LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (0 0 0) to (4.42745 2.55619 121.053) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90327 5.11238 6.26136 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.99501 ghost atom cutoff = 7.99501 binsize = 3.99751, bins = 2 1 31 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) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -409.36278 -409.36278 4161.908 -1059.796 -1059.796 14605.316 -409.36278 0 100 -410.08744 -410.08744 92.980552 177.60362 -179.61 280.94804 -410.08744 0 200 -410.09482 -410.09482 -3.842564 20.1258 -8.9709208 -22.682571 -410.09482 0 300 -410.09572 -410.09572 -21.555993 -7.3906191 -14.852053 -42.425308 -410.09572 0 400 -410.37881 -410.37881 -550.89818 -1169.1605 -315.46463 -168.06945 -410.37881 0 500 -410.5014 -410.5014 58.835917 56.608326 -19.388278 139.2877 -410.5014 0 600 -410.55223 -410.55223 249.78292 272.70135 91.119201 385.52819 -410.55223 0 700 -410.56958 -410.56958 -27.987715 240.74526 -220.07229 -104.63611 -410.56958 0 800 -410.57427 -410.57427 80.596616 122.57142 -16.326176 135.54461 -410.57427 0 900 -410.57778 -410.57778 64.136028 46.61272 57.144926 88.650437 -410.57778 0 1000 -410.5826 -410.5826 -31.438967 -102.96311 -43.541563 52.187768 -410.5826 0 1100 -410.58428 -410.58428 -40.419227 -136.75876 46.737881 -31.236806 -410.58428 0 1200 -410.58629 -410.58629 -64.049156 -104.47261 27.141108 -114.81597 -410.58629 0 1300 -410.58824 -410.58824 91.608221 103.27887 123.54312 48.002669 -410.58824 0 1400 -410.58897 -410.58897 10.625313 9.9191379 9.1635124 12.79329 -410.58897 0 1500 -410.58916 -410.58916 14.325891 -31.354754 -33.47153 107.80396 -410.58916 0 1600 -410.58929 -410.58929 4.1527278 -21.772381 31.032791 3.1977734 -410.58929 0 1700 -410.58935 -410.58935 20.697098 34.735048 34.511023 -7.1547764 -410.58935 0 1800 -410.5894 -410.5894 -0.54969036 -6.9280603 4.3862536 0.89273559 -410.5894 0 1900 -410.58943 -410.58943 -1.7222115 2.536299 -6.9297862 -0.77314717 -410.58943 0 2000 -410.58944 -410.58944 -0.023972763 -0.1351077 0.031381948 0.031807459 -410.58944 0 2100 -410.58944 -410.58944 0.22059528 0.19836201 0.16981127 0.29361255 -410.58944 0 2200 -410.58944 -410.58944 0.16548856 -0.3605526 0.39865971 0.45835858 -410.58944 0 2300 -410.58944 -410.58944 0.015169009 -0.0032495612 0.019264363 0.029492226 -410.58944 0 2400 -410.58944 -410.58944 0.0047773834 -0.00068542643 0.0032202436 0.011797333 -410.58944 0 2423 -410.58944 -410.58944 -0.036440818 -0.036675316 -0.039634213 -0.033012924 -410.58944 0 Loop time of 5.37932 on 1 procs for 2423 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.362778674 -410.589438256 -410.589438256 Force two-norm initial, final = 13.8929 5.54831e-05 Force max component initial, final = 12.4889 3.38016e-05 Final line search alpha, max atom move = 1 3.38016e-05 Iterations, force evaluations = 2423 4841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6936 | 3.6936 | 3.6936 | 0.0 | 68.66 Neigh | 1.0483 | 1.0483 | 1.0483 | 0.0 | 19.49 Comm | 0.22888 | 0.22888 | 0.22888 | 0.0 | 4.25 Output | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.408 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19707 ave 19707 max 19707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19707 Ave neighs/atom = 169.888 Neighbor list builds = 1082 Dangerous builds = 619 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2423 -409.29314 -409.29314 4321.1818 2221.8403 -4262.1013 15003.806 -409.29314 0 2500 -410.18715 -410.18715 -379.50852 444.51406 -1522.1651 -60.874571 -410.18715 0 2600 -410.4915 -410.4915 792.53296 -248.84621 1503.3218 1123.1233 -410.4915 0 2700 -410.55118 -410.55118 -262.65092 72.642439 -524.83257 -335.76264 -410.55118 0 2800 -410.57564 -410.57564 134.43557 -239.42462 -178.81099 821.54233 -410.57564 0 2900 -410.58035 -410.58035 104.43718 75.896741 126.21511 111.1997 -410.58035 0 3000 -410.58124 -410.58124 12.751784 36.615829 10.666938 -9.0274161 -410.58124 0 3100 -410.58148 -410.58148 24.719731 22.571661 5.4657404 46.12179 -410.58148 0 3200 -410.58213 -410.58213 27.00561 4.6197829 85.552003 -9.1549555 -410.58213 0 3300 -410.58232 -410.58232 7.9339264 28.713342 15.843915 -20.755478 -410.58232 0 3400 -410.58242 -410.58242 -0.89029521 -8.5788408 7.2529332 -1.344978 -410.58242 0 3500 -410.58247 -410.58247 11.213968 4.4334532 18.345633 10.862817 -410.58247 0 3600 -410.5825 -410.5825 0.15598793 -0.52597309 0.73167735 0.26225954 -410.5825 0 3700 -410.58251 -410.58251 14.000831 -25.338595 23.273077 44.068011 -410.58251 0 3800 -410.58252 -410.58252 -0.59070997 -1.1072685 -0.98200129 0.31713993 -410.58252 0 3900 -410.58252 -410.58252 1.6325679 2.5646143 -0.49676211 2.8298515 -410.58252 0 4000 -410.58252 -410.58252 0.56383894 0.50797311 0.55576847 0.62777525 -410.58252 0 4100 -410.58252 -410.58252 1.4113357 0.7260911 3.3929217 0.1149942 -410.58252 0 4200 -410.58252 -410.58252 -0.38756623 -1.7494607 -0.59906323 1.1858253 -410.58252 0 4300 -410.58252 -410.58252 -0.0056691352 -0.011842264 0.037141148 -0.042306289 -410.58252 0 4400 -410.58252 -410.58252 -0.018510912 0.0082567484 -0.021456502 -0.042332982 -410.58252 0 4500 -410.58252 -410.58252 -0.079161918 -0.18039446 0.075759922 -0.13285121 -410.58252 0 4599 -410.58252 -410.58252 0.027715949 0.024709851 0.008860627 0.049577368 -410.58252 0 Loop time of 4.89905 on 1 procs for 2176 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.293142062 -410.582521757 -410.582521757 Force two-norm initial, final = 14.7651 6.14502e-05 Force max component initial, final = 12.8284 4.23873e-05 Final line search alpha, max atom move = 1 4.23873e-05 Iterations, force evaluations = 2176 4349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8615 | 3.8615 | 3.8615 | 0.0 | 78.82 Neigh | 0.55155 | 0.55155 | 0.55155 | 0.0 | 11.26 Comm | 0.1332 | 0.1332 | 0.1332 | 0.0 | 2.72 Output | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3523 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19703 ave 19703 max 19703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19703 Ave neighs/atom = 169.853 Neighbor list builds = 490 Dangerous builds = 253 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4599 -410.58252 -410.58252 0.027715949 0.024709851 0.0088606269 0.049577368 -410.58252 0 4600 -410.58252 -410.58252 -0.017504424 -0.017670632 -0.026149994 -0.0086926456 -410.58252 0 4700 -410.58252 -410.58252 2.8332603e-05 1.6373919e-05 3.9598611e-05 2.902528e-05 -410.58252 0 4800 -410.58252 -410.58252 -4.0035317e-09 7.9487924e-09 -2.0627947e-08 6.685596e-10 -410.58252 0 4811 -410.58252 -410.58252 7.1799878e-09 1.3102492e-09 -8.9902203e-09 2.9219934e-08 -410.58252 0 Loop time of 0.272098 on 1 procs for 212 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 = -410.582521757 -410.582521757 -410.582521757 Force two-norm initial, final = 5.57393e-05 2.72984e-11 Force max component initial, final = 4.23902e-05 2.4984e-11 Final line search alpha, max atom move = 1 2.4984e-11 Iterations, force evaluations = 212 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2391 | 0.2391 | 0.2391 | 0.0 | 87.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073903 | 0.0073903 | 0.0073903 | 0.0 | 2.72 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.10 Other | | 0.02528 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 4811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4811 -410.57191 -410.57191 23.919151 -386.84755 370.52529 88.07971 -410.57191 0 4900 -410.57208 -410.57208 -1.5942131 -1.5265457 -1.634598 -1.6214957 -410.57208 0 5000 -410.57208 -410.57208 -1.0191164 -0.33068413 -1.4156555 -1.3110096 -410.57208 0 5100 -410.57208 -410.57208 -0.51916747 -0.45734424 -0.47092216 -0.62923599 -410.57208 0 5200 -410.57208 -410.57208 -2.4759552e-05 -0.019202065 -0.029505143 0.04863293 -410.57208 0 5300 -410.57208 -410.57208 -4.4480029e-05 0.0013212575 -0.00080463901 -0.00065005855 -410.57208 0 5400 -410.57208 -410.57208 -0.00013789307 -0.0001107339 -0.0001816886 -0.0001212567 -410.57208 0 5500 -410.57208 -410.57208 7.0386708e-09 2.388285e-07 -1.3447614e-08 -2.0426487e-07 -410.57208 0 5555 -410.57208 -410.57208 2.8907101e-08 1.9017813e-08 3.7586319e-08 3.011717e-08 -410.57208 0 Loop time of 1.25871 on 1 procs for 744 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.571911478 -410.572080198 -410.572080198 Force two-norm initial, final = 0.465489 4.58723e-11 Force max component initial, final = 0.330767 3.21283e-11 Final line search alpha, max atom move = 1 3.21283e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0809 | 1.0809 | 1.0809 | 0.0 | 85.87 Neigh | 0.028633 | 0.028633 | 0.028633 | 0.0 | 2.27 Comm | 0.0493 | 0.0493 | 0.0493 | 0.0 | 3.92 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.07 Other | | 0.09892 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 5555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5555 -410.54455 -410.54455 61.423847 -400.99656 360.24852 225.01958 -410.54455 0 5600 -410.545 -410.545 2.3895055 2.6696845 2.0747115 2.4241206 -410.545 0 5700 -410.545 -410.545 -1.1711737 0.67041682 -0.76302833 -3.4209097 -410.545 0 5800 -410.545 -410.545 -1.4356528 1.5600812 -1.7886769 -4.0783626 -410.545 0 5900 -410.545 -410.545 -0.48685766 -0.10179338 -1.3489266 -0.009852973 -410.545 0 6000 -410.54501 -410.54501 -0.093337795 -0.14475396 -0.13949943 0.0042399969 -410.54501 0 6100 -410.54501 -410.54501 -0.011530127 -0.029665975 -0.018682228 0.013757822 -410.54501 0 6200 -410.54501 -410.54501 -0.010070653 -0.0157002 -0.019011901 0.0045001418 -410.54501 0 6300 -410.54501 -410.54501 -3.0674533e-06 -0.00012783734 -0.00024355189 0.00036218687 -410.54501 0 6400 -410.54501 -410.54501 -4.7202671e-08 5.0137331e-07 8.6423347e-08 -7.2940468e-07 -410.54501 0 6419 -410.54501 -410.54501 -8.4523201e-09 -1.4858605e-08 1.4981878e-08 -2.5480233e-08 -410.54501 0 Loop time of 1.57936 on 1 procs for 864 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.54455223 -410.54500528 -410.54500528 Force two-norm initial, final = 0.505991 3.57114e-11 Force max component initial, final = 0.342871 2.17852e-11 Final line search alpha, max atom move = 1 2.17852e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3934 | 1.3934 | 1.3934 | 0.0 | 88.22 Neigh | 0.010858 | 0.010858 | 0.010858 | 0.0 | 0.69 Comm | 0.045592 | 0.045592 | 0.045592 | 0.0 | 2.89 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.06 Other | | 0.1283 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 6419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6419 -410.50731 -410.50731 86.923163 -377.42757 331.06068 307.13638 -410.50731 0 6500 -410.50802 -410.50802 -0.35494042 -0.17816269 -0.11694087 -0.7697177 -410.50802 0 6600 -410.50802 -410.50802 -0.13079727 0.032982403 -0.15959946 -0.26577475 -410.50802 0 6700 -410.50802 -410.50802 0.014882319 0.012211928 0.0094416286 0.0229934 -410.50802 0 6800 -410.50802 -410.50802 -0.051587666 -0.0036310638 -0.09958181 -0.051550125 -410.50802 0 6900 -410.50802 -410.50802 -3.7377637e-08 -1.8115867e-07 -1.2524074e-07 1.9426649e-07 -410.50802 0 6927 -410.50802 -410.50802 -1.7080176e-06 -1.7270865e-06 -1.8969072e-06 -1.500059e-06 -410.50802 0 Loop time of 0.764869 on 1 procs for 508 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.507310052 -410.508024268 -410.508024268 Force two-norm initial, final = 0.514867 2.72169e-09 Force max component initial, final = 0.322732 1.62175e-09 Final line search alpha, max atom move = 1 1.62175e-09 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65473 | 0.65473 | 0.65473 | 0.0 | 85.60 Neigh | 0.017401 | 0.017401 | 0.017401 | 0.0 | 2.28 Comm | 0.034425 | 0.034425 | 0.034425 | 0.0 | 4.50 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.08 Other | | 0.05762 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 6927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6927 -410.46671 -410.46671 112.70144 -298.04344 288.00296 348.1448 -410.46671 0 7000 -410.46753 -410.46753 1.0536826 -1.9433492 -4.3875007 9.4918978 -410.46753 0 7100 -410.46753 -410.46753 -0.33684156 0.20266339 -0.97824428 -0.23494379 -410.46753 0 7200 -410.46753 -410.46753 -0.39535163 -0.51181211 -0.0348406 -0.63940217 -410.46753 0 7300 -410.46753 -410.46753 0.03235891 -0.070536815 0.11847622 0.049137328 -410.46753 0 7400 -410.46753 -410.46753 -0.008484193 -0.010699204 -0.0050507299 -0.0097026448 -410.46753 0 7500 -410.46753 -410.46753 -2.9661385e-06 2.4414744e-06 -1.3792539e-07 -1.1201964e-05 -410.46753 0 7600 -410.46753 -410.46753 1.0668343e-06 1.7398342e-06 5.7723847e-07 8.834304e-07 -410.46753 0 7700 -410.46753 -410.46753 9.9657117e-09 -3.7018616e-08 2.8912582e-08 3.8003169e-08 -410.46753 0 7731 -410.46753 -410.46753 4.9016322e-08 6.4658345e-08 3.7318758e-08 4.5071862e-08 -410.46753 0 Loop time of 1.5667 on 1 procs for 804 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.466714605 -410.467531099 -410.467531099 Force two-norm initial, final = 0.477888 7.48049e-11 Force max component initial, final = 0.297711 5.531e-11 Final line search alpha, max atom move = 1 5.531e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3527 | 1.3527 | 1.3527 | 0.0 | 86.34 Neigh | 0.01845 | 0.01845 | 0.01845 | 0.0 | 1.18 Comm | 0.044031 | 0.044031 | 0.044031 | 0.0 | 2.81 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.06 Other | | 0.1504 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 7731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7731 -410.42801 -410.42801 143.75832 -162.42503 236.63138 357.06862 -410.42801 0 7800 -410.42876 -410.42876 -0.86690479 -2.5322076 0.68023615 -0.74874292 -410.42876 0 7900 -410.42877 -410.42877 -2.1148762 -1.5352328 -4.1761502 -0.6332455 -410.42877 0 8000 -410.42877 -410.42877 -2.233884 -3.718841 -2.2490489 -0.733762 -410.42877 0 8100 -410.42877 -410.42877 -0.22050774 2.1267713 2.9535292 -5.7418237 -410.42877 0 8200 -410.42877 -410.42877 -0.020034188 6.1644351e-06 0.014456581 -0.074565311 -410.42877 0 8300 -410.42877 -410.42877 -0.0035468881 0.018706068 -0.012309105 -0.017037628 -410.42877 0 8400 -410.42877 -410.42877 -0.00098494175 -0.00072295528 -0.0010580818 -0.0011737881 -410.42877 0 8500 -410.42877 -410.42877 3.2814964e-09 4.3606091e-09 5.9918734e-09 -5.0799338e-10 -410.42877 0 8555 -410.42877 -410.42877 -2.8278052e-08 -5.221248e-08 -1.226957e-08 -2.0352105e-08 -410.42877 0 Loop time of 1.19565 on 1 procs for 824 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.428007685 -410.428769118 -410.428769118 Force two-norm initial, final = 0.408371 6.13949e-11 Force max component initial, final = 0.305368 4.46637e-11 Final line search alpha, max atom move = 1 4.46637e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96322 | 0.96322 | 0.96322 | 0.0 | 80.56 Neigh | 0.076051 | 0.076051 | 0.076051 | 0.0 | 6.36 Comm | 0.053042 | 0.053042 | 0.053042 | 0.0 | 4.44 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.07 Other | | 0.1024 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19738 ave 19738 max 19738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19738 Ave neighs/atom = 170.155 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 : 8555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8555 -410.39509 -410.39509 164.93512 -16.73015 179.30479 332.23072 -410.39509 0 8600 -410.39566 -410.39566 0.41742639 0.20692707 2.7508795 -1.7055274 -410.39566 0 8700 -410.39567 -410.39567 0.67955669 1.1372329 0.63328589 0.2681513 -410.39567 0 8800 -410.39567 -410.39567 0.0062475154 -0.0094208574 -0.026741678 0.054905082 -410.39567 0 8900 -410.39567 -410.39567 -0.041401968 -0.085400628 -0.040345975 0.001540697 -410.39567 0 9000 -410.39567 -410.39567 6.209567e-05 -0.0003483235 -0.00016372373 0.00069833423 -410.39567 0 9087 -410.39567 -410.39567 2.0928097e-06 -3.2883305e-07 3.7420158e-06 2.8652462e-06 -410.39567 0 Loop time of 1.01651 on 1 procs for 532 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.395088848 -410.395674924 -410.395674924 Force two-norm initial, final = 0.338214 2.0496e-08 Force max component initial, final = 0.284156 5.22647e-09 Final line search alpha, max atom move = 1 5.22647e-09 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90552 | 0.90552 | 0.90552 | 0.0 | 89.08 Neigh | 0.018835 | 0.018835 | 0.018835 | 0.0 | 1.85 Comm | 0.016906 | 0.016906 | 0.016906 | 0.0 | 1.66 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.05 Other | | 0.07461 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9087 -410.37096 -410.37096 151.75681 73.275169 115.42649 266.56879 -410.37096 0 9100 -410.37123 -410.37123 -9.4216508 45.113584 -82.921775 9.5432376 -410.37123 0 9200 -410.37129 -410.37129 1.9524683 -0.64692798 5.2059506 1.2983823 -410.37129 0 9300 -410.37129 -410.37129 -0.14501279 -0.32903565 0.15142831 -0.25743102 -410.37129 0 9400 -410.37129 -410.37129 2.2535399e-05 -0.00020407268 4.0638355e-05 0.00023104052 -410.37129 0 9500 -410.37129 -410.37129 2.1155619e-08 1.0751575e-09 5.9298687e-08 3.0930133e-09 -410.37129 0 9595 -410.37129 -410.37129 8.3959216e-09 9.3337155e-09 2.285832e-09 1.3568217e-08 -410.37129 0 Loop time of 0.828275 on 1 procs for 508 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.370957911 -410.371292088 -410.371292088 Force two-norm initial, final = 0.266327 1.62974e-11 Force max component initial, final = 0.228024 1.16064e-11 Final line search alpha, max atom move = 1 1.16064e-11 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72821 | 0.72821 | 0.72821 | 0.0 | 87.92 Neigh | 0.016447 | 0.016447 | 0.016447 | 0.0 | 1.99 Comm | 0.029544 | 0.029544 | 0.029544 | 0.0 | 3.57 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.07 Other | | 0.05342 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 9595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9595 -410.35793 -410.35793 92.128135 71.723376 44.369705 160.29133 -410.35793 0 9600 -410.358 -410.358 -21.530529 -31.494659 -1.7985522 -31.298376 -410.358 0 9700 -410.35803 -410.35803 -0.10072683 -0.085718991 0.21091969 -0.42738119 -410.35803 0 9800 -410.35803 -410.35803 -0.06610878 -0.29623324 0.0946355 0.003271402 -410.35803 0 9900 -410.35803 -410.35803 -0.015056134 -0.029377124 0.010046737 -0.025838016 -410.35803 0 9965 -410.35803 -410.35803 -0.01229384 -0.0065710445 -0.018537518 -0.011772957 -410.35803 0 Loop time of 0.575173 on 1 procs for 370 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.357933053 -410.35803076 -410.35803076 Force two-norm initial, final = 0.159057 1.96452e-05 Force max component initial, final = 0.137129 1.58605e-05 Final line search alpha, max atom move = 1 1.58605e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47446 | 0.47446 | 0.47446 | 0.0 | 82.49 Neigh | 0.012179 | 0.012179 | 0.012179 | 0.0 | 2.12 Comm | 0.027515 | 0.027515 | 0.027515 | 0.0 | 4.78 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.03 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.07 Other | | 0.06045 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 9965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9965 -410.35695 -410.35695 2.2771106 9.6010594 -30.486822 27.717094 -410.35695 0 10000 -410.35696 -410.35696 0.48345904 0.25841636 0.68577573 0.50618503 -410.35696 0 10100 -410.35696 -410.35696 -1.2882271 -0.55410523 -1.5781267 -1.7324492 -410.35696 0 10200 -410.35696 -410.35696 -0.28173111 -0.23599966 -0.073555439 -0.53563823 -410.35696 0 10300 -410.35696 -410.35696 -0.035629289 -0.043428342 -0.13343941 0.069979884 -410.35696 0 10400 -410.35696 -410.35696 -0.031603496 -0.027855132 -0.039792893 -0.027162464 -410.35696 0 10500 -410.35696 -410.35696 1.1338587e-05 1.1693381e-06 -5.6704369e-06 3.8516859e-05 -410.35696 0 10600 -410.35696 -410.35696 8.9137435e-07 1.107372e-06 1.5229224e-06 4.3828671e-08 -410.35696 0 10700 -410.35696 -410.35696 1.0341488e-08 -5.2682906e-08 9.9965253e-08 -1.6257882e-08 -410.35696 0 10763 -410.35696 -410.35696 1.2234398e-09 -3.8283291e-09 3.7689453e-09 3.7297034e-09 -410.35696 0 Loop time of 1.22372 on 1 procs for 798 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.356950492 -410.356963961 -410.356963961 Force two-norm initial, final = 0.0397748 8.60032e-12 Force max component initial, final = 0.0260833 3.27535e-12 Final line search alpha, max atom move = 1 3.27535e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0497 | 1.0497 | 1.0497 | 0.0 | 85.78 Neigh | 0.0018809 | 0.0018809 | 0.0018809 | 0.0 | 0.15 Comm | 0.024735 | 0.024735 | 0.024735 | 0.0 | 2.02 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.07 Other | | 0.1464 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10763 -410.36698 -410.36698 -84.508438 -38.224808 -102.62882 -112.67169 -410.36698 0 10800 -410.36712 -410.36712 -1.0668345 -3.9108957 -11.235547 11.945939 -410.36712 0 10900 -410.36713 -410.36713 2.2685623 2.1495962 1.5453469 3.1107438 -410.36713 0 11000 -410.36713 -410.36713 0.21160619 0.39788532 -0.2901046 0.52703785 -410.36713 0 11100 -410.36713 -410.36713 -0.071618328 0.057412358 -0.26375777 -0.0085095741 -410.36713 0 11200 -410.36713 -410.36713 -0.052585725 -0.08028743 -0.10506536 0.027595614 -410.36713 0 11300 -410.36713 -410.36713 -0.0010627428 -0.0015472293 -0.00092936447 -0.0007116347 -410.36713 0 11400 -410.36713 -410.36713 -1.2762557e-05 -5.0691327e-07 -1.5412627e-05 -2.2368131e-05 -410.36713 0 11500 -410.36713 -410.36713 -8.5885768e-08 -5.6211124e-07 -3.195157e-07 6.2396963e-07 -410.36713 0 11510 -410.36713 -410.36713 -2.0427689e-08 -1.9242084e-08 -4.3469098e-08 1.4281164e-09 -410.36713 0 Loop time of 1.62038 on 1 procs for 747 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.366983967 -410.367125806 -410.367125806 Force two-norm initial, final = 0.144376 1.46125e-10 Force max component initial, final = 0.0963976 4.53954e-11 Final line search alpha, max atom move = 1 4.53954e-11 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4183 | 1.4183 | 1.4183 | 0.0 | 87.53 Neigh | 0.020966 | 0.020966 | 0.020966 | 0.0 | 1.29 Comm | 0.022856 | 0.022856 | 0.022856 | 0.0 | 1.41 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.05 Other | | 0.1573 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11510 -410.38597 -410.38597 -142.94953 -13.215763 -167.91964 -247.71318 -410.38597 0 11600 -410.3864 -410.3864 -0.4334975 -0.7453959 -0.36121552 -0.19388109 -410.3864 0 11700 -410.3864 -410.3864 -0.6123334 0.23766054 -1.692113 -0.38254776 -410.3864 0 11800 -410.3864 -410.3864 -0.11948302 -0.1659187 -0.11797133 -0.074559033 -410.3864 0 11900 -410.3864 -410.3864 0.0056274298 -0.032132443 -0.01728366 0.066298393 -410.3864 0 12000 -410.3864 -410.3864 -5.7386295e-05 -0.00011649744 -9.5981396e-05 4.031995e-05 -410.3864 0 12100 -410.3864 -410.3864 -1.9345182e-07 2.1707608e-06 2.7765639e-06 -5.5276802e-06 -410.3864 0 12200 -410.3864 -410.3864 8.0672173e-09 -2.5867166e-08 6.8268509e-08 -1.8199692e-08 -410.3864 0 12213 -410.3864 -410.3864 -6.1050421e-09 1.1794442e-09 1.1929098e-09 -2.068748e-08 -410.3864 0 Loop time of 1.24297 on 1 procs for 703 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.385972341 -410.386398531 -410.386398531 Force two-norm initial, final = 0.270022 1.8844e-11 Force max component initial, final = 0.21192 1.76981e-11 Final line search alpha, max atom move = 1 1.76981e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0827 | 1.0827 | 1.0827 | 0.0 | 87.11 Neigh | 0.015306 | 0.015306 | 0.015306 | 0.0 | 1.23 Comm | 0.023938 | 0.023938 | 0.023938 | 0.0 | 1.93 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.06 Other | | 0.1201 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 12213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12213 -410.41197 -410.41197 -172.85878 76.318896 -227.14377 -367.75146 -410.41197 0 12300 -410.41274 -410.41274 -0.3184933 -1.9242858 2.6052239 -1.6364181 -410.41274 0 12400 -410.41274 -410.41274 -1.1103196 0.99153082 -0.63801115 -3.6844786 -410.41274 0 12500 -410.41274 -410.41274 -0.31089818 -0.47399186 0.087259771 -0.54596246 -410.41274 0 12600 -410.41274 -410.41274 0.024583959 0.023738954 -0.09770148 0.1477144 -410.41274 0 12700 -410.41274 -410.41274 -0.00015708768 0.0028903596 -0.0033966608 3.5038124e-05 -410.41274 0 12800 -410.41274 -410.41274 -0.00018526291 0.0021884798 -0.0016261423 -0.0011181263 -410.41274 0 12900 -410.41274 -410.41274 -3.0192843e-05 2.1996053e-06 0.00029257293 -0.00038535107 -410.41274 0 12992 -410.41274 -410.41274 -2.8421728e-09 3.7216892e-09 -3.0579224e-10 -1.1942415e-08 -410.41274 0 Loop time of 1.21439 on 1 procs for 779 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.411966972 -410.412744305 -410.412744305 Force two-norm initial, final = 0.39077 2.61119e-11 Force max component initial, final = 0.314578 1.0216e-11 Final line search alpha, max atom move = 1 1.0216e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0483 | 1.0483 | 1.0483 | 0.0 | 86.32 Neigh | 0.02217 | 0.02217 | 0.02217 | 0.0 | 1.83 Comm | 0.025037 | 0.025037 | 0.025037 | 0.0 | 2.06 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.0096605 | 0.0096605 | 0.0096605 | 0.0 | 0.80 Other | | 0.1091 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 12992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12992 -410.44286 -410.44286 -183.28084 183.44447 -281.81026 -451.47674 -410.44286 0 13000 -410.44358 -410.44358 11.953047 61.639434 -54.902898 29.122605 -410.44358 0 13100 -410.44393 -410.44393 6.6795115 5.07458 8.0402508 6.9237039 -410.44393 0 13200 -410.44393 -410.44393 -0.074205794 1.0961124 -0.87566432 -0.44306543 -410.44393 0 13300 -410.44393 -410.44393 -0.00046297121 0.010816173 -0.02343971 0.011234623 -410.44393 0 13400 -410.44393 -410.44393 -6.9550591e-05 -6.9768541e-05 -6.9675867e-05 -6.9207365e-05 -410.44393 0 13500 -410.44393 -410.44393 -1.2939018e-09 6.0857474e-09 1.0154813e-09 -1.0982934e-08 -410.44393 0 13508 -410.44393 -410.44393 -7.5568317e-09 -6.7887517e-09 -7.9189918e-09 -7.9627516e-09 -410.44393 0 Loop time of 1.25219 on 1 procs for 516 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.442861854 -410.443932051 -410.443932051 Force two-norm initial, final = 0.496452 1.3903e-11 Force max component initial, final = 0.386143 6.81101e-12 Final line search alpha, max atom move = 1 6.81101e-12 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0011 | 1.0011 | 1.0011 | 0.0 | 79.95 Neigh | 0.065495 | 0.065495 | 0.065495 | 0.0 | 5.23 Comm | 0.063284 | 0.063284 | 0.063284 | 0.0 | 5.05 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.05 Other | | 0.1215 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19663 ave 19663 max 19663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19663 Ave neighs/atom = 169.509 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13508 -410.47515 -410.47515 -175.13727 271.64486 -330.23392 -466.82274 -410.47515 0 13600 -410.47626 -410.47626 -1.1404879 5.6574457 -1.5911737 -7.4877358 -410.47626 0 13700 -410.47627 -410.47627 0.24514596 -0.32219604 1.0900636 -0.03242964 -410.47627 0 13800 -410.47627 -410.47627 -0.31090726 -0.40234528 -0.2540447 -0.27633178 -410.47627 0 13900 -410.47627 -410.47627 -0.00089451683 -3.0640538e-05 -0.00046009788 -0.0021928121 -410.47627 0 14000 -410.47627 -410.47627 0.0075313735 0.0043611298 0.0061978466 0.012035144 -410.47627 0 14100 -410.47627 -410.47627 0.00013395413 0.00012704394 0.00010689443 0.00016792403 -410.47627 0 14200 -410.47627 -410.47627 2.4980304e-08 6.0647647e-08 8.0345169e-08 -6.6051903e-08 -410.47627 0 14300 -410.47627 -410.47627 -3.5405809e-08 -4.3494568e-08 -1.7019256e-08 -4.5703603e-08 -410.47627 0 14310 -410.47627 -410.47627 1.3191303e-10 3.7253798e-09 2.0484878e-09 -5.3781285e-09 -410.47627 0 Loop time of 1.85606 on 1 procs for 802 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.475151211 -410.47627095 -410.47627095 Force two-norm initial, final = 0.554446 7.80217e-12 Force max component initial, final = 0.399207 4.59963e-12 Final line search alpha, max atom move = 1 4.59963e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4295 | 1.4295 | 1.4295 | 0.0 | 77.02 Neigh | 0.079686 | 0.079686 | 0.079686 | 0.0 | 4.29 Comm | 0.086533 | 0.086533 | 0.086533 | 0.0 | 4.66 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.05 Other | | 0.2592 | | | 13.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 14310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14310 -410.50299 -410.50299 -141.24397 332.15455 -367.39378 -388.4927 -410.50299 0 14400 -410.50381 -410.50381 -1.2529216 -6.2085034 -0.6366374 3.086376 -410.50381 0 14500 -410.50381 -410.50381 -0.028846398 -0.31622745 0.36136818 -0.13167992 -410.50381 0 14600 -410.50381 -410.50381 -0.026587385 -0.18596494 -0.15042881 0.25663159 -410.50381 0 14659 -410.50381 -410.50381 -0.030390942 -0.023870846 -0.023154345 -0.044147634 -410.50381 0 Loop time of 0.857581 on 1 procs for 349 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.502991754 -410.503811066 -410.503811066 Force two-norm initial, final = 0.547275 5.54884e-05 Force max component initial, final = 0.332172 3.77512e-05 Final line search alpha, max atom move = 1 3.77512e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6854 | 0.6854 | 0.6854 | 0.0 | 79.92 Neigh | 0.062693 | 0.062693 | 0.062693 | 0.0 | 7.31 Comm | 0.028372 | 0.028372 | 0.028372 | 0.0 | 3.31 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.01 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.05 Other | | 0.08064 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19687 ave 19687 max 19687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19687 Ave neighs/atom = 169.716 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 : 14659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14659 -410.51866 -410.51866 -74.254746 372.55299 -386.81644 -208.50079 -410.51866 0 14700 -410.51898 -410.51898 24.512475 25.338161 48.736157 -0.53689308 -410.51898 0 14800 -410.519 -410.519 -2.7029602 2.1226118 -2.5278475 -7.7036451 -410.519 0 14900 -410.519 -410.519 -1.0412604 0.70803884 -1.9450532 -1.886767 -410.519 0 15000 -410.519 -410.519 -0.20597118 -0.22614867 -0.65012371 0.25835885 -410.519 0 15100 -410.519 -410.519 -0.010045164 -0.00074341147 -0.0065142472 -0.022877834 -410.519 0 15200 -410.519 -410.519 -0.0030209961 -0.00053949619 -0.0034858186 -0.0050376737 -410.519 0 15300 -410.519 -410.519 -0.002014375 -0.00021322984 -0.012823566 0.006993671 -410.519 0 15400 -410.519 -410.519 -3.3054716e-05 0.0014201687 0.0025901861 -0.004109519 -410.519 0 15500 -410.519 -410.519 -6.8535308e-09 -9.2715113e-09 -6.8298106e-09 -4.4592706e-09 -410.519 0 15525 -410.519 -410.519 -2.5693371e-09 6.3666296e-09 -2.7463341e-08 1.33887e-08 -410.519 0 Loop time of 1.02044 on 1 procs for 866 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.518658203 -410.518996702 -410.518996702 Force two-norm initial, final = 0.49571 4.26492e-11 Force max component initial, final = 0.3307 2.34846e-11 Final line search alpha, max atom move = 1 2.34846e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87595 | 0.87595 | 0.87595 | 0.0 | 85.84 Neigh | 0.014162 | 0.014162 | 0.014162 | 0.0 | 1.39 Comm | 0.025574 | 0.025574 | 0.025574 | 0.0 | 2.51 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.08 Other | | 0.1037 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 15525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15525 -410.51429 -410.51429 21.455761 385.43082 -383.59987 62.536328 -410.51429 0 15600 -410.51446 -410.51446 1.6103197 0.3939535 3.7962011 0.64080459 -410.51446 0 15700 -410.51446 -410.51446 2.366885 1.2421335 0.20658657 5.6519348 -410.51446 0 15800 -410.51446 -410.51446 1.4767081 3.1774875 -0.71157375 1.9642105 -410.51446 0 15900 -410.51446 -410.51446 0.59422685 -1.4951128 2.7111272 0.56666612 -410.51446 0 16000 -410.51446 -410.51446 0.30030827 0.30189335 0.8280017 -0.22897022 -410.51446 0 16100 -410.51446 -410.51446 2.1283812 1.9968847 0.78855103 3.599708 -410.51446 0 16200 -410.51446 -410.51446 1.1964665 1.6315706 1.1332498 0.82457913 -410.51446 0 16300 -410.51446 -410.51446 -0.0072689114 -0.0098271954 -0.018597073 0.0066175345 -410.51446 0 16400 -410.51446 -410.51446 -0.00064527633 -0.002759422 0.0026829723 -0.0018593792 -410.51446 0 16500 -410.51446 -410.51446 -4.4958118e-05 0.00011473446 -0.00037592861 0.0001263198 -410.51446 0 16600 -410.51446 -410.51446 -9.6122522e-07 -2.7920384e-06 1.831552e-07 -2.7479243e-07 -410.51446 0 16700 -410.51446 -410.51446 -9.7586207e-09 -9.6236273e-09 2.18668e-09 -2.1838915e-08 -410.51446 0 16726 -410.51446 -410.51446 -2.8089641e-09 -7.8501782e-09 -8.1466824e-09 7.5699684e-09 -410.51446 0 Loop time of 2.39689 on 1 procs for 1201 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.514293824 -410.51446194 -410.51446194 Force two-norm initial, final = 0.468828 1.80819e-11 Force max component initial, final = 0.329494 6.96682e-12 Final line search alpha, max atom move = 1 6.96682e-12 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0451 | 2.0451 | 2.0451 | 0.0 | 85.32 Neigh | 0.0096545 | 0.0096545 | 0.0096545 | 0.0 | 0.40 Comm | 0.085112 | 0.085112 | 0.085112 | 0.0 | 3.55 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Modify | 0.0014572 | 0.0014572 | 0.0014572 | 0.0 | 0.06 Other | | 0.2553 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 16726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16726 -410.48442 -410.48442 135.4229 364.70622 -355.83177 397.39424 -410.48442 0 16800 -410.4853 -410.4853 -11.868269 -3.015286 -16.653809 -15.935711 -410.4853 0 16900 -410.48531 -410.48531 -3.7804073 -3.5213306 1.2250877 -9.0449792 -410.48531 0 17000 -410.48531 -410.48531 -3.3727921 -1.5187198 -5.309514 -3.2901424 -410.48531 0 17100 -410.48532 -410.48532 -3.1421514 -2.4069618 -2.0692947 -4.9501978 -410.48532 0 17200 -410.48532 -410.48532 0.22141968 0.13433684 0.3207901 0.20913211 -410.48532 0 17300 -410.48532 -410.48532 0.25592855 0.37708735 0.33276799 0.057930315 -410.48532 0 17400 -410.48532 -410.48532 0.35168804 0.26303931 0.3912598 0.40076502 -410.48532 0 17500 -410.48532 -410.48532 0.19635232 0.12854207 0.27001582 0.19049908 -410.48532 0 17510 -410.48532 -410.48532 0.083092557 0.25635589 0.030987195 -0.038065414 -410.48532 0 Loop time of 1.22596 on 1 procs for 784 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.484423279 -410.48531786 -410.48531786 Force two-norm initial, final = 0.562968 0.000225194 Force max component initial, final = 0.339727 0.00021913 Final line search alpha, max atom move = 1 0.00021913 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0565 | 1.0565 | 1.0565 | 0.0 | 86.18 Neigh | 0.020597 | 0.020597 | 0.020597 | 0.0 | 1.68 Comm | 0.027815 | 0.027815 | 0.027815 | 0.0 | 2.27 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.07 Other | | 0.1199 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19679 ave 19679 max 19679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19679 Ave neighs/atom = 169.647 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 : 17510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17510 -410.42824 -410.42824 250.1174 310.50521 -306.63119 746.47817 -410.42824 0 17600 -410.43095 -410.43095 -18.839821 -35.341659 6.551777 -27.729582 -410.43095 0 17700 -410.43097 -410.43097 -2.1795215 -3.3566722 -1.4474976 -1.7343948 -410.43097 0 17800 -410.43097 -410.43097 -0.78305612 -0.83937528 -0.85169967 -0.65809343 -410.43097 0 17900 -410.43097 -410.43097 1.1933416 1.0576893 1.4216991 1.1006364 -410.43097 0 18000 -410.43097 -410.43097 0.050995225 0.055787601 0.048434299 0.048763776 -410.43097 0 18100 -410.43097 -410.43097 6.1908967e-06 0.00039746325 -0.00088338403 0.00050449348 -410.43097 0 18200 -410.43097 -410.43097 1.0669171e-05 1.5416824e-05 5.3550948e-06 1.1235594e-05 -410.43097 0 18300 -410.43097 -410.43097 4.7804639e-08 9.9617806e-09 7.7370711e-08 5.6081425e-08 -410.43097 0 18304 -410.43097 -410.43097 -9.2976802e-11 1.3611091e-09 -1.9423539e-09 3.0231441e-10 -410.43097 0 Loop time of 1.7443 on 1 procs for 794 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.428236183 -410.430970354 -410.430970354 Force two-norm initial, final = 0.766241 5.49031e-12 Force max component initial, final = 0.638226 1.66151e-12 Final line search alpha, max atom move = 1 1.66151e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5105 | 1.5105 | 1.5105 | 0.0 | 86.60 Neigh | 0.084271 | 0.084271 | 0.084271 | 0.0 | 4.83 Comm | 0.045997 | 0.045997 | 0.045997 | 0.0 | 2.64 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.05 Other | | 0.1025 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 83 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18304 -410.34996 -410.34996 340.53804 225.74902 -245.07766 1040.9428 -410.34996 0 18400 -410.35506 -410.35506 10.886604 7.025818 16.223188 9.4108053 -410.35506 0 18500 -410.35508 -410.35508 1.2090877 2.0278949 2.4723928 -0.87302468 -410.35508 0 18600 -410.35508 -410.35508 -0.11636603 1.617901 -0.97117384 -0.99582521 -410.35508 0 18700 -410.35508 -410.35508 -0.37372572 -0.57878898 -0.41566631 -0.12672188 -410.35508 0 18800 -410.35508 -410.35508 -0.0001059245 -0.010552119 0.0068365075 0.0033978383 -410.35508 0 18900 -410.35508 -410.35508 5.0841717e-05 4.1801041e-05 3.0800926e-05 7.9923186e-05 -410.35508 0 19000 -410.35508 -410.35508 1.3113436e-06 1.4944099e-06 1.3584706e-06 1.0811504e-06 -410.35508 0 19100 -410.35508 -410.35508 -5.506843e-09 -7.2690854e-09 7.8811183e-09 -1.7132562e-08 -410.35508 0 19115 -410.35508 -410.35508 2.3680228e-08 4.6496804e-08 5.5451526e-09 1.8998728e-08 -410.35508 0 Loop time of 1.81834 on 1 procs for 811 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.349961427 -410.355080561 -410.355080561 Force two-norm initial, final = 0.977123 4.45627e-11 Force max component initial, final = 0.890171 3.97743e-11 Final line search alpha, max atom move = 1 3.97743e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4808 | 1.4808 | 1.4808 | 0.0 | 81.44 Neigh | 0.059507 | 0.059507 | 0.059507 | 0.0 | 3.27 Comm | 0.04422 | 0.04422 | 0.04422 | 0.0 | 2.43 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.05 Other | | 0.2327 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19115 -410.25646 -410.25646 388.93595 120.78358 -181.3433 1227.3676 -410.25646 0 19200 -410.26347 -410.26347 -14.509136 -28.619086 -9.9628685 -4.9454522 -410.26347 0 19300 -410.26352 -410.26352 -0.61021198 -1.5573594 -0.20406449 -0.069212026 -410.26352 0 19400 -410.26352 -410.26352 0.55816303 0.38148766 0.81120957 0.48179187 -410.26352 0 19500 -410.26352 -410.26352 0.062572673 -0.65409697 -0.08702047 0.92883546 -410.26352 0 19600 -410.26352 -410.26352 0.00061563401 0.010037287 0.0070375301 -0.015227915 -410.26352 0 19700 -410.26352 -410.26352 -0.0036340646 -0.0053044396 -0.0028035166 -0.0027942374 -410.26352 0 19800 -410.26352 -410.26352 2.9135789e-06 -2.9240705e-05 -1.491132e-05 5.2892762e-05 -410.26352 0 19900 -410.26352 -410.26352 -2.0552618e-08 -2.1125068e-08 6.2830546e-08 -1.0336333e-07 -410.26352 0 19905 -410.26352 -410.26352 1.7481242e-08 1.4770398e-08 2.4289114e-08 1.3384215e-08 -410.26352 0 Loop time of 1.43211 on 1 procs for 790 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.256455458 -410.263517125 -410.263517125 Force two-norm initial, final = 1.12095 2.93399e-11 Force max component initial, final = 1.04989 2.07861e-11 Final line search alpha, max atom move = 1 2.07861e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2023 | 1.2023 | 1.2023 | 0.0 | 83.95 Neigh | 0.089439 | 0.089439 | 0.089439 | 0.0 | 6.25 Comm | 0.028006 | 0.028006 | 0.028006 | 0.0 | 1.96 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.06 Other | | 0.1113 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 19905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19905 -410.15425 -410.15425 406.97489 21.129462 -118.42483 1318.22 -410.15425 0 20000 -410.16236 -410.16236 18.570467 37.699626 13.235733 4.7760405 -410.16236 0 20100 -410.1624 -410.1624 6.2448886 2.8532875 10.540452 5.3409266 -410.1624 0 20200 -410.16241 -410.16241 -0.087749172 -0.54536386 -0.038637851 0.32075419 -410.16241 0 20262 -410.16241 -410.16241 0.00019640025 0.0016033547 0.0019198794 -0.0029340333 -410.16241 0 Loop time of 0.386957 on 1 procs for 357 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 = -410.154253738 -410.162405596 -410.162405596 Force two-norm initial, final = 1.19521 6.38085e-06 Force max component initial, final = 1.12795 2.50991e-06 Final line search alpha, max atom move = 1 2.50991e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31267 | 0.31267 | 0.31267 | 0.0 | 80.80 Neigh | 0.031141 | 0.031141 | 0.031141 | 0.0 | 8.05 Comm | 0.012501 | 0.012501 | 0.012501 | 0.0 | 3.23 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.09 Other | | 0.03024 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 20262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20262 -410.04924 -410.04924 423.61106 -41.122017 -56.075214 1368.0304 -410.04924 0 20300 -410.05755 -410.05755 -39.51653 -9.2375396 -14.289638 -95.022414 -410.05755 0 20400 -410.05786 -410.05786 5.7299263 2.6240626 7.1092891 7.4564272 -410.05786 0 20500 -410.05786 -410.05786 0.64830096 1.4548358 -0.18250981 0.6725769 -410.05786 0 20600 -410.05786 -410.05786 0.69611642 -0.23568235 0.90440121 1.4196304 -410.05786 0 20700 -410.05786 -410.05786 0.21593101 0.21923429 0.25942907 0.16912967 -410.05786 0 20800 -410.05786 -410.05786 0.020250737 0.023081425 0.020515656 0.017155131 -410.05786 0 20900 -410.05786 -410.05786 1.4017978e-05 -0.0007413346 0.00073803552 4.5353009e-05 -410.05786 0 21000 -410.05786 -410.05786 5.687538e-07 -3.2128974e-06 5.3679735e-06 -4.4881472e-07 -410.05786 0 21077 -410.05786 -410.05786 3.5243773e-10 5.4023434e-09 -1.7408886e-09 -2.6041416e-09 -410.05786 0 Loop time of 0.993059 on 1 procs for 815 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.049239676 -410.057861608 -410.057861608 Force two-norm initial, final = 1.23786 2.18044e-11 Force max component initial, final = 1.17096 5.34857e-12 Final line search alpha, max atom move = 1 5.34857e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86562 | 0.86562 | 0.86562 | 0.0 | 87.17 Neigh | 0.030213 | 0.030213 | 0.030213 | 0.0 | 3.04 Comm | 0.024401 | 0.024401 | 0.024401 | 0.0 | 2.46 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.09 Other | | 0.07182 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21077 -409.94746 -409.94746 444.87133 -58.574515 0.30431925 1392.8842 -409.94746 0 21100 -409.95521 -409.95521 -20.441146 -61.873816 77.016433 -76.466054 -409.95521 0 21200 -409.95601 -409.95601 0.41979584 -1.9629682 0.37444357 2.8479122 -409.95601 0 21300 -409.95603 -409.95603 0.16404382 -0.50296445 0.64760973 0.34748618 -409.95603 0 21400 -409.95603 -409.95603 0.065079614 0.040832148 0.097262338 0.057144358 -409.95603 0 21500 -409.95603 -409.95603 6.4989281e-08 2.1537885e-07 7.3817949e-06 -7.4022059e-06 -409.95603 0 21600 -409.95603 -409.95603 -4.9617359e-06 -1.0405858e-05 -4.244779e-07 -4.0548715e-06 -409.95603 0 21700 -409.95603 -409.95603 -6.798228e-06 3.6073597e-06 -1.4976719e-05 -9.0253243e-06 -409.95603 0 21800 -409.95603 -409.95603 -1.122425e-07 5.9269393e-07 -3.2789866e-07 -6.0152277e-07 -409.95603 0 21826 -409.95603 -409.95603 3.5650897e-07 3.7036895e-07 4.5170211e-07 2.4745586e-07 -409.95603 0 Loop time of 0.979359 on 1 procs for 749 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.947461868 -409.956025572 -409.956025572 Force two-norm initial, final = 1.25718 6.86788e-10 Force max component initial, final = 1.19264 3.86898e-10 Final line search alpha, max atom move = 1 3.86898e-10 Iterations, force evaluations = 749 1497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7609 | 0.7609 | 0.7609 | 0.0 | 77.69 Neigh | 0.072322 | 0.072322 | 0.072322 | 0.0 | 7.38 Comm | 0.051093 | 0.051093 | 0.051093 | 0.0 | 5.22 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.08 Other | | 0.09411 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 81 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21826 -409.85414 -409.85414 445.58035 -61.783038 37.227914 1361.2962 -409.85414 0 21900 -409.86184 -409.86184 2.4787224 -9.5539781 8.847616 8.1425294 -409.86184 0 22000 -409.86194 -409.86194 1.3961965 0.65914378 0.36684292 3.1626029 -409.86194 0 22100 -409.86194 -409.86194 1.0396097 0.96928306 0.69815556 1.4513905 -409.86194 0 22200 -409.86194 -409.86194 -0.0012087545 0.025211132 0.0091930241 -0.038030419 -409.86194 0 22300 -409.86194 -409.86194 4.0729786e-05 -0.0012105813 -0.00016495551 0.0014977262 -409.86194 0 22400 -409.86194 -409.86194 -5.6456174e-05 -4.6838627e-05 -4.6483861e-05 -7.6046034e-05 -409.86194 0 22500 -409.86194 -409.86194 -9.1303739e-08 -2.5884288e-07 6.3098742e-08 -7.8167078e-08 -409.86194 0 22534 -409.86194 -409.86194 1.3272791e-08 5.2444002e-08 -2.1847385e-08 9.2217576e-09 -409.86194 0 Loop time of 0.999805 on 1 procs for 708 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.85413522 -409.861941643 -409.861941643 Force two-norm initial, final = 1.22599 5.00073e-11 Force max component initial, final = 1.16604 4.4947e-11 Final line search alpha, max atom move = 1 4.4947e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86065 | 0.86065 | 0.86065 | 0.0 | 86.08 Neigh | 0.039299 | 0.039299 | 0.039299 | 0.0 | 3.93 Comm | 0.022857 | 0.022857 | 0.022857 | 0.0 | 2.29 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.07 Other | | 0.07613 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22534 -409.77178 -409.77178 399.88036 -91.639872 43.640229 1247.6407 -409.77178 0 22600 -409.77807 -409.77807 -18.775789 -45.629605 -39.151644 28.453884 -409.77807 0 22700 -409.77814 -409.77814 -1.1562716 -1.0604688 -1.360862 -1.047484 -409.77814 0 22800 -409.77814 -409.77814 -1.2794831 -2.7599888 -0.30272491 -0.7757355 -409.77814 0 22900 -409.77814 -409.77814 -0.10335552 0.035266244 -0.33316483 -0.012167983 -409.77814 0 23000 -409.77814 -409.77814 0.0044240238 -0.063834335 0.21168392 -0.13457751 -409.77814 0 23100 -409.77814 -409.77814 0.02178282 0.036739762 0.034639872 -0.0060311745 -409.77814 0 23200 -409.77814 -409.77814 0.00044342246 0.0011749981 -0.00089194154 0.0010472109 -409.77814 0 23300 -409.77814 -409.77814 0.00014472879 0.0001491902 0.0001380998 0.00014689636 -409.77814 0 23400 -409.77814 -409.77814 6.8788823e-09 -4.0300461e-08 1.4015805e-08 4.6921303e-08 -409.77814 0 23426 -409.77814 -409.77814 -2.3863036e-08 -3.0586235e-08 -2.4962744e-08 -1.6040129e-08 -409.77814 0 Loop time of 1.4243 on 1 procs for 892 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.771776052 -409.778139282 -409.778139282 Force two-norm initial, final = 1.12397 3.68001e-11 Force max component initial, final = 1.06909 2.62225e-11 Final line search alpha, max atom move = 1 2.62225e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2019 | 1.2019 | 1.2019 | 0.0 | 84.39 Neigh | 0.066903 | 0.066903 | 0.066903 | 0.0 | 4.70 Comm | 0.044611 | 0.044611 | 0.044611 | 0.0 | 3.13 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.06 Other | | 0.1097 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 23426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23426 -409.70007 -409.70007 321.88416 -139.5566 30.221572 1074.9875 -409.70007 0 23500 -409.70465 -409.70465 15.785596 4.9095584 13.656368 28.790862 -409.70465 0 23600 -409.70476 -409.70476 1.2547206 0.68277691 2.6101508 0.47123409 -409.70476 0 23700 -409.70477 -409.70477 -0.20687813 0.44876059 -1.2771088 0.20771383 -409.70477 0 23800 -409.70477 -409.70477 0.11218068 0.17524984 0.13301262 0.028279565 -409.70477 0 23900 -409.70477 -409.70477 0.00064499635 0.00074558854 0.0021687782 -0.00097937771 -409.70477 0 24000 -409.70477 -409.70477 7.0771244e-06 0.0004935062 -0.00036253495 -0.00010973988 -409.70477 0 24100 -409.70477 -409.70477 -1.1687746e-06 3.7147644e-05 3.6765816e-06 -4.433055e-05 -409.70477 0 24200 -409.70477 -409.70477 -1.1036096e-07 -9.2756506e-08 -1.0800947e-07 -1.303169e-07 -409.70477 0 24243 -409.70477 -409.70477 6.9671427e-09 6.2913309e-09 7.5973861e-09 7.0127111e-09 -409.70477 0 Loop time of 1.28305 on 1 procs for 817 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.700073094 -409.704765421 -409.704765421 Force two-norm initial, final = 0.973268 1.43642e-11 Force max component initial, final = 0.921465 6.51393e-12 Final line search alpha, max atom move = 1 6.51393e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0671 | 1.0671 | 1.0671 | 0.0 | 83.17 Neigh | 0.031255 | 0.031255 | 0.031255 | 0.0 | 2.44 Comm | 0.0398 | 0.0398 | 0.0398 | 0.0 | 3.10 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.06 Other | | 0.144 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24243 -409.63813 -409.63813 255.74676 -146.77659 20.498915 893.51795 -409.63813 0 24300 -409.64132 -409.64132 14.444367 17.472963 12.937004 12.923134 -409.64132 0 24400 -409.6414 -409.6414 0.66440732 0.26576608 1.0168854 0.71057045 -409.6414 0 24500 -409.6414 -409.6414 0.50668235 0.28185899 0.26149678 0.97669128 -409.6414 0 24600 -409.6414 -409.6414 -2.6405022 -2.5035423 -4.6779805 -0.73998379 -409.6414 0 24700 -409.6414 -409.6414 -0.11800715 -0.14319041 -0.23885814 0.028027103 -409.6414 0 24800 -409.6414 -409.6414 -0.052953125 -0.31640577 0.45141213 -0.29386574 -409.6414 0 24900 -409.6414 -409.6414 0.019863088 0.096321904 -0.12650157 0.089768931 -409.6414 0 25000 -409.6414 -409.6414 -0.0011626768 -0.00025854725 -0.00076958246 -0.0024599006 -409.6414 0 25100 -409.6414 -409.6414 -9.9698807e-05 9.8724856e-05 -0.00017924154 -0.00021857974 -409.6414 0 25200 -409.6414 -409.6414 -1.930407e-06 -1.3734074e-06 2.1459724e-06 -6.563786e-06 -409.6414 0 25300 -409.6414 -409.6414 6.1764523e-10 1.1105486e-10 1.9251748e-09 -1.8329392e-10 -409.6414 0 25336 -409.6414 -409.6414 1.4957522e-08 1.3833563e-08 4.6472956e-08 -1.5433952e-08 -409.6414 0 Loop time of 1.28269 on 1 procs for 1093 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.638130258 -409.641401667 -409.641401667 Force two-norm initial, final = 0.813106 4.45496e-11 Force max component initial, final = 0.766127 3.98548e-11 Final line search alpha, max atom move = 1 3.98548e-11 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0834 | 1.0834 | 1.0834 | 0.0 | 84.46 Neigh | 0.067075 | 0.067075 | 0.067075 | 0.0 | 5.23 Comm | 0.033566 | 0.033566 | 0.033566 | 0.0 | 2.62 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.02 Modify | 0.0010676 | 0.0010676 | 0.0010676 | 0.0 | 0.08 Other | | 0.09736 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19671 ave 19671 max 19671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19671 Ave neighs/atom = 169.578 Neighbor list builds = 67 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25336 -409.58612 -409.58612 214.92949 -97.389665 20.226441 721.9517 -409.58612 0 25400 -409.58827 -409.58827 -4.1334329 -5.2684061 -5.8049513 -1.3269414 -409.58827 0 25500 -409.5883 -409.5883 0.48281942 0.45839151 0.63415914 0.35590761 -409.5883 0 25600 -409.5883 -409.5883 -0.17764939 0.26467658 -0.32904992 -0.46857482 -409.5883 0 25700 -409.5883 -409.5883 0.0083988252 0.008258564 -0.0058216822 0.022759594 -409.5883 0 25800 -409.5883 -409.5883 -0.029245086 -0.063974303 0.0055277483 -0.029288704 -409.5883 0 25900 -409.5883 -409.5883 -0.00063164536 -0.0021905765 0.0041729554 -0.003877315 -409.5883 0 26000 -409.5883 -409.5883 -0.012325705 -0.017074712 -0.0079992011 -0.011903202 -409.5883 0 26029 -409.5883 -409.5883 0.0020151796 0.00796206 -0.0021621322 0.00024561104 -409.5883 0 Loop time of 1.21193 on 1 procs for 693 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.586120342 -409.588297355 -409.588297355 Force two-norm initial, final = 0.655123 7.22393e-06 Force max component initial, final = 0.619163 6.8304e-06 Final line search alpha, max atom move = 1 6.8304e-06 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0775 | 1.0775 | 1.0775 | 0.0 | 88.91 Neigh | 0.027308 | 0.027308 | 0.027308 | 0.0 | 2.25 Comm | 0.022935 | 0.022935 | 0.022935 | 0.0 | 1.89 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.06 Other | | 0.08329 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 26029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26029 -409.54497 -409.54497 180.56266 -31.175057 20.133373 552.72967 -409.54497 0 26100 -409.54627 -409.54627 -39.93942 -64.370021 -7.1318252 -48.316413 -409.54627 0 26200 -409.54628 -409.54628 -0.36481248 -2.1762162 -0.28383394 1.3656127 -409.54628 0 26300 -409.54628 -409.54628 -0.71408292 -0.7398219 -0.47661727 -0.9258096 -409.54628 0 26400 -409.54628 -409.54628 0.060135592 0.38564969 -0.014423834 -0.19081908 -409.54628 0 26500 -409.54628 -409.54628 0.027377041 -0.089670327 0.097144168 0.074657281 -409.54628 0 26600 -409.54628 -409.54628 0.060987526 0.13571758 0.27995983 -0.23271483 -409.54628 0 26700 -409.54628 -409.54628 0.038861346 0.1174509 0.0099420994 -0.010808965 -409.54628 0 26800 -409.54628 -409.54628 -3.1023022e-05 -0.0028080571 0.0023509524 0.00036403568 -409.54628 0 26900 -409.54628 -409.54628 -2.9589503e-07 1.0024127e-08 2.8417766e-06 -3.7394858e-06 -409.54628 0 27000 -409.54628 -409.54628 2.1106632e-09 -9.3045405e-10 1.3775335e-08 -6.5128912e-09 -409.54628 0 27055 -409.54628 -409.54628 -1.0369086e-07 -1.5146311e-08 -1.4038701e-07 -1.5553926e-07 -409.54628 0 Loop time of 2.04653 on 1 procs for 1026 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.544970151 -409.546284943 -409.546284943 Force two-norm initial, final = 0.498937 1.80433e-10 Force max component initial, final = 0.474127 1.33418e-10 Final line search alpha, max atom move = 1 1.33418e-10 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7605 | 1.7605 | 1.7605 | 0.0 | 86.03 Neigh | 0.040148 | 0.040148 | 0.040148 | 0.0 | 1.96 Comm | 0.080221 | 0.080221 | 0.080221 | 0.0 | 3.92 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.0012043 | 0.0012043 | 0.0012043 | 0.0 | 0.06 Other | | 0.1642 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27055 -409.51581 -409.51581 133.22692 8.2131257 13.445106 378.02254 -409.51581 0 27100 -409.51643 -409.51643 0.27578093 4.8944791 -7.8385075 3.7713712 -409.51643 0 27200 -409.51645 -409.51645 -0.36440634 -1.2237267 0.32074659 -0.19023895 -409.51645 0 27300 -409.51645 -409.51645 -0.81863547 -1.1400125 -1.1691965 -0.1466974 -409.51645 0 27400 -409.51645 -409.51645 -0.50376594 0.50474373 -1.3982579 -0.6177837 -409.51645 0 27500 -409.51645 -409.51645 -0.0015561431 0.0019859679 0.0053020612 -0.011956458 -409.51645 0 27600 -409.51645 -409.51645 0.00066684265 0.00078234384 0.00065415445 0.00056402965 -409.51645 0 27700 -409.51645 -409.51645 1.3178293e-05 9.0405916e-05 -0.00018070575 0.00012983471 -409.51645 0 27800 -409.51645 -409.51645 -2.2741507e-08 1.1209882e-07 -4.3516777e-07 2.5484443e-07 -409.51645 0 27900 -409.51645 -409.51645 9.6000972e-09 1.2894748e-08 9.1075959e-09 6.7979472e-09 -409.51645 0 27916 -409.51645 -409.51645 -7.809228e-10 8.764204e-10 -4.3204155e-09 1.1012267e-09 -409.51645 0 Loop time of 1.53347 on 1 procs for 861 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.51580811 -409.516449516 -409.516449516 Force two-norm initial, final = 0.341367 7.10903e-12 Force max component initial, final = 0.32432 3.7071e-12 Final line search alpha, max atom move = 1 3.7071e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3544 | 1.3544 | 1.3544 | 0.0 | 88.32 Neigh | 0.0086713 | 0.0086713 | 0.0086713 | 0.0 | 0.57 Comm | 0.04174 | 0.04174 | 0.04174 | 0.0 | 2.72 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.06 Other | | 0.1277 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 27916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27916 -409.49979 -409.49979 71.683906 14.242937 1.3081276 199.50065 -409.49979 0 28000 -409.49998 -409.49998 1.011172 4.4280978 -8.3075618 6.9129801 -409.49998 0 28100 -409.49998 -409.49998 0.48146483 0.15130947 0.9355582 0.35752683 -409.49998 0 28200 -409.49998 -409.49998 0.099880088 0.34076961 -0.080945286 0.039815935 -409.49998 0 28300 -409.49998 -409.49998 -0.01715652 -0.0099639295 -0.018781372 -0.022724257 -409.49998 0 28400 -409.49998 -409.49998 -3.1087446e-05 0.00031782983 -0.00023727047 -0.0001738217 -409.49998 0 28500 -409.49998 -409.49998 -2.7379893e-06 -4.6103013e-06 -1.9033421e-06 -1.7003246e-06 -409.49998 0 28600 -409.49998 -409.49998 -2.2757238e-07 -7.267068e-08 -2.3306546e-07 -3.7698102e-07 -409.49998 0 28665 -409.49998 -409.49998 -4.9687361e-08 -1.4886904e-07 1.2157704e-07 -1.2177008e-07 -409.49998 0 Loop time of 1.45125 on 1 procs for 749 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.499793187 -409.499984674 -409.499984674 Force two-norm initial, final = 0.180986 1.98162e-10 Force max component initial, final = 0.171181 1.27745e-10 Final line search alpha, max atom move = 1 1.27745e-10 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2443 | 1.2443 | 1.2443 | 0.0 | 85.74 Neigh | 0.040979 | 0.040979 | 0.040979 | 0.0 | 2.82 Comm | 0.025334 | 0.025334 | 0.025334 | 0.0 | 1.75 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.06 Other | | 0.1397 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19695 ave 19695 max 19695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19695 Ave neighs/atom = 169.784 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 : 28665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28665 -409.49785 -409.49785 8.9254875 13.169293 -11.392365 24.999534 -409.49785 0 28700 -409.49786 -409.49786 -2.3090002 -0.19483226 -3.280471 -3.4516975 -409.49786 0 28800 -409.49786 -409.49786 -0.52304998 -0.33784002 -0.9365038 -0.29480612 -409.49786 0 28900 -409.49786 -409.49786 -0.20802457 -0.31763003 -0.038363437 -0.26808023 -409.49786 0 29000 -409.49786 -409.49786 -0.16807943 -0.38494308 -0.059992372 -0.059302831 -409.49786 0 29100 -409.49786 -409.49786 -9.0877752e-05 0.00016799017 0.0012652741 -0.0017058975 -409.49786 0 29200 -409.49786 -409.49786 -2.6157998e-06 -1.6159173e-05 -1.1600634e-05 1.9912408e-05 -409.49786 0 29300 -409.49786 -409.49786 3.6572612e-07 1.6953126e-07 5.6402092e-07 3.6362616e-07 -409.49786 0 29325 -409.49786 -409.49786 1.3889462e-09 -3.7334827e-10 3.2477038e-09 1.2924832e-09 -409.49786 0 Loop time of 0.843138 on 1 procs for 660 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.497848707 -409.497860855 -409.497860855 Force two-norm initial, final = 0.0300426 1.5965e-11 Force max component initial, final = 0.0214523 3.10231e-12 Final line search alpha, max atom move = 1 3.10231e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73661 | 0.73661 | 0.73661 | 0.0 | 87.37 Neigh | 0.0016448 | 0.0016448 | 0.0016448 | 0.0 | 0.20 Comm | 0.020596 | 0.020596 | 0.020596 | 0.0 | 2.44 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.09 Other | | 0.08341 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29325 -409.51001 -409.51001 -53.580355 9.6551137 -24.460504 -145.93567 -409.51001 0 29400 -409.51012 -409.51012 -12.126719 -11.08646 -17.667369 -7.6263272 -409.51012 0 29500 -409.51012 -409.51012 -0.004187769 0.01544462 -0.048877248 0.020869322 -409.51012 0 29600 -409.51012 -409.51012 -0.0079144304 -0.021187443 -0.00020097679 -0.0023548714 -409.51012 0 29700 -409.51012 -409.51012 4.9724546e-05 -0.00056598623 -9.4075768e-05 0.00080923564 -409.51012 0 29800 -409.51012 -409.51012 -3.9729563e-08 -4.0536128e-08 -9.8211559e-09 -6.8831404e-08 -409.51012 0 29802 -409.51012 -409.51012 8.6416175e-09 1.7091576e-08 5.5344216e-09 3.2988546e-09 -409.51012 0 Loop time of 0.604098 on 1 procs for 477 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.51001327 -409.510123602 -409.510123602 Force two-norm initial, final = 0.134342 1.90048e-11 Force max component initial, final = 0.12523 1.46656e-11 Final line search alpha, max atom move = 1 1.46656e-11 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52571 | 0.52571 | 0.52571 | 0.0 | 87.02 Neigh | 0.015063 | 0.015063 | 0.015063 | 0.0 | 2.49 Comm | 0.015418 | 0.015418 | 0.015418 | 0.0 | 2.55 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.08 Other | | 0.04735 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 27 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 : 29802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29802 -409.53533 -409.53533 -117.04275 4.2834108 -37.980451 -317.43121 -409.53533 0 29900 -409.53581 -409.53581 2.6242169 2.6581299 2.3649313 2.8495896 -409.53581 0 30000 -409.53581 -409.53581 0.39135914 1.1064202 0.65398013 -0.58632291 -409.53581 0 30100 -409.53581 -409.53581 0.1560145 0.43133738 0.10080574 -0.064099615 -409.53581 0 30200 -409.53581 -409.53581 -0.0015443746 -0.0048699351 -0.005034269 0.0052710803 -409.53581 0 30300 -409.53581 -409.53581 -0.00043248948 -0.00106865 -0.001179263 0.00095044456 -409.53581 0 30374 -409.53581 -409.53581 1.0359538e-07 4.5460886e-05 -1.0146353e-05 -3.5003747e-05 -409.53581 0 Loop time of 0.864265 on 1 procs for 572 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.535330276 -409.535812352 -409.535812352 Force two-norm initial, final = 0.288425 7.81153e-08 Force max component initial, final = 0.272378 3.90034e-08 Final line search alpha, max atom move = 1 3.90034e-08 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72579 | 0.72579 | 0.72579 | 0.0 | 83.98 Neigh | 0.01768 | 0.01768 | 0.01768 | 0.0 | 2.05 Comm | 0.032109 | 0.032109 | 0.032109 | 0.0 | 3.72 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.07 Other | | 0.08795 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 30374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30374 -409.57268 -409.57268 -171.42981 22.4616 -47.301004 -489.45004 -409.57268 0 30400 -409.5737 -409.5737 -31.496534 -7.4265409 -15.295722 -71.767339 -409.5737 0 30500 -409.57377 -409.57377 4.971528 1.9503622 9.2431355 3.7210863 -409.57377 0 30600 -409.57378 -409.57378 2.1521698 1.8855985 3.1477026 1.4232082 -409.57378 0 30700 -409.57378 -409.57378 1.3341364 0.44401024 0.65443351 2.9039655 -409.57378 0 30800 -409.57378 -409.57378 -0.18941473 -0.59135605 -0.13107837 0.15419022 -409.57378 0 30900 -409.57378 -409.57378 -0.046316836 -0.068531066 -0.025614182 -0.044805259 -409.57378 0 31000 -409.57378 -409.57378 -0.025580525 -0.022522761 -0.015767102 -0.038451712 -409.57378 0 31100 -409.57378 -409.57378 0.00038064845 0.00071526234 3.5029481e-05 0.00039165353 -409.57378 0 31200 -409.57378 -409.57378 6.3380713e-08 5.2431224e-07 -3.7772815e-07 4.3558054e-08 -409.57378 0 31293 -409.57378 -409.57378 1.0695378e-08 -3.6140344e-09 4.5664325e-09 3.1133737e-08 -409.57378 0 Loop time of 1.57655 on 1 procs for 919 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.572675066 -409.573782626 -409.573782626 Force two-norm initial, final = 0.442747 4.27458e-11 Force max component initial, final = 0.419934 2.67121e-11 Final line search alpha, max atom move = 1 2.67121e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3829 | 1.3829 | 1.3829 | 0.0 | 87.72 Neigh | 0.042094 | 0.042094 | 0.042094 | 0.0 | 2.67 Comm | 0.032285 | 0.032285 | 0.032285 | 0.0 | 2.05 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.0011168 | 0.0011168 | 0.0011168 | 0.0 | 0.07 Other | | 0.1179 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31293 -409.62134 -409.62134 -212.55875 72.11411 -47.227208 -662.56316 -409.62134 0 31300 -409.62275 -409.62275 -20.00019 -37.445815 -32.723464 10.168709 -409.62275 0 31400 -409.6233 -409.6233 2.5197118 3.3606339 2.4734721 1.7250295 -409.6233 0 31500 -409.62331 -409.62331 1.0379094 0.3137722 1.803534 0.99642193 -409.62331 0 31600 -409.62331 -409.62331 0.032688345 0.039384397 -0.0038518906 0.062532529 -409.62331 0 31633 -409.62331 -409.62331 -0.041461792 -0.010409986 -0.0085488543 -0.10542654 -409.62331 0 Loop time of 0.588747 on 1 procs for 340 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.6213359 -409.623305992 -409.623305992 Force two-norm initial, final = 0.598927 0.000116677 Force max component initial, final = 0.568364 9.04421e-05 Final line search alpha, max atom move = 1 9.04421e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50786 | 0.50786 | 0.50786 | 0.0 | 86.26 Neigh | 0.026485 | 0.026485 | 0.026485 | 0.0 | 4.50 Comm | 0.013719 | 0.013719 | 0.013719 | 0.0 | 2.33 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.07 Other | | 0.04019 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31633 -409.68109 -409.68109 -252.593 120.1294 -41.076745 -836.83166 -409.68109 0 31700 -409.68409 -409.68409 -3.7228861 -2.391889 9.090929 -17.867698 -409.68409 0 31800 -409.68417 -409.68417 0.59943317 0.77316469 0.96281604 0.062318791 -409.68417 0 31900 -409.68417 -409.68417 -0.70536837 -0.21961397 -0.11338893 -1.7831022 -409.68417 0 32000 -409.68417 -409.68417 -1.3404692 -0.87918308 -2.3833323 -0.75889214 -409.68417 0 32100 -409.68417 -409.68417 -0.081951687 -0.14885359 -0.11453912 0.01753764 -409.68417 0 32200 -409.68417 -409.68417 -0.14439513 -0.13736813 -0.19560227 -0.10021499 -409.68417 0 32300 -409.68417 -409.68417 0.068055195 0.051133315 0.010296822 0.14273545 -409.68417 0 32350 -409.68417 -409.68417 -0.0065812787 -0.023353645 -0.011548201 0.01515801 -409.68417 0 Loop time of 1.35353 on 1 procs for 717 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.681086414 -409.684172954 -409.684172954 Force two-norm initial, final = 0.756669 3.18118e-05 Force max component initial, final = 0.717704 2.00213e-05 Final line search alpha, max atom move = 1 2.00213e-05 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1957 | 1.1957 | 1.1957 | 0.0 | 88.34 Neigh | 0.046199 | 0.046199 | 0.046199 | 0.0 | 3.41 Comm | 0.027787 | 0.027787 | 0.027787 | 0.0 | 2.05 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.06 Other | | 0.08282 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32350 -409.75222 -409.75222 -305.5484 127.02432 -38.845615 -1004.8239 -409.75222 0 32400 -409.75647 -409.75647 -31.937888 -54.994218 -15.332847 -25.4866 -409.75647 0 32500 -409.75665 -409.75665 -5.6010428 -1.1433867 -9.6382487 -6.021493 -409.75665 0 32600 -409.75667 -409.75667 0.56430333 0.49096903 -0.9056512 2.1075922 -409.75667 0 32700 -409.75667 -409.75667 -0.50039668 -0.45148791 -0.7336919 -0.31601023 -409.75667 0 32800 -409.75667 -409.75667 -0.0043570722 -0.0044841306 -0.0058721805 -0.0027149056 -409.75667 0 32900 -409.75667 -409.75667 4.9633782e-05 0.00034697531 -6.7905442e-05 -0.00013016852 -409.75667 0 33000 -409.75667 -409.75667 -2.0387005e-07 -2.6406182e-07 2.5330265e-08 -3.7287858e-07 -409.75667 0 33100 -409.75667 -409.75667 -8.8354388e-09 -1.5267943e-08 6.2037595e-10 -1.1858749e-08 -409.75667 0 33133 -409.75667 -409.75667 -1.8137979e-10 7.0657368e-10 -4.193429e-09 2.9427159e-09 -409.75667 0 Loop time of 1.75713 on 1 procs for 783 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.752215012 -409.756673444 -409.756673444 Force two-norm initial, final = 0.905402 4.78945e-12 Force max component initial, final = 0.861561 3.59458e-12 Final line search alpha, max atom move = 1 3.59458e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4641 | 1.4641 | 1.4641 | 0.0 | 83.32 Neigh | 0.11047 | 0.11047 | 0.11047 | 0.0 | 6.29 Comm | 0.045545 | 0.045545 | 0.045545 | 0.0 | 2.59 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.05 Other | | 0.136 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 33133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33133 -409.83548 -409.83548 -370.62455 86.489085 -44.715973 -1153.6468 -409.83548 0 33200 -409.84137 -409.84137 20.516172 33.081715 -39.276807 67.743608 -409.84137 0 33300 -409.84148 -409.84148 -5.9255026 -2.6737997 -7.0620615 -8.0406465 -409.84148 0 33400 -409.84148 -409.84148 -0.17033888 0.61512174 0.025384027 -1.1515224 -409.84148 0 33500 -409.84148 -409.84148 0.0089919253 0.080177198 0.051854951 -0.10505637 -409.84148 0 33600 -409.84148 -409.84148 3.6420405e-05 0.00011315966 9.0598329e-05 -9.449677e-05 -409.84148 0 33700 -409.84148 -409.84148 2.1424838e-06 1.3277558e-06 2.9075263e-06 2.1921691e-06 -409.84148 0 33704 -409.84148 -409.84148 2.1574745e-08 2.59827e-08 -1.5487581e-07 1.9361735e-07 -409.84148 0 Loop time of 0.823801 on 1 procs for 571 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.835481118 -409.841476564 -409.841476564 Force two-norm initial, final = 1.03512 2.84852e-10 Force max component initial, final = 0.988861 1.65983e-10 Final line search alpha, max atom move = 1 1.65983e-10 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6593 | 0.6593 | 0.6593 | 0.0 | 80.03 Neigh | 0.069657 | 0.069657 | 0.069657 | 0.0 | 8.46 Comm | 0.020356 | 0.020356 | 0.020356 | 0.0 | 2.47 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.08 Other | | 0.07369 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 33704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33704 -409.93138 -409.93138 -421.51603 42.504179 -43.693597 -1263.3587 -409.93138 0 33800 -409.93874 -409.93874 -18.121572 -31.74834 0.055907836 -22.672283 -409.93874 0 33900 -409.93878 -409.93878 0.70457347 -0.21135239 1.560633 0.76443979 -409.93878 0 34000 -409.93878 -409.93878 0.37447245 0.19787115 -0.88330968 1.8088559 -409.93878 0 34100 -409.93878 -409.93878 0.28391845 0.2716407 0.25000434 0.33011031 -409.93878 0 34200 -409.93878 -409.93878 0.044634571 0.059908366 0.038805514 0.035189834 -409.93878 0 34300 -409.93878 -409.93878 0.0073025963 0.018456807 0.0096807447 -0.0062297625 -409.93878 0 34400 -409.93878 -409.93878 3.1278318e-05 -2.7842348e-06 -3.7873855e-05 0.00013449304 -409.93878 0 34500 -409.93878 -409.93878 2.2476487e-06 2.1965618e-06 2.3131616e-06 2.2332229e-06 -409.93878 0 34545 -409.93878 -409.93878 -1.5955268e-08 2.4727996e-08 -4.1810456e-08 -3.0783346e-08 -409.93878 0 Loop time of 1.50742 on 1 procs for 841 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.93137854 -409.938780581 -409.938780581 Force two-norm initial, final = 1.1327 4.94018e-11 Force max component initial, final = 1.08251 3.58118e-11 Final line search alpha, max atom move = 1 3.58118e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1809 | 1.1809 | 1.1809 | 0.0 | 78.34 Neigh | 0.11529 | 0.11529 | 0.11529 | 0.0 | 7.65 Comm | 0.05893 | 0.05893 | 0.05893 | 0.0 | 3.91 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.06 Other | | 0.1513 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 34545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34545 -410.03853 -410.03853 -435.82714 25.942275 -17.785513 -1315.6382 -410.03853 0 34600 -410.04653 -410.04653 -22.31317 -107.63494 29.585783 11.109646 -410.04653 0 34700 -410.04682 -410.04682 -13.127425 -33.275562 -15.294079 9.1873659 -410.04682 0 34800 -410.04682 -410.04682 0.31331534 -0.34965412 0.71568527 0.57391487 -410.04682 0 34900 -410.04682 -410.04682 0.19959295 0.1111407 0.31077051 0.17686764 -410.04682 0 35000 -410.04682 -410.04682 -0.26942133 -0.083762477 -0.55398681 -0.17051469 -410.04682 0 35100 -410.04682 -410.04682 0.0024073274 0.00073025179 -0.001527338 0.0080190685 -410.04682 0 35200 -410.04682 -410.04682 2.2677319e-05 1.7177468e-05 -3.2364589e-05 8.3219078e-05 -410.04682 0 35300 -410.04682 -410.04682 -3.0217145e-06 -4.0006403e-06 -2.1759616e-06 -2.8885417e-06 -410.04682 0 35400 -410.04682 -410.04682 7.7911934e-09 2.1191627e-08 4.8588887e-08 -4.6406935e-08 -410.04682 0 35411 -410.04682 -410.04682 -8.6811201e-09 -1.3259159e-08 9.4885874e-09 -2.2272789e-08 -410.04682 0 Loop time of 1.19365 on 1 procs for 866 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.038527852 -410.046824983 -410.046824983 Force two-norm initial, final = 1.18097 2.8476e-11 Force max component initial, final = 1.12685 1.90801e-11 Final line search alpha, max atom move = 1 1.90801e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9902 | 0.9902 | 0.9902 | 0.0 | 82.96 Neigh | 0.083191 | 0.083191 | 0.083191 | 0.0 | 6.97 Comm | 0.026984 | 0.026984 | 0.026984 | 0.0 | 2.26 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.07 Other | | 0.09229 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 35411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35411 -410.15268 -410.15268 -414.15322 22.320288 33.678687 -1298.4586 -410.15268 0 35500 -410.16106 -410.16106 3.5073917 -11.199606 12.872012 8.8497691 -410.16106 0 35600 -410.1611 -410.1611 -1.8678812 0.77814784 -5.6346326 -0.74715878 -410.1611 0 35700 -410.16111 -410.16111 -1.7924552 -2.4395813 -3.0938487 0.1560644 -410.16111 0 35800 -410.16111 -410.16111 -0.37711951 -0.68531894 -0.68835516 0.24231558 -410.16111 0 35875 -410.16111 -410.16111 -0.12991438 -0.24207204 0.040493888 -0.188165 -410.16111 0 Loop time of 0.632749 on 1 procs for 464 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.152683988 -410.161105347 -410.161105347 Force two-norm initial, final = 1.16891 0.000270229 Force max component initial, final = 1.11169 0.000207135 Final line search alpha, max atom move = 1 0.000207135 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52707 | 0.52707 | 0.52707 | 0.0 | 83.30 Neigh | 0.047588 | 0.047588 | 0.047588 | 0.0 | 7.52 Comm | 0.016366 | 0.016366 | 0.016366 | 0.0 | 2.59 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.07 Other | | 0.04124 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 35875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35875 -410.26709 -410.26709 -369.11782 3.6815684 99.414163 -1210.4492 -410.26709 0 35900 -410.27405 -410.27405 6.8829001 126.11774 -66.35065 -39.118386 -410.27405 0 36000 -410.27476 -410.27476 -1.9319907 -1.7090813 27.516602 -31.603492 -410.27476 0 36100 -410.2748 -410.2748 5.8117772 4.0805484 8.67642 4.6783631 -410.2748 0 36200 -410.2748 -410.2748 0.13877694 0.095086361 0.28868731 0.03255715 -410.2748 0 36300 -410.2748 -410.2748 -0.0084102195 -0.058500967 0.12034553 -0.087075221 -410.2748 0 36400 -410.2748 -410.2748 -0.004546868 -0.0038470833 -0.0052303198 -0.004563201 -410.2748 0 36500 -410.2748 -410.2748 -8.5877908e-06 -4.9969002e-05 -6.8908921e-06 3.1096522e-05 -410.2748 0 36600 -410.2748 -410.2748 -1.1917434e-07 -3.8920417e-06 -3.4681576e-06 7.0026763e-06 -410.2748 0 36697 -410.2748 -410.2748 6.3497256e-08 2.9919559e-08 2.8890245e-08 1.3168196e-07 -410.2748 0 Loop time of 1.96252 on 1 procs for 822 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.267092934 -410.274802044 -410.274802044 Force two-norm initial, final = 1.0963 1.2177e-10 Force max component initial, final = 1.03596 1.12729e-10 Final line search alpha, max atom move = 1 1.12729e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.594 | 1.594 | 1.594 | 0.0 | 81.22 Neigh | 0.12145 | 0.12145 | 0.12145 | 0.0 | 6.19 Comm | 0.074378 | 0.074378 | 0.074378 | 0.0 | 3.79 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.016609 | 0.016609 | 0.016609 | 0.0 | 0.85 Other | | 0.1559 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 Neighbor list builds = 133 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 : 36697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36697 -410.37356 -410.37356 -310.50077 -42.354018 167.87009 -1057.0184 -410.37356 0 36700 -410.37525 -410.37525 563.93002 441.48775 -521.60057 1771.9029 -410.37525 0 36800 -410.3798 -410.3798 4.7338647 3.6523831 11.947653 -1.3984419 -410.3798 0 36900 -410.3798 -410.3798 -1.1283369 -0.68439037 -1.8216606 -0.87895959 -410.3798 0 37000 -410.3798 -410.3798 0.32644529 0.16679496 1.143063 -0.33052209 -410.3798 0 37100 -410.3798 -410.3798 -0.057035663 -0.34517265 0.11625926 0.057806395 -410.3798 0 37163 -410.3798 -410.3798 -0.0023068106 -0.012995531 -0.0014680864 0.0075431853 -410.3798 0 Loop time of 0.600969 on 1 procs for 466 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.373555408 -410.379804334 -410.379804334 Force two-norm initial, final = 0.969723 1.76908e-05 Force max component initial, final = 0.904374 1.11146e-05 Final line search alpha, max atom move = 1 1.11146e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49077 | 0.49077 | 0.49077 | 0.0 | 81.66 Neigh | 0.054006 | 0.054006 | 0.054006 | 0.0 | 8.99 Comm | 0.015087 | 0.015087 | 0.015087 | 0.0 | 2.51 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.07 Other | | 0.04057 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 37163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37163 -410.46369 -410.46369 -244.13077 -113.82056 231.64393 -850.21566 -410.46369 0 37200 -410.46787 -410.46787 71.643796 98.228624 37.30577 79.396993 -410.46787 0 37300 -410.468 -410.468 -5.9381642 -1.3697304 -0.92138122 -15.523381 -410.468 0 37400 -410.468 -410.468 -0.11603763 -0.1670859 0.001807785 -0.18283478 -410.468 0 37500 -410.468 -410.468 -0.099826524 -0.051039782 -0.69975634 0.45131655 -410.468 0 37600 -410.468 -410.468 0.032503553 0.053532798 0.012410275 0.031567586 -410.468 0 Loop time of 0.799377 on 1 procs for 437 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.463689128 -410.468003166 -410.468003166 Force two-norm initial, final = 0.80499 7.27453e-05 Force max component initial, final = 0.727258 4.57805e-05 Final line search alpha, max atom move = 1 4.57805e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68823 | 0.68823 | 0.68823 | 0.0 | 86.10 Neigh | 0.031909 | 0.031909 | 0.031909 | 0.0 | 3.99 Comm | 0.014883 | 0.014883 | 0.014883 | 0.0 | 1.86 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.06 Other | | 0.06383 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19743 ave 19743 max 19743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19743 Ave neighs/atom = 170.198 Neighbor list builds = 63 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37600 -410.5305 -410.5305 -172.10008 -197.43165 287.36999 -606.23859 -410.5305 0 37700 -410.53284 -410.53284 -10.223539 0.16445463 -18.531603 -12.30347 -410.53284 0 37800 -410.53285 -410.53285 -3.281536 -1.3515639 -4.5783081 -3.914736 -410.53285 0 37900 -410.53285 -410.53285 -1.071744 -2.6065269 -0.14985708 -0.45884798 -410.53285 0 38000 -410.53285 -410.53285 0.31449892 -0.12928592 1.3868248 -0.31404217 -410.53285 0 38100 -410.53285 -410.53285 -0.0041012723 -0.003747204 -0.0046614838 -0.0038951291 -410.53285 0 38200 -410.53285 -410.53285 -1.6388371e-05 4.4775993e-05 -6.9889131e-05 -2.4051975e-05 -410.53285 0 38215 -410.53285 -410.53285 0.00026983687 0.00035256197 0.00024859838 0.00020835027 -410.53285 0 Loop time of 1.21694 on 1 procs for 615 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.530502883 -410.532854882 -410.532854882 Force two-norm initial, final = 0.629412 4.23914e-07 Force max component initial, final = 0.518468 3.01502e-07 Final line search alpha, max atom move = 1 3.01502e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0438 | 1.0438 | 1.0438 | 0.0 | 85.77 Neigh | 0.032429 | 0.032429 | 0.032429 | 0.0 | 2.66 Comm | 0.03281 | 0.03281 | 0.03281 | 0.0 | 2.70 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.06 Other | | 0.1071 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19743 ave 19743 max 19743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19743 Ave neighs/atom = 170.198 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38215 -410.57001 -410.57001 -98.112212 -278.42554 331.64999 -347.56109 -410.57001 0 38300 -410.57088 -410.57088 4.4553578 19.423418 0.72169486 -6.7790394 -410.57088 0 38400 -410.57089 -410.57089 2.4592177 2.8512339 0.57167013 3.9547492 -410.57089 0 38500 -410.57089 -410.57089 2.5297351 0.66706956 3.4814379 3.4406977 -410.57089 0 38600 -410.57089 -410.57089 -0.13266642 -0.16858482 -0.0068385953 -0.22257584 -410.57089 0 38700 -410.57089 -410.57089 0.029768523 0.037899564 0.029849212 0.021556792 -410.57089 0 38800 -410.57089 -410.57089 -0.00015695455 -0.00023111693 -0.00030303824 6.3291518e-05 -410.57089 0 38900 -410.57089 -410.57089 -1.1545898e-06 -1.8922221e-06 1.4724059e-06 -3.0439533e-06 -410.57089 0 39000 -410.57089 -410.57089 -7.5174009e-09 -3.2392251e-08 -4.6720828e-09 1.4512131e-08 -410.57089 0 39097 -410.57089 -410.57089 1.699823e-09 -7.5844526e-10 4.2311118e-09 1.6268026e-09 -410.57089 0 Loop time of 1.47064 on 1 procs for 882 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.570014769 -410.570888916 -410.570888916 Force two-norm initial, final = 0.488988 5.16562e-12 Force max component initial, final = 0.297204 3.61672e-12 Final line search alpha, max atom move = 1 3.61672e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3087 | 1.3087 | 1.3087 | 0.0 | 88.99 Neigh | 0.028327 | 0.028327 | 0.028327 | 0.0 | 1.93 Comm | 0.044351 | 0.044351 | 0.044351 | 0.0 | 3.02 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.07 Other | | 0.08809 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 39097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39097 -410.58233 -410.58233 -29.464268 -344.43502 360.62345 -104.58124 -410.58233 0 39100 -410.58243 -410.58243 -5.9185631 16.995253 47.994618 -82.74556 -410.58243 0 39200 -410.58252 -410.58252 -0.16816888 -0.40626318 -0.14318044 0.044936995 -410.58252 0 39300 -410.58252 -410.58252 -0.70295531 -0.80741736 -0.71418222 -0.58726635 -410.58252 0 39400 -410.58252 -410.58252 -0.19019914 -0.17309172 -0.23951818 -0.15798751 -410.58252 0 39500 -410.58252 -410.58252 -0.032554375 -0.028180715 -0.039387123 -0.030095285 -410.58252 0 39600 -410.58252 -410.58252 -0.0056800712 -0.011634134 -0.0022388912 -0.0031671881 -410.58252 0 39700 -410.58252 -410.58252 -8.7125886e-05 -0.00010980752 -0.00015068569 -8.8445013e-07 -410.58252 0 39800 -410.58252 -410.58252 -7.4370698e-06 -1.875754e-06 -1.1068118e-05 -9.3673378e-06 -410.58252 0 39896 -410.58252 -410.58252 2.4999651e-09 2.042693e-09 -1.6358943e-10 5.6207918e-09 -410.58252 0 Loop time of 1.54237 on 1 procs for 799 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.582331789 -410.582516077 -410.582516077 Force two-norm initial, final = 0.437564 7.15646e-12 Force max component initial, final = 0.308351 4.80623e-12 Final line search alpha, max atom move = 1 4.80623e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3839 | 1.3839 | 1.3839 | 0.0 | 89.73 Neigh | 0.022647 | 0.022647 | 0.022647 | 0.0 | 1.47 Comm | 0.040734 | 0.040734 | 0.040734 | 0.0 | 2.64 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.06 Other | | 0.09403 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 39896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39896 -410.57865 -410.57865 9.3252076 1.0388165 -6.7436504 33.680457 -410.57865 0 39900 -410.57866 -410.57866 -41.048143 -71.632293 -46.976284 -4.5358525 -410.57866 0 40000 -410.57866 -410.57866 0.19857356 0.31846269 0.16321358 0.11404442 -410.57866 0 40069 -410.57866 -410.57866 -0.014159858 -0.020597966 -0.001772435 -0.020109172 -410.57866 0 Loop time of 0.384728 on 1 procs for 173 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.578651086 -410.578658895 -410.578658895 Force two-norm initial, final = 0.0316263 3.64608e-05 Force max component initial, final = 0.0287979 1.76121e-05 Final line search alpha, max atom move = 1 1.76121e-05 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30986 | 0.30986 | 0.30986 | 0.0 | 80.54 Neigh | 0.0048842 | 0.0048842 | 0.0048842 | 0.0 | 1.27 Comm | 0.036868 | 0.036868 | 0.036868 | 0.0 | 9.58 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.05 Other | | 0.03286 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 40069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40069 -410.56678 -410.56678 28.422744 -385.73955 368.19115 102.81663 -410.56678 0 40100 -410.56696 -410.56696 -0.81135187 -0.79577835 -0.43068261 -1.2075946 -410.56696 0 40200 -410.56696 -410.56696 0.22812736 -0.68157731 0.30225855 1.0637008 -410.56696 0 40300 -410.56696 -410.56696 0.29494372 0.25670767 0.10813253 0.51999095 -410.56696 0 40380 -410.56696 -410.56696 0.039085648 0.040627309 0.062722017 0.013907619 -410.56696 0 Loop time of 0.409797 on 1 procs for 311 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.566778974 -410.566962879 -410.566962879 Force two-norm initial, final = 0.465974 7.27237e-05 Force max component initial, final = 0.329822 5.36147e-05 Final line search alpha, max atom move = 1 5.36147e-05 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36077 | 0.36077 | 0.36077 | 0.0 | 88.04 Neigh | 0.0070519 | 0.0070519 | 0.0070519 | 0.0 | 1.72 Comm | 0.0098276 | 0.0098276 | 0.0098276 | 0.0 | 2.40 Output | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.01 Modify | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.08 Other | | 0.03174 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40380 -410.53846 -410.53846 65.403004 -398.81084 357.48605 237.5338 -410.53846 0 40400 -410.53891 -410.53891 14.113453 25.39995 16.846332 0.09407664 -410.53891 0 40500 -410.53894 -410.53894 -0.042988083 -0.31320572 0.16636903 0.017872439 -410.53894 0 40600 -410.53894 -410.53894 -0.00080973459 -0.020201973 0.013010636 0.0047621327 -410.53894 0 40700 -410.53894 -410.53894 -0.00072335154 -0.00065665034 -0.0012354012 -0.00027800305 -410.53894 0 40705 -410.53894 -410.53894 1.9721126e-05 -0.00057046586 0.00031658427 0.00031304497 -410.53894 0 Loop time of 0.536859 on 1 procs for 325 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.538455694 -410.538938127 -410.538938127 Force two-norm initial, final = 0.508018 6.45087e-07 Force max component initial, final = 0.341005 4.8797e-07 Final line search alpha, max atom move = 1 4.8797e-07 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47081 | 0.47081 | 0.47081 | 0.0 | 87.70 Neigh | 0.0090947 | 0.0090947 | 0.0090947 | 0.0 | 1.69 Comm | 0.010714 | 0.010714 | 0.010714 | 0.0 | 2.00 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.07 Other | | 0.0458 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 40705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40705 -410.50058 -410.50058 90.511353 -373.84722 327.92573 317.45556 -410.50058 0 40800 -410.50132 -410.50132 1.4061075 1.6229155 2.0923754 0.50303156 -410.50132 0 40900 -410.50132 -410.50132 0.12024642 0.050296565 0.17268418 0.13775852 -410.50132 0 41000 -410.50132 -410.50132 0.013630151 -0.01755562 0.030856622 0.02758945 -410.50132 0 41100 -410.50132 -410.50132 0.00013887094 -0.00093001906 0.00022544967 0.0011211822 -410.50132 0 41200 -410.50132 -410.50132 6.1602367e-06 1.410117e-05 4.4826994e-06 -1.031593e-07 -410.50132 0 41291 -410.50132 -410.50132 -1.411983e-09 2.5865782e-10 -3.0821558e-09 -1.4124509e-09 -410.50132 0 Loop time of 1.15974 on 1 procs for 586 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.500580321 -410.501323111 -410.501323111 Force two-norm initial, final = 0.516583 6.91843e-12 Force max component initial, final = 0.319675 2.63513e-12 Final line search alpha, max atom move = 1 2.63513e-12 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0024 | 1.0024 | 1.0024 | 0.0 | 86.44 Neigh | 0.031366 | 0.031366 | 0.031366 | 0.0 | 2.70 Comm | 0.019545 | 0.019545 | 0.019545 | 0.0 | 1.69 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.01 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.06 Other | | 0.1056 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19754 ave 19754 max 19754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19754 Ave neighs/atom = 170.293 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41291 -410.45964 -410.45964 116.13163 -292.94924 284.83125 356.51288 -410.45964 0 41300 -410.46031 -410.46031 -104.89007 21.666329 -164.79528 -171.54126 -410.46031 0 41400 -410.46048 -410.46048 1.3445672 0.93647246 3.1394923 -0.042263287 -410.46048 0 41500 -410.46048 -410.46048 2.2031994 2.6757622 0.81200729 3.1218288 -410.46048 0 41600 -410.46048 -410.46048 0.61432245 0.31325191 0.80272997 0.72698547 -410.46048 0 41700 -410.46048 -410.46048 0.15177436 0.1087615 0.12669725 0.21986434 -410.46048 0 41800 -410.46048 -410.46048 0.0027653994 -0.0038328589 -0.0026380886 0.014767146 -410.46048 0 41900 -410.46048 -410.46048 0.00024114512 -0.0011061978 0.0025812855 -0.00075165238 -410.46048 0 42000 -410.46048 -410.46048 -1.0910133e-06 -0.00010701512 0.00020108577 -9.734369e-05 -410.46048 0 42100 -410.46048 -410.46048 1.6953677e-08 1.9682383e-08 4.7328955e-08 -1.6150308e-08 -410.46048 0 42168 -410.46048 -410.46048 -2.6304971e-09 -1.3410967e-08 -3.5553617e-11 5.5550295e-09 -410.46048 0 Loop time of 1.70074 on 1 procs for 877 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.459643458 -410.460481497 -410.460481497 Force two-norm initial, final = 0.479109 1.27618e-11 Force max component initial, final = 0.304872 1.14721e-11 Final line search alpha, max atom move = 1 1.14721e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4394 | 1.4394 | 1.4394 | 0.0 | 84.63 Neigh | 0.071259 | 0.071259 | 0.071259 | 0.0 | 4.19 Comm | 0.056653 | 0.056653 | 0.056653 | 0.0 | 3.33 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.06 Other | | 0.1323 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42168 -410.42084 -410.42084 146.4966 -157.24387 233.63988 363.09378 -410.42084 0 42200 -410.42158 -410.42158 -5.5530673 -6.8084904 -6.679052 -3.1716595 -410.42158 0 42300 -410.42161 -410.42161 1.7766566 0.56667665 5.9280389 -1.1647457 -410.42161 0 42400 -410.42161 -410.42161 1.3195302 3.6328221 -0.79421816 1.1199867 -410.42161 0 42500 -410.42161 -410.42161 1.9794546 3.1256486 -0.12909084 2.9418061 -410.42161 0 42600 -410.42161 -410.42161 -0.011099308 -0.062318624 -0.0015491368 0.030569837 -410.42161 0 42700 -410.42161 -410.42161 -0.0063437579 -0.0070748723 -0.00015015997 -0.011806242 -410.42161 0 42800 -410.42161 -410.42161 -0.0012840146 -0.0017707638 -0.0014476508 -0.00063362908 -410.42161 0 42900 -410.42161 -410.42161 -3.2492352e-06 0.00011556802 9.2818372e-05 -0.0002181341 -410.42161 0 43000 -410.42161 -410.42161 -5.9528913e-08 -5.8323747e-09 -3.5334269e-07 1.8058833e-07 -410.42161 0 43030 -410.42161 -410.42161 -7.317272e-09 -6.9603615e-09 -1.1491422e-08 -3.5000325e-09 -410.42161 0 Loop time of 1.39043 on 1 procs for 862 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.420836875 -410.421610904 -410.421610904 Force two-norm initial, final = 0.409761 1.75527e-11 Force max component initial, final = 0.310526 9.82792e-12 Final line search alpha, max atom move = 1 9.82792e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1288 | 1.1288 | 1.1288 | 0.0 | 81.19 Neigh | 0.01547 | 0.01547 | 0.01547 | 0.0 | 1.11 Comm | 0.059674 | 0.059674 | 0.059674 | 0.0 | 4.29 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.07 Other | | 0.1853 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19738 ave 19738 max 19738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19738 Ave neighs/atom = 170.155 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 : 43030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43030 -410.38801 -410.38801 166.32387 -13.111379 176.66602 335.41698 -410.38801 0 43100 -410.3886 -410.3886 0.14866684 -0.34671464 2.4276939 -1.6349787 -410.3886 0 43200 -410.3886 -410.3886 -0.18245115 -0.24668496 -0.27461402 -0.02605446 -410.3886 0 43300 -410.3886 -410.3886 -0.089492569 0.0040273553 -0.093599659 -0.1789054 -410.3886 0 43400 -410.3886 -410.3886 0.013937483 -0.049241093 0.13921266 -0.048159114 -410.3886 0 43500 -410.3886 -410.3886 9.7150862e-05 0.0010834358 -0.0011055953 0.00031361209 -410.3886 0 43510 -410.3886 -410.3886 -0.00065358315 -0.0031967368 0.0028312742 -0.0015952868 -410.3886 0 Loop time of 0.530136 on 1 procs for 480 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.38801282 -410.38860268 -410.38860268 Force two-norm initial, final = 0.339444 4.43714e-06 Force max component initial, final = 0.286887 2.73466e-06 Final line search alpha, max atom move = 1 2.73466e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44809 | 0.44809 | 0.44809 | 0.0 | 84.52 Neigh | 0.018531 | 0.018531 | 0.018531 | 0.0 | 3.50 Comm | 0.015624 | 0.015624 | 0.015624 | 0.0 | 2.95 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.09 Other | | 0.0473 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 43510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43510 -410.36412 -410.36412 151.50108 74.369485 113.25048 266.88327 -410.36412 0 43600 -410.36445 -410.36445 1.1209168 0.81439476 2.0727548 0.47560088 -410.36445 0 43700 -410.36445 -410.36445 -0.23907626 -0.1787952 -0.47673714 -0.061696445 -410.36445 0 43800 -410.36445 -410.36445 -0.023211789 -0.0066363575 -0.012289033 -0.050709976 -410.36445 0 43900 -410.36445 -410.36445 0.00127425 0.0011645784 0.0011286395 0.001529532 -410.36445 0 43946 -410.36445 -410.36445 2.7064835e-07 3.605266e-05 3.5545551e-05 -7.0786266e-05 -410.36445 0 Loop time of 0.995843 on 1 procs for 436 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.36412045 -410.364452196 -410.364452196 Force two-norm initial, final = 0.266002 7.47158e-08 Force max component initial, final = 0.228298 6.05528e-08 Final line search alpha, max atom move = 1 6.05528e-08 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83192 | 0.83192 | 0.83192 | 0.0 | 83.54 Neigh | 0.015965 | 0.015965 | 0.015965 | 0.0 | 1.60 Comm | 0.027159 | 0.027159 | 0.027159 | 0.0 | 2.73 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.05 Other | | 0.1202 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 43946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43946 -410.3514 -410.3514 90.555886 70.556345 42.688181 158.42313 -410.3514 0 44000 -410.35149 -410.35149 3.7842746 1.8665452 4.201582 5.2846966 -410.35149 0 44100 -410.3515 -410.3515 1.2087231 2.1517819 1.2277604 0.24662707 -410.3515 0 44200 -410.3515 -410.3515 0.27781812 0.52280019 0.30260252 0.008051654 -410.3515 0 44300 -410.3515 -410.3515 -0.38333156 -0.38310867 -0.39886147 -0.36802453 -410.3515 0 44400 -410.3515 -410.3515 -0.00028762598 0.00033211968 -0.0010508529 -0.00014414474 -410.3515 0 44500 -410.3515 -410.3515 -2.8617179e-06 -5.8498923e-07 -4.0416408e-06 -3.9585236e-06 -410.3515 0 44600 -410.3515 -410.3515 -2.9826868e-07 -2.2657969e-07 -3.8583597e-07 -2.8239037e-07 -410.3515 0 44700 -410.3515 -410.3515 -1.7524068e-08 -3.3131085e-08 -8.4657046e-09 -1.0975414e-08 -410.3515 0 44713 -410.3515 -410.3515 -1.7518773e-08 -2.6254223e-08 -2.6004989e-09 -2.3701598e-08 -410.3515 0 Loop time of 0.81122 on 1 procs for 767 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 = -410.351402958 -410.351497369 -410.351497369 Force two-norm initial, final = 0.156794 3.10189e-11 Force max component initial, final = 0.135534 2.24617e-11 Final line search alpha, max atom move = 1 2.24617e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70569 | 0.70569 | 0.70569 | 0.0 | 86.99 Neigh | 0.013156 | 0.013156 | 0.013156 | 0.0 | 1.62 Comm | 0.022101 | 0.022101 | 0.022101 | 0.0 | 2.72 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.09 Other | | 0.06936 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44713 -410.35072 -410.35072 0.18583613 7.4871999 -31.560299 24.630608 -410.35072 0 44800 -410.35073 -410.35073 0.24943477 1.6530711 -1.4895522 0.58478546 -410.35073 0 44900 -410.35073 -410.35073 0.015202174 0.010868873 0.027741358 0.0069962912 -410.35073 0 45000 -410.35073 -410.35073 0.0019697337 0.0023759836 0.00066157835 0.0028716391 -410.35073 0 45100 -410.35073 -410.35073 9.1749585e-06 0.0003209733 -0.0003078195 1.4371076e-05 -410.35073 0 45160 -410.35073 -410.35073 1.1370295e-08 2.2617636e-08 5.7381143e-09 5.7551335e-09 -410.35073 0 Loop time of 0.692718 on 1 procs for 447 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.350718088 -410.350732212 -410.350732212 Force two-norm initial, final = 0.0388367 8.15454e-11 Force max component initial, final = 0.0270023 2.0747e-11 Final line search alpha, max atom move = 1 2.0747e-11 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59961 | 0.59961 | 0.59961 | 0.0 | 86.56 Neigh | 0.001637 | 0.001637 | 0.001637 | 0.0 | 0.24 Comm | 0.028392 | 0.028392 | 0.028392 | 0.0 | 4.10 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.06 Other | | 0.06258 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45160 -410.36102 -410.36102 -85.91123 -38.944871 -102.84856 -115.94025 -410.36102 0 45200 -410.36116 -410.36116 -7.7523961 -18.382372 -6.6767324 1.801916 -410.36116 0 45300 -410.36117 -410.36117 1.4931801 -0.15253011 1.2736268 3.3584437 -410.36117 0 45400 -410.36117 -410.36117 0.046071908 -0.074839233 0.04947118 0.16358378 -410.36117 0 45500 -410.36117 -410.36117 0.011608296 0.021578981 0.044658885 -0.031412977 -410.36117 0 45600 -410.36117 -410.36117 -1.2994663e-05 -1.3360422e-05 -3.7951548e-05 1.2327982e-05 -410.36117 0 45700 -410.36117 -410.36117 4.5935885e-08 7.3465888e-08 5.1800853e-08 1.2540913e-08 -410.36117 0 45784 -410.36117 -410.36117 1.9728825e-09 3.022188e-09 8.3858467e-10 2.0578749e-09 -410.36117 0 Loop time of 1.01341 on 1 procs for 624 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.36102149 -410.361168838 -410.361168838 Force two-norm initial, final = 0.146864 4.99591e-12 Force max component initial, final = 0.0991958 2.58557e-12 Final line search alpha, max atom move = 1 2.58557e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90767 | 0.90767 | 0.90767 | 0.0 | 89.57 Neigh | 0.0085204 | 0.0085204 | 0.0085204 | 0.0 | 0.84 Comm | 0.017801 | 0.017801 | 0.017801 | 0.0 | 1.76 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.01 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.06 Other | | 0.07871 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 45784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45784 -410.38029 -410.38029 -143.07729 -11.745751 -167.10003 -250.3861 -410.38029 0 45800 -410.38068 -410.38068 -3.6479405 -16.429805 -7.4080831 12.894067 -410.38068 0 45900 -410.38072 -410.38072 6.8685491 9.2518491 -0.20960023 11.563399 -410.38072 0 46000 -410.38072 -410.38072 -0.8267276 0.74004665 -0.95588455 -2.2643449 -410.38072 0 46100 -410.38072 -410.38072 -0.78657381 -0.10966878 -2.3455574 0.095504741 -410.38072 0 46200 -410.38072 -410.38072 0.029078066 0.20613374 0.12888139 -0.24778093 -410.38072 0 46300 -410.38072 -410.38072 -0.00023579276 -0.00012158557 -0.00036245383 -0.00022333888 -410.38072 0 46400 -410.38072 -410.38072 -3.8720555e-08 -1.0936896e-06 1.9018328e-06 -9.2430486e-07 -410.38072 0 46500 -410.38072 -410.38072 -3.5224971e-09 -4.188789e-09 -4.9965386e-09 -1.3821636e-09 -410.38072 0 46514 -410.38072 -410.38072 -4.1355536e-09 1.77671e-09 -8.5326159e-09 -5.650755e-09 -410.38072 0 Loop time of 0.846681 on 1 procs for 730 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.3802885 -410.380723095 -410.380723095 Force two-norm initial, final = 0.271684 9.98982e-12 Force max component initial, final = 0.21421 7.29923e-12 Final line search alpha, max atom move = 1 7.29923e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71844 | 0.71844 | 0.71844 | 0.0 | 84.85 Neigh | 0.024948 | 0.024948 | 0.024948 | 0.0 | 2.95 Comm | 0.021172 | 0.021172 | 0.021172 | 0.0 | 2.50 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.08 Other | | 0.0813 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 46514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46514 -410.40659 -410.40659 -172.19991 78.481303 -225.39232 -369.68873 -410.40659 0 46600 -410.40738 -410.40738 5.2127474 7.8481404 2.375188 5.4149138 -410.40738 0 46700 -410.40738 -410.40738 -0.69162644 0.79459003 -1.8356678 -1.0338015 -410.40738 0 46800 -410.40738 -410.40738 -0.35634768 -0.5100613 -0.39628158 -0.16270015 -410.40738 0 46900 -410.40738 -410.40738 -0.033282359 -0.22061822 0.10870602 0.012065119 -410.40738 0 47000 -410.40738 -410.40738 2.6331194e-05 1.3900578e-05 9.6559643e-06 5.5437039e-05 -410.40738 0 47100 -410.40738 -410.40738 8.1240008e-07 -1.4853858e-06 3.7254576e-07 3.5500403e-06 -410.40738 0 47174 -410.40738 -410.40738 1.7176817e-07 1.5622487e-07 4.2861407e-08 3.1621825e-07 -410.40738 0 Loop time of 0.743264 on 1 procs for 660 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.406594516 -410.407381853 -410.407381853 Force two-norm initial, final = 0.391919 3.06746e-10 Force max component initial, final = 0.31624 2.7051e-10 Final line search alpha, max atom move = 1 2.7051e-10 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64679 | 0.64679 | 0.64679 | 0.0 | 87.02 Neigh | 0.019138 | 0.019138 | 0.019138 | 0.0 | 2.57 Comm | 0.019317 | 0.019317 | 0.019317 | 0.0 | 2.60 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.08 Other | | 0.05728 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 47174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47174 -410.43783 -410.43783 -182.59867 184.64025 -279.31871 -453.11754 -410.43783 0 47200 -410.43877 -410.43877 70.942234 130.08164 32.210205 50.534858 -410.43877 0 47300 -410.43891 -410.43891 -9.1191952 -13.722548 -2.1870529 -11.447985 -410.43891 0 47400 -410.43891 -410.43891 -1.0165878 -0.12827165 -1.342951 -1.5785408 -410.43891 0 47500 -410.43891 -410.43891 -0.14987221 -0.40871083 0.15479723 -0.19570303 -410.43891 0 47600 -410.43891 -410.43891 -0.039392968 0.23214026 -0.2753151 -0.075004067 -410.43891 0 47700 -410.43891 -410.43891 -0.0095360121 -0.003316667 -0.0089868568 -0.016304512 -410.43891 0 47800 -410.43891 -410.43891 -6.6168195e-05 -3.4953356e-05 5.8902873e-05 -0.0002224541 -410.43891 0 47874 -410.43891 -410.43891 -4.6871336e-05 4.8927775e-05 0.00029610353 -0.00048564531 -410.43891 0 Loop time of 1.05723 on 1 procs for 700 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.437828854 -410.438910815 -410.438910815 Force two-norm initial, final = 0.497066 4.96196e-07 Force max component initial, final = 0.387553 4.15408e-07 Final line search alpha, max atom move = 1 4.15408e-07 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85211 | 0.85211 | 0.85211 | 0.0 | 80.60 Neigh | 0.045188 | 0.045188 | 0.045188 | 0.0 | 4.27 Comm | 0.053868 | 0.053868 | 0.053868 | 0.0 | 5.10 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.06 Other | | 0.1052 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47874 -410.47048 -410.47048 -174.96837 271.15239 -327.14551 -468.91199 -410.47048 0 47900 -410.4715 -410.4715 2.4052428 -8.8379643 12.605473 3.4482197 -410.4715 0 48000 -410.47161 -410.47161 -0.63257625 -0.43567682 -4.6519423 3.1898904 -410.47161 0 48100 -410.47161 -410.47161 -0.13000489 1.2952478 -0.30276235 -1.3825001 -410.47161 0 48200 -410.47161 -410.47161 0.0095372577 0.046439554 0.00069336997 -0.018521151 -410.47161 0 48300 -410.47161 -410.47161 2.4601095e-05 2.6211497e-05 2.1999168e-05 2.5592619e-05 -410.47161 0 48362 -410.47161 -410.47161 9.7560744e-10 6.1466138e-09 -2.2932029e-09 -9.2658855e-10 -410.47161 0 Loop time of 0.648916 on 1 procs for 488 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.470477834 -410.47161155 -410.47161155 Force two-norm initial, final = 0.55445 2.46085e-11 Force max component initial, final = 0.401 5.447e-12 Final line search alpha, max atom move = 1 5.447e-12 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51737 | 0.51737 | 0.51737 | 0.0 | 79.73 Neigh | 0.071146 | 0.071146 | 0.071146 | 0.0 | 10.96 Comm | 0.015831 | 0.015831 | 0.015831 | 0.0 | 2.44 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.08 Other | | 0.04397 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 48362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48362 -410.49871 -410.49871 -141.46204 330.73133 -363.73532 -391.38213 -410.49871 0 48400 -410.49949 -410.49949 -12.484462 -8.6900607 -27.700682 -1.0626439 -410.49949 0 48500 -410.49954 -410.49954 -1.4257068 -1.0125769 -4.4885158 1.2239723 -410.49954 0 48600 -410.49954 -410.49954 -0.090332632 0.04983211 -0.34011645 0.019286443 -410.49954 0 48700 -410.49954 -410.49954 0.0055033409 0.065603735 -0.012266598 -0.036827114 -410.49954 0 48800 -410.49954 -410.49954 0.00010820856 0.00010292545 0.00011134143 0.0001103588 -410.49954 0 48900 -410.49954 -410.49954 -9.3929746e-08 -2.7508564e-07 1.3924585e-07 -1.4594945e-07 -410.49954 0 48992 -410.49954 -410.49954 -3.5587833e-09 3.7335761e-09 -1.2266269e-08 -2.1436573e-09 -410.49954 0 Loop time of 1.43434 on 1 procs for 630 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.498711306 -410.499544263 -410.499544263 Force two-norm initial, final = 0.54658 1.13851e-11 Force max component initial, final = 0.334648 1.04893e-11 Final line search alpha, max atom move = 1 1.04893e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1748 | 1.1748 | 1.1748 | 0.0 | 81.90 Neigh | 0.057814 | 0.057814 | 0.057814 | 0.0 | 4.03 Comm | 0.037881 | 0.037881 | 0.037881 | 0.0 | 2.64 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.05 Other | | 0.163 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48992 -410.51483 -410.51483 -74.831499 370.37639 -382.66416 -212.20673 -410.51483 0 49000 -410.51508 -410.51508 19.368865 -29.395125 69.638958 17.86276 -410.51508 0 49100 -410.51517 -410.51517 -0.62919539 -4.7191109 -0.36022344 3.1917482 -410.51517 0 49200 -410.51517 -410.51517 -0.36676918 0.18530672 -0.52928818 -0.75632608 -410.51517 0 49300 -410.51517 -410.51517 -0.97065914 -0.22860004 -1.7338009 -0.94957649 -410.51517 0 49400 -410.51517 -410.51517 -0.019266672 -0.043614941 -0.15135538 0.13717031 -410.51517 0 49474 -410.51517 -410.51517 -0.00010152444 -0.00010064083 1.3444118e-05 -0.00021737662 -410.51517 0 Loop time of 1.17444 on 1 procs for 482 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.51482525 -410.51517146 -410.51517146 Force two-norm initial, final = 0.493456 2.3083e-07 Force max component initial, final = 0.327155 1.85855e-07 Final line search alpha, max atom move = 1 1.85855e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99674 | 0.99674 | 0.99674 | 0.0 | 84.87 Neigh | 0.05839 | 0.05839 | 0.05839 | 0.0 | 4.97 Comm | 0.03882 | 0.03882 | 0.03882 | 0.0 | 3.31 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.05 Other | | 0.07979 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 49474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49474 -410.51097 -410.51097 20.486319 382.64221 -379.17859 57.995339 -410.51097 0 49500 -410.51113 -410.51113 0.25765044 -1.1422781 3.1693986 -1.2541692 -410.51113 0 49600 -410.51113 -410.51113 -0.30474175 3.1565778 -4.8501872 0.77938415 -410.51113 0 49700 -410.51113 -410.51113 1.6115072 1.5246419 2.8026932 0.50718653 -410.51113 0 49800 -410.51113 -410.51113 -0.18268586 0.21162096 -0.16709154 -0.59258701 -410.51113 0 49900 -410.51113 -410.51113 1.6696167 1.9996847 0.72304621 2.2861191 -410.51113 0 50000 -410.51113 -410.51113 -0.0024421577 -0.010159448 0.0013104791 0.0015224955 -410.51113 0 50100 -410.51113 -410.51113 -5.3634696e-06 -1.0759312e-06 -9.4221171e-07 -1.4072266e-05 -410.51113 0 50182 -410.51113 -410.51113 8.8012186e-09 -4.8699153e-07 5.9559263e-07 -8.2197445e-08 -410.51113 0 Loop time of 1.3228 on 1 procs for 708 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.510970512 -410.511133406 -410.511133406 Force two-norm initial, final = 0.464033 9.20476e-10 Force max component initial, final = 0.327115 5.0934e-10 Final line search alpha, max atom move = 1 5.0934e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1733 | 1.1733 | 1.1733 | 0.0 | 88.70 Neigh | 0.02552 | 0.02552 | 0.02552 | 0.0 | 1.93 Comm | 0.022038 | 0.022038 | 0.022038 | 0.0 | 1.67 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.05 Other | | 0.1011 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50182 -410.48166 -410.48166 134.01278 361.49426 -351.36901 391.91308 -410.48166 0 50200 -410.48239 -410.48239 -21.37263 -41.620226 -32.431789 9.9341263 -410.48239 0 50300 -410.48253 -410.48253 0.072367761 -5.2287685 3.4366937 2.0091781 -410.48253 0 50400 -410.48253 -410.48253 0.012705207 -0.0012181932 -0.040208554 0.079542367 -410.48253 0 50500 -410.48253 -410.48253 0.00017904069 0.00052971616 0.00012142351 -0.00011401761 -410.48253 0 50600 -410.48253 -410.48253 5.8287366e-06 5.513706e-06 5.7241974e-06 6.2483066e-06 -410.48253 0 50699 -410.48253 -410.48253 3.7638269e-08 6.3383496e-08 1.6609325e-08 3.2921987e-08 -410.48253 0 Loop time of 0.930334 on 1 procs for 517 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.481660693 -410.482530706 -410.482530706 Force two-norm initial, final = 0.556257 6.28189e-11 Force max component initial, final = 0.335046 5.41802e-11 Final line search alpha, max atom move = 1 5.41802e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79568 | 0.79568 | 0.79568 | 0.0 | 85.53 Neigh | 0.018275 | 0.018275 | 0.018275 | 0.0 | 1.96 Comm | 0.027446 | 0.027446 | 0.027446 | 0.0 | 2.95 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.01 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.05 Other | | 0.08833 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50699 -410.42605 -410.42605 247.99565 306.72181 -302.4538 739.71895 -410.42605 0 50700 -410.42623 -410.42623 -285.45953 -222.74223 -449.54497 -184.09139 -410.42623 0 50800 -410.42873 -410.42873 -5.7534281 -10.86445 1.7980566 -8.1938909 -410.42873 0 50900 -410.42873 -410.42873 -0.96306618 -0.55295081 -3.2085824 0.87233467 -410.42873 0 51000 -410.42874 -410.42874 0.0087516459 -0.026872671 0.094551382 -0.041423774 -410.42874 0 51100 -410.42874 -410.42874 0.0023239715 -0.0022289714 -0.002817635 0.012018521 -410.42874 0 51200 -410.42874 -410.42874 0.00061538475 -0.002691987 0.0055022841 -0.00096414284 -410.42874 0 51300 -410.42874 -410.42874 2.1057916e-05 6.5666616e-05 6.9381855e-05 -7.1874722e-05 -410.42874 0 51400 -410.42874 -410.42874 1.7448678e-05 1.4912673e-05 1.8712804e-05 1.8720559e-05 -410.42874 0 51500 -410.42874 -410.42874 7.0389908e-08 6.780989e-08 9.6968748e-08 4.6391087e-08 -410.42874 0 51600 -410.42874 -410.42874 3.7128401e-10 -4.8154563e-09 -5.1519843e-09 1.1081293e-08 -410.42874 0 51659 -410.42874 -410.42874 -4.6277741e-09 2.3135271e-09 3.1881494e-09 -1.9384999e-08 -410.42874 0 Loop time of 1.22704 on 1 procs for 960 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.426052875 -410.42873753 -410.42873753 Force two-norm initial, final = 0.758626 1.70569e-11 Force max component initial, final = 0.632455 1.65709e-11 Final line search alpha, max atom move = 1 1.65709e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98779 | 0.98779 | 0.98779 | 0.0 | 80.50 Neigh | 0.095994 | 0.095994 | 0.095994 | 0.0 | 7.82 Comm | 0.040997 | 0.040997 | 0.040997 | 0.0 | 3.34 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.08 Other | | 0.1011 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51659 -410.34832 -410.34832 337.98335 222.22704 -241.19023 1032.9132 -410.34832 0 51700 -410.353 -410.353 13.010676 18.571235 4.1390185 16.321773 -410.353 0 51800 -410.35336 -410.35336 1.0596582 2.7354393 1.3442483 -0.90071303 -410.35336 0 51900 -410.35336 -410.35336 -2.6082968 -2.1575171 -1.6746926 -3.9926808 -410.35336 0 52000 -410.35337 -410.35337 -0.3702336 -1.2416484 -1.6013907 1.7323383 -410.35337 0 52100 -410.35337 -410.35337 -0.012442101 0.1182066 -0.10454119 -0.050991717 -410.35337 0 52149 -410.35337 -410.35337 -0.0060125784 -0.0079534749 -0.011201531 0.0011172708 -410.35337 0 Loop time of 0.831746 on 1 procs for 490 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.348320197 -410.353365345 -410.353365345 Force two-norm initial, final = 0.96903 1.18136e-05 Force max component initial, final = 0.883314 9.58392e-06 Final line search alpha, max atom move = 1 9.58392e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67407 | 0.67407 | 0.67407 | 0.0 | 81.04 Neigh | 0.059019 | 0.059019 | 0.059019 | 0.0 | 7.10 Comm | 0.016102 | 0.016102 | 0.016102 | 0.0 | 1.94 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.06 Other | | 0.08196 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 52149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52149 -410.25526 -410.25526 387.12888 118.51199 -176.91934 1219.794 -410.25526 0 52200 -410.26212 -410.26212 12.52975 10.247574 2.5470228 24.794654 -410.26212 0 52300 -410.26224 -410.26224 3.9611483 2.600032 0.14588674 9.137526 -410.26224 0 52400 -410.26224 -410.26224 1.460631 -1.8901363 2.6654567 3.6065726 -410.26224 0 52500 -410.26224 -410.26224 0.60098221 0.55529613 0.85953647 0.38811404 -410.26224 0 52600 -410.26224 -410.26224 0.041221023 0.41340641 -0.073448183 -0.21629515 -410.26224 0 52700 -410.26224 -410.26224 -0.0034514438 -0.077343075 0.0028719831 0.06411676 -410.26224 0 52800 -410.26224 -410.26224 -0.00020584574 -0.00033961327 -0.00031709366 3.916972e-05 -410.26224 0 52900 -410.26224 -410.26224 2.1982661e-05 1.3901808e-05 2.969275e-05 2.2353425e-05 -410.26224 0 53000 -410.26224 -410.26224 1.3113047e-08 2.871402e-08 1.6316333e-08 -5.6912132e-09 -410.26224 0 53073 -410.26224 -410.26224 7.9915711e-09 -1.4969923e-09 5.2394493e-09 2.0232256e-08 -410.26224 0 Loop time of 1.30381 on 1 procs for 924 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.255261495 -410.262244109 -410.262244109 Force two-norm initial, final = 1.11368 1.87786e-11 Force max component initial, final = 1.04342 1.73022e-11 Final line search alpha, max atom move = 1 1.73022e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1417 | 1.1417 | 1.1417 | 0.0 | 87.57 Neigh | 0.03512 | 0.03512 | 0.03512 | 0.0 | 2.69 Comm | 0.02815 | 0.02815 | 0.02815 | 0.0 | 2.16 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.07 Other | | 0.09778 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53073 -410.15342 -410.15342 406.24161 20.236555 -114.00694 1312.4952 -410.15342 0 53100 -410.16092 -410.16092 -50.262237 -50.326872 -206.13103 105.67119 -410.16092 0 53200 -410.1615 -410.1615 5.6999794 1.2125776 9.1037527 6.783608 -410.1615 0 53300 -410.1615 -410.1615 1.3155892 -1.685734 2.5526821 3.0798194 -410.1615 0 53400 -410.16151 -410.16151 -0.014789858 -1.6348026 1.1992602 0.39117279 -410.16151 0 53500 -410.16151 -410.16151 0.20880165 0.40998314 0.00075717696 0.21566464 -410.16151 0 53600 -410.16151 -410.16151 0.0031859459 0.0017481186 0.0044619119 0.0033478072 -410.16151 0 53700 -410.16151 -410.16151 6.0600893e-05 3.1383078e-05 -8.0893235e-05 0.00023131284 -410.16151 0 53800 -410.16151 -410.16151 -3.1402493e-05 -4.088567e-05 -2.246561e-05 -3.0856198e-05 -410.16151 0 53900 -410.16151 -410.16151 2.1123083e-09 -3.1461488e-11 -1.4950887e-09 7.8634751e-09 -410.16151 0 53910 -410.16151 -410.16151 4.7505138e-09 3.2421937e-09 4.9373257e-09 6.0720222e-09 -410.16151 0 Loop time of 1.13221 on 1 procs for 837 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.153421024 -410.161505461 -410.161505461 Force two-norm initial, final = 1.18982 1.18517e-11 Force max component initial, final = 1.12306 5.19434e-12 Final line search alpha, max atom move = 1 5.19434e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9772 | 0.9772 | 0.9772 | 0.0 | 86.31 Neigh | 0.049029 | 0.049029 | 0.049029 | 0.0 | 4.33 Comm | 0.023359 | 0.023359 | 0.023359 | 0.0 | 2.06 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.07 Other | | 0.08171 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 53910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53910 -410.04874 -410.04874 423.08335 -41.553163 -52.680077 1363.4833 -410.04874 0 54000 -410.05729 -410.05729 7.6184596 7.8284372 7.3792788 7.6476629 -410.05729 0 54100 -410.0573 -410.0573 -1.357281 -1.4574127 -0.64892232 -1.965508 -410.0573 0 54200 -410.0573 -410.0573 -0.76532121 -0.55042711 -1.3695498 -0.37598675 -410.0573 0 54300 -410.0573 -410.0573 0.010933302 -0.25580608 0.11661623 0.17198975 -410.0573 0 54400 -410.0573 -410.0573 0.19590431 0.046377898 0.59689705 -0.055562002 -410.0573 0 54500 -410.0573 -410.0573 0.025533227 0.0084535124 0.034356325 0.033789845 -410.0573 0 54600 -410.0573 -410.0573 0.0029526909 0.0041350336 -0.0011275197 0.0058505589 -410.0573 0 54700 -410.0573 -410.0573 -1.3417162e-07 3.9143625e-07 -4.5977468e-07 -3.3417644e-07 -410.0573 0 54732 -410.0573 -410.0573 -2.380861e-07 -1.1908626e-07 -2.1259107e-07 -3.8258097e-07 -410.0573 0 Loop time of 0.957736 on 1 procs for 822 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.048736936 -410.057298221 -410.057298221 Force two-norm initial, final = 1.23367 3.94422e-10 Force max component initial, final = 1.16707 3.27397e-10 Final line search alpha, max atom move = 1 3.27397e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81427 | 0.81427 | 0.81427 | 0.0 | 85.02 Neigh | 0.029929 | 0.029929 | 0.029929 | 0.0 | 3.13 Comm | 0.024499 | 0.024499 | 0.024499 | 0.0 | 2.56 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.08 Other | | 0.0881 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 Neighbor list builds = 61 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 : 54732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54732 -409.94726 -409.94726 443.16732 -60.154875 1.7901092 1387.8667 -409.94726 0 54800 -409.95568 -409.95568 70.81355 141.09037 -85.9282 157.27848 -409.95568 0 54900 -409.95576 -409.95576 0.67712166 -0.78114839 1.3953518 1.4171616 -409.95576 0 55000 -409.95576 -409.95576 -0.048596163 -0.040021197 -0.040296357 -0.065470936 -409.95576 0 55100 -409.95576 -409.95576 -0.0001065996 -0.0001167228 -0.00010184649 -0.00010122952 -409.95576 0 55200 -409.95576 -409.95576 2.8417124e-09 1.0443225e-08 -5.8947348e-09 3.9766467e-09 -409.95576 0 55266 -409.95576 -409.95576 2.95825e-09 2.3997821e-09 2.5926636e-09 3.8823044e-09 -409.95576 0 Loop time of 0.559904 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 = -409.947260527 -409.955759141 -409.955759141 Force two-norm initial, final = 1.25273 1.63951e-11 Force max component initial, final = 1.18835 3.79162e-12 Final line search alpha, max atom move = 1 3.79162e-12 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45769 | 0.45769 | 0.45769 | 0.0 | 81.75 Neigh | 0.03896 | 0.03896 | 0.03896 | 0.0 | 6.96 Comm | 0.017014 | 0.017014 | 0.017014 | 0.0 | 3.04 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.08 Other | | 0.04567 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 55266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55266 -409.85416 -409.85416 441.95728 -65.624427 36.250608 1355.2457 -409.85416 0 55300 -409.86153 -409.86153 -10.332912 -39.084853 -109.43423 117.52034 -409.86153 0 55400 -409.86189 -409.86189 1.5432085 -0.32397973 3.2009105 1.7526948 -409.86189 0 55500 -409.86189 -409.86189 -1.4768747 -3.8347663 -1.5086116 0.91275376 -409.86189 0 55600 -409.86189 -409.86189 -0.23715179 -0.2614262 -0.40407144 -0.045957738 -409.86189 0 55700 -409.86189 -409.86189 0.0079177232 0.0087560622 0.0076033364 0.0073937711 -409.86189 0 55800 -409.86189 -409.86189 1.7227092e-05 2.0028303e-05 -1.1785358e-05 4.3438331e-05 -409.86189 0 55900 -409.86189 -409.86189 2.818324e-07 3.2251885e-07 2.6062922e-07 2.6234912e-07 -409.86189 0 55973 -409.86189 -409.86189 5.7246921e-09 5.495485e-09 5.6695439e-09 6.0090472e-09 -409.86189 0 Loop time of 1.37832 on 1 procs for 707 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.854156159 -409.861893422 -409.861893422 Force two-norm initial, final = 1.22071 9.53173e-12 Force max component initial, final = 1.16086 5.14641e-12 Final line search alpha, max atom move = 1 5.14641e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1856 | 1.1856 | 1.1856 | 0.0 | 86.02 Neigh | 0.028377 | 0.028377 | 0.028377 | 0.0 | 2.06 Comm | 0.048002 | 0.048002 | 0.048002 | 0.0 | 3.48 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.05 Other | | 0.1154 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55973 -409.77193 -409.77193 395.86373 -95.658707 41.313206 1241.9367 -409.77193 0 56000 -409.77792 -409.77792 32.183756 54.958971 33.874496 7.7178012 -409.77792 0 56100 -409.77822 -409.77822 0.5715318 12.836516 -8.3819162 -2.7400043 -409.77822 0 56200 -409.77823 -409.77823 7.2019444 7.901251 3.6617664 10.042816 -409.77823 0 56300 -409.77823 -409.77823 0.65712639 0.18828738 0.22441047 1.5586813 -409.77823 0 56400 -409.77824 -409.77824 -0.19342888 -0.53365963 0.23602716 -0.28265417 -409.77824 0 56500 -409.77824 -409.77824 0.014846882 0.010711472 0.025042398 0.0087867747 -409.77824 0 56600 -409.77824 -409.77824 -0.00556446 0.0058512738 -0.01741782 -0.0051268335 -409.77824 0 56700 -409.77824 -409.77824 -7.4770127e-06 -4.7561987e-06 -9.7995369e-06 -7.8753024e-06 -409.77824 0 56800 -409.77824 -409.77824 -2.619718e-08 -2.177977e-07 -5.4897491e-08 1.9410365e-07 -409.77824 0 56852 -409.77824 -409.77824 1.5465453e-08 2.1142627e-08 1.7092675e-08 8.161058e-09 -409.77824 0 Loop time of 1.38714 on 1 procs for 879 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.771927676 -409.778235373 -409.778235373 Force two-norm initial, final = 1.11905 2.4722e-11 Force max component initial, final = 1.0642 1.81261e-11 Final line search alpha, max atom move = 1 1.81261e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1421 | 1.1421 | 1.1421 | 0.0 | 82.34 Neigh | 0.061871 | 0.061871 | 0.061871 | 0.0 | 4.46 Comm | 0.061188 | 0.061188 | 0.061188 | 0.0 | 4.41 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.07 Other | | 0.1208 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 56852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56852 -409.70037 -409.70037 319.52337 -140.67376 28.211273 1071.0326 -409.70037 0 56900 -409.7049 -409.7049 -13.550827 -59.114849 18.895953 -0.4335849 -409.7049 0 57000 -409.70503 -409.70503 -0.95234949 -2.0673468 2.0020087 -2.7917104 -409.70503 0 57100 -409.70503 -409.70503 0.046360434 0.34712655 -0.8569838 0.64893855 -409.70503 0 57200 -409.70503 -409.70503 -0.00030663879 0.00041467623 0.0014141942 -0.0027487868 -409.70503 0 57300 -409.70503 -409.70503 6.316222e-08 8.6957034e-08 -1.1803518e-09 1.0370998e-07 -409.70503 0 57400 -409.70503 -409.70503 7.8692797e-09 1.9517923e-08 -4.5218228e-08 4.9308145e-08 -409.70503 0 57412 -409.70503 -409.70503 7.0768144e-08 -5.5245966e-08 8.1519804e-08 1.8603059e-07 -409.70503 0 Loop time of 1.02301 on 1 procs for 560 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.700370447 -409.705029477 -409.705029477 Force two-norm initial, final = 0.969769 1.83939e-10 Force max component initial, final = 0.918072 1.59443e-10 Final line search alpha, max atom move = 1 1.59443e-10 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8514 | 0.8514 | 0.8514 | 0.0 | 83.22 Neigh | 0.040145 | 0.040145 | 0.040145 | 0.0 | 3.92 Comm | 0.047381 | 0.047381 | 0.047381 | 0.0 | 4.63 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.06 Other | | 0.08338 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 57412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57412 -409.63869 -409.63869 254.44812 -145.9388 18.819423 890.46373 -409.63869 0 57500 -409.64193 -409.64193 8.8669549 -6.255312 2.6971594 30.159017 -409.64193 0 57600 -409.64194 -409.64194 -0.15558444 1.5515652 -2.2209893 0.20267072 -409.64194 0 57700 -409.64194 -409.64194 -0.59489678 -1.3080799 -1.4147186 0.93810819 -409.64194 0 57800 -409.64194 -409.64194 -0.51122553 -0.56095636 -0.35421001 -0.61851023 -409.64194 0 57900 -409.64194 -409.64194 0.00056607916 0.0032828092 6.5123345e-05 -0.0016496951 -409.64194 0 58000 -409.64194 -409.64194 -5.9490323e-05 0.00015438484 -0.00037592806 4.3072247e-05 -409.64194 0 58100 -409.64194 -409.64194 3.1068599e-06 7.7528945e-06 5.6561693e-08 1.5111235e-06 -409.64194 0 58200 -409.64194 -409.64194 -4.0346846e-10 -1.236588e-09 -1.0140954e-10 1.2759213e-10 -409.64194 0 58226 -409.64194 -409.64194 1.5042774e-09 5.3764564e-09 -1.1606313e-09 2.9700701e-10 -409.64194 0 Loop time of 1.32876 on 1 procs for 814 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.638694163 -409.64194227 -409.64194227 Force two-norm initial, final = 0.810167 5.27743e-12 Force max component initial, final = 0.763505 4.61158e-12 Final line search alpha, max atom move = 1 4.61158e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1383 | 1.1383 | 1.1383 | 0.0 | 85.67 Neigh | 0.03333 | 0.03333 | 0.03333 | 0.0 | 2.51 Comm | 0.043085 | 0.043085 | 0.043085 | 0.0 | 3.24 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.07 Other | | 0.113 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 61 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58226 -409.58706 -409.58706 213.54486 -96.748331 18.665 718.71792 -409.58706 0 58300 -409.5892 -409.5892 -4.461707 -9.2915728 -0.96913179 -3.1244165 -409.5892 0 58400 -409.58922 -409.58922 0.29312606 -0.64048794 1.6101618 -0.090295728 -409.58922 0 58500 -409.58922 -409.58922 -0.040756405 0.20619819 0.5718495 -0.9003169 -409.58922 0 58600 -409.58922 -409.58922 -0.086506585 -0.10616027 -0.21941274 0.066053256 -409.58922 0 58700 -409.58922 -409.58922 -0.05793368 0.045669829 -0.12522906 -0.094241804 -409.58922 0 58800 -409.58922 -409.58922 -0.067013158 -0.055063631 -0.11720978 -0.02876606 -409.58922 0 58900 -409.58922 -409.58922 0.0087850916 0.012339366 -0.024070604 0.038086513 -409.58922 0 59000 -409.58922 -409.58922 -0.0035120209 -0.0004310957 -0.0049479246 -0.0051570423 -409.58922 0 59100 -409.58922 -409.58922 -1.1374065e-06 -5.0581119e-06 6.4571181e-06 -4.8112259e-06 -409.58922 0 59173 -409.58922 -409.58922 -5.7788981e-08 -9.0294055e-08 -8.1259985e-08 -1.8129029e-09 -409.58922 0 Loop time of 2.05563 on 1 procs for 947 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.587060804 -409.589216506 -409.589216506 Force two-norm initial, final = 0.652043 1.2099e-10 Force max component initial, final = 0.616386 7.746e-11 Final line search alpha, max atom move = 1 7.746e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7123 | 1.7123 | 1.7123 | 0.0 | 83.30 Neigh | 0.031885 | 0.031885 | 0.031885 | 0.0 | 1.55 Comm | 0.1012 | 0.1012 | 0.1012 | 0.0 | 4.92 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.05 Other | | 0.209 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59173 -409.54634 -409.54634 179.04133 -31.218295 19.145362 549.19693 -409.54634 0 59200 -409.54755 -409.54755 -2.7922795 14.745012 -8.5881448 -14.533706 -409.54755 0 59300 -409.54763 -409.54763 0.29425218 0.084780396 -0.34810918 1.1460853 -409.54763 0 59400 -409.54763 -409.54763 -0.41457762 -0.59596939 -0.19544432 -0.45231916 -409.54763 0 59500 -409.54763 -409.54763 0.083699224 -0.015978148 0.091355499 0.17572032 -409.54763 0 59600 -409.54763 -409.54763 -0.017030148 -0.0048352908 -0.027774951 -0.018480203 -409.54763 0 59700 -409.54763 -409.54763 -9.1967827e-07 -8.6574521e-06 3.2077922e-06 2.6906251e-06 -409.54763 0 59763 -409.54763 -409.54763 6.1799305e-06 5.296549e-06 2.253045e-06 1.0990198e-05 -409.54763 0 Loop time of 0.721102 on 1 procs for 590 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.546338006 -409.547634327 -409.547634327 Force two-norm initial, final = 0.49566 1.07533e-08 Force max component initial, final = 0.471094 9.42706e-09 Final line search alpha, max atom move = 1 9.42706e-09 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63187 | 0.63187 | 0.63187 | 0.0 | 87.63 Neigh | 0.017887 | 0.017887 | 0.017887 | 0.0 | 2.48 Comm | 0.017522 | 0.017522 | 0.017522 | 0.0 | 2.43 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.08 Other | | 0.05309 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59763 -409.51761 -409.51761 131.8103 7.8378273 13.244381 374.3487 -409.51761 0 59800 -409.51821 -409.51821 -15.67373 30.911121 -10.140739 -67.791571 -409.51821 0 59900 -409.51823 -409.51823 0.070698568 0.17515091 0.070857238 -0.033912444 -409.51823 0 60000 -409.51823 -409.51823 0.24248944 0.30738911 0.16631603 0.25376319 -409.51823 0 60100 -409.51823 -409.51823 0.11499597 0.1682796 0.046779284 0.12992903 -409.51823 0 60200 -409.51823 -409.51823 0.0028107174 0.0022382922 0.0042246566 0.0019692035 -409.51823 0 60300 -409.51823 -409.51823 4.3111905e-07 1.5492866e-07 1.0996791e-06 3.8749428e-08 -409.51823 0 60370 -409.51823 -409.51823 -2.7184847e-08 -3.0135444e-08 -3.0293454e-08 -2.1125642e-08 -409.51823 0 Loop time of 0.76249 on 1 procs for 607 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.517605076 -409.518233087 -409.518233087 Force two-norm initial, final = 0.337996 4.72273e-11 Force max component initial, final = 0.321166 2.59929e-11 Final line search alpha, max atom move = 1 2.59929e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66194 | 0.66194 | 0.66194 | 0.0 | 86.81 Neigh | 0.014683 | 0.014683 | 0.014683 | 0.0 | 1.93 Comm | 0.030558 | 0.030558 | 0.030558 | 0.0 | 4.01 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.08 Other | | 0.05461 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60370 -409.502 -409.502 70.657004 14.472563 1.6105782 195.88787 -409.502 0 60400 -409.50217 -409.50217 -0.093230368 9.7033171 2.7207216 -12.70373 -409.50217 0 60500 -409.50218 -409.50218 0.77745788 1.8320954 0.86360495 -0.36332677 -409.50218 0 60600 -409.50218 -409.50218 0.67839474 0.067825295 -0.030190147 1.9975491 -409.50218 0 60700 -409.50218 -409.50218 0.34470146 -0.31330887 0.57912174 0.76829151 -409.50218 0 60800 -409.50218 -409.50218 -0.004984035 0.0082290967 -0.00082773277 -0.022353469 -409.50218 0 60900 -409.50218 -409.50218 -1.3582531e-05 6.0235274e-05 -0.00016683439 6.5851519e-05 -409.50218 0 61000 -409.50218 -409.50218 -4.5307321e-07 -6.0606561e-06 5.420202e-06 -7.1876553e-07 -409.50218 0 61100 -409.50218 -409.50218 1.4081057e-07 7.1522532e-07 -3.3867101e-07 4.5877409e-08 -409.50218 0 61158 -409.50218 -409.50218 -1.7598418e-08 -8.3010282e-08 -1.2010887e-07 1.503239e-07 -409.50218 0 Loop time of 1.70801 on 1 procs for 788 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.501995984 -409.502180583 -409.502180583 Force two-norm initial, final = 0.177733 1.81465e-10 Force max component initial, final = 0.16808 1.28984e-10 Final line search alpha, max atom move = 1 1.28984e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4812 | 1.4812 | 1.4812 | 0.0 | 86.72 Neigh | 0.036612 | 0.036612 | 0.036612 | 0.0 | 2.14 Comm | 0.037022 | 0.037022 | 0.037022 | 0.0 | 2.17 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.05 Other | | 0.1522 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61158 -409.5004 -409.5004 7.5959795 13.244526 -11.548777 21.09219 -409.5004 0 61200 -409.50041 -409.50041 0.94785063 0.8527462 1.2740806 0.71672512 -409.50041 0 61300 -409.50041 -409.50041 0.7309316 -0.67792497 1.6315965 1.2391233 -409.50041 0 61400 -409.50041 -409.50041 0.13219405 0.22404478 0.12442324 0.048114138 -409.50041 0 61500 -409.50041 -409.50041 0.15672588 0.29320184 -0.15758038 0.33455617 -409.50041 0 61600 -409.50041 -409.50041 -0.0010883732 -0.0011630543 -0.0015783652 -0.00052370008 -409.50041 0 61700 -409.50041 -409.50041 9.1593702e-07 -3.3374852e-06 -1.6038242e-06 7.6891204e-06 -409.50041 0 61800 -409.50041 -409.50041 9.9572197e-09 -1.8813658e-07 2.7224399e-07 -5.4235751e-08 -409.50041 0 61861 -409.50041 -409.50041 -7.7457773e-09 -1.0115606e-08 -2.8784295e-09 -1.0243297e-08 -409.50041 0 Loop time of 1.22832 on 1 procs for 703 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.500403266 -409.500414618 -409.500414618 Force two-norm initial, final = 0.0275729 1.76501e-11 Force max component initial, final = 0.0180992 8.78977e-12 Final line search alpha, max atom move = 1 8.78977e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.079 | 1.079 | 1.079 | 0.0 | 87.84 Neigh | 0.0026071 | 0.0026071 | 0.0026071 | 0.0 | 0.21 Comm | 0.033932 | 0.033932 | 0.033932 | 0.0 | 2.76 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.06 Other | | 0.1118 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61861 -409.51283 -409.51283 -55.285229 9.3849558 -25.089951 -150.15069 -409.51283 0 61900 -409.51295 -409.51295 -11.825997 -17.041707 -16.276767 -2.1595165 -409.51295 0 62000 -409.51295 -409.51295 -0.50063456 -1.6344635 -0.06281333 0.19537316 -409.51295 0 62100 -409.51295 -409.51295 -0.12796609 -0.13549685 -0.14033113 -0.10807029 -409.51295 0 62200 -409.51295 -409.51295 -0.00096490642 -0.00046835534 -0.00086495617 -0.0015614077 -409.51295 0 62300 -409.51295 -409.51295 3.2302257e-08 -4.4885319e-08 1.4541973e-07 -3.6276448e-09 -409.51295 0 62347 -409.51295 -409.51295 1.1299436e-08 2.7661568e-09 1.1031108e-08 2.0101044e-08 -409.51295 0 Loop time of 0.986036 on 1 procs for 486 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.512833522 -409.512949349 -409.512949349 Force two-norm initial, final = 0.138115 2.01672e-11 Force max component initial, final = 0.128845 1.72488e-11 Final line search alpha, max atom move = 1 1.72488e-11 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85575 | 0.85575 | 0.85575 | 0.0 | 86.79 Neigh | 0.010694 | 0.010694 | 0.010694 | 0.0 | 1.08 Comm | 0.013944 | 0.013944 | 0.013944 | 0.0 | 1.41 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.05 Other | | 0.1051 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 62347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62347 -409.53833 -409.53833 -118.23667 4.859592 -38.064564 -321.50505 -409.53833 0 62400 -409.53881 -409.53881 -6.1391994 -7.5757822 3.2463715 -14.088187 -409.53881 0 62500 -409.53882 -409.53882 1.3687931 -0.29863053 2.4199322 1.9850776 -409.53882 0 62600 -409.53882 -409.53882 0.63983543 0.29075884 0.94840949 0.68033797 -409.53882 0 62700 -409.53882 -409.53882 1.8662731 -0.59978277 1.0791028 5.1194991 -409.53882 0 62800 -409.53882 -409.53882 0.047183954 0.054671215 0.052327763 0.034552885 -409.53882 0 62900 -409.53882 -409.53882 -0.0313396 -0.031055564 -0.026472775 -0.036490462 -409.53882 0 63000 -409.53882 -409.53882 0.0028872231 0.0014392342 0.001996756 0.005225679 -409.53882 0 63100 -409.53882 -409.53882 1.9890453e-05 2.0053373e-05 1.9779157e-05 1.9838829e-05 -409.53882 0 63185 -409.53882 -409.53882 1.1842663e-08 1.6673249e-08 6.3386707e-09 1.2516069e-08 -409.53882 0 Loop time of 1.79604 on 1 procs for 838 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.538330714 -409.538823301 -409.538823301 Force two-norm initial, final = 0.292023 2.02248e-11 Force max component initial, final = 0.27587 1.43047e-11 Final line search alpha, max atom move = 1 1.43047e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5204 | 1.5204 | 1.5204 | 0.0 | 84.65 Neigh | 0.053206 | 0.053206 | 0.053206 | 0.0 | 2.96 Comm | 0.069436 | 0.069436 | 0.069436 | 0.0 | 3.87 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.05 Other | | 0.1519 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 63185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63185 -409.57579 -409.57579 -171.41154 24.788389 -45.960205 -493.06281 -409.57579 0 63200 -409.57679 -409.57679 0.51987707 -1.4950595 22.33204 -19.277349 -409.57679 0 63300 -409.57691 -409.57691 -4.6374591 2.2738648 -9.1498518 -7.0363903 -409.57691 0 63400 -409.57691 -409.57691 -0.90991261 0.49658258 -2.851055 -0.37526542 -409.57691 0 63500 -409.57691 -409.57691 -0.38439437 -0.51724445 -0.69240509 0.056466427 -409.57691 0 63600 -409.57691 -409.57691 -0.036558971 -0.035768381 -0.040940488 -0.032968045 -409.57691 0 63700 -409.57691 -409.57691 -9.7079616e-05 -5.7183208e-05 -0.00014389482 -9.0160817e-05 -409.57691 0 63800 -409.57691 -409.57691 -2.4291959e-06 -2.7619887e-06 -5.1496163e-07 -4.0106375e-06 -409.57691 0 63900 -409.57691 -409.57691 -2.4897943e-09 -1.138667e-08 1.8790981e-09 2.0381891e-09 -409.57691 0 64000 -409.57691 -409.57691 3.652459e-09 1.0871253e-09 1.0178428e-10 9.7684674e-09 -409.57691 0 64082 -409.57691 -409.57691 1.5573272e-10 8.8627467e-10 3.0738317e-13 -4.193839e-10 -409.57691 0 Loop time of 1.2509 on 1 procs for 897 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.575792537 -409.576913252 -409.576913252 Force two-norm initial, final = 0.445877 1.35723e-12 Force max component initial, final = 0.423028 7.60226e-13 Final line search alpha, max atom move = 1 7.60226e-13 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1272 | 1.1272 | 1.1272 | 0.0 | 90.11 Neigh | 0.019522 | 0.019522 | 0.019522 | 0.0 | 1.56 Comm | 0.025526 | 0.025526 | 0.025526 | 0.0 | 2.04 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.07 Other | | 0.0776 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 64082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64082 -409.62455 -409.62455 -212.16883 74.531013 -44.902091 -666.13541 -409.62455 0 64100 -409.62633 -409.62633 -6.6230962 -0.08502954 -2.2584158 -17.525843 -409.62633 0 64200 -409.62654 -409.62654 1.3478265 6.3296079 1.0140863 -3.3002149 -409.62654 0 64300 -409.62654 -409.62654 0.40980263 0.44576091 0.37135283 0.41229416 -409.62654 0 64400 -409.62654 -409.62654 0.10309314 0.21712339 0.053228503 0.038927539 -409.62654 0 64500 -409.62654 -409.62654 -0.0012837113 -0.00097499762 -0.00083209797 -0.0020440384 -409.62654 0 64600 -409.62654 -409.62654 -7.0125456e-05 -8.7813847e-05 -5.2387284e-05 -7.0175237e-05 -409.62654 0 64700 -409.62654 -409.62654 1.6633658e-07 1.891304e-07 1.3615469e-07 1.7372466e-07 -409.62654 0 64800 -409.62654 -409.62654 2.9546288e-09 -6.8693676e-10 8.5123717e-09 1.0384514e-09 -409.62654 0 64828 -409.62654 -409.62654 3.0136629e-09 3.9018435e-09 3.4870957e-09 1.6520496e-09 -409.62654 0 Loop time of 0.836637 on 1 procs for 746 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.624554335 -409.62654139 -409.62654139 Force two-norm initial, final = 0.602084 5.26549e-12 Force max component initial, final = 0.571421 3.34605e-12 Final line search alpha, max atom move = 1 3.34605e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73048 | 0.73048 | 0.73048 | 0.0 | 87.31 Neigh | 0.018515 | 0.018515 | 0.018515 | 0.0 | 2.21 Comm | 0.021503 | 0.021503 | 0.021503 | 0.0 | 2.57 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.09 Other | | 0.06526 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 64828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64828 -409.68445 -409.68445 -252.89038 120.76402 -38.889487 -840.54568 -409.68445 0 64900 -409.68752 -409.68752 -7.5844761 -0.56706098 21.910565 -44.096932 -409.68752 0 65000 -409.68756 -409.68756 1.835583 0.40821815 2.2087664 2.8897644 -409.68756 0 65100 -409.68756 -409.68756 2.0853397 1.7550036 2.3518235 2.149192 -409.68756 0 65200 -409.68756 -409.68756 -0.11035797 -0.45764033 0.46331038 -0.33674395 -409.68756 0 65300 -409.68756 -409.68756 -0.0049325195 0.001787601 -0.014116404 -0.0024687561 -409.68756 0 65400 -409.68756 -409.68756 -3.7006151e-06 -7.5954747e-05 2.8406288e-05 3.6446614e-05 -409.68756 0 65500 -409.68756 -409.68756 1.8475346e-06 -3.4395823e-06 5.7491193e-06 3.2330669e-06 -409.68756 0 65505 -409.68756 -409.68756 -8.6173066e-06 -1.2820281e-05 -2.5534617e-06 -1.0478178e-05 -409.68756 0 Loop time of 0.939056 on 1 procs for 677 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.684451518 -409.687561596 -409.687561596 Force two-norm initial, final = 0.759854 1.44141e-08 Force max component initial, final = 0.72088 1.09908e-08 Final line search alpha, max atom move = 1 1.09908e-08 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81705 | 0.81705 | 0.81705 | 0.0 | 87.01 Neigh | 0.038074 | 0.038074 | 0.038074 | 0.0 | 4.05 Comm | 0.021913 | 0.021913 | 0.021913 | 0.0 | 2.33 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.07 Other | | 0.06119 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 65505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65505 -409.75582 -409.75582 -306.63657 125.89182 -37.452131 -1008.3494 -409.75582 0 65600 -409.76029 -409.76029 -14.33445 -36.817953 -9.5350931 3.3496975 -409.76029 0 65700 -409.76031 -409.76031 1.5242377 0.76100822 1.6630167 2.1486881 -409.76031 0 65800 -409.76031 -409.76031 0.75861496 0.52730409 0.87644336 0.87209742 -409.76031 0 65900 -409.76031 -409.76031 -0.020332319 0.021103091 -0.21346472 0.13136467 -409.76031 0 66000 -409.76031 -409.76031 -0.003924101 -0.0035883291 -0.0090783629 0.00089438895 -409.76031 0 66051 -409.76031 -409.76031 0.00040561841 0.00035880527 9.1344127e-05 0.00076670584 -409.76031 0 Loop time of 0.596055 on 1 procs for 546 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 = -409.755820923 -409.760308976 -409.760308976 Force two-norm initial, final = 0.908313 1.55155e-06 Force max component initial, final = 0.864572 6.57466e-07 Final line search alpha, max atom move = 1 6.57466e-07 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49348 | 0.49348 | 0.49348 | 0.0 | 82.79 Neigh | 0.032603 | 0.032603 | 0.032603 | 0.0 | 5.47 Comm | 0.017946 | 0.017946 | 0.017946 | 0.0 | 3.01 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.09 Other | | 0.05137 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 66051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66051 -409.83939 -409.83939 -370.71502 86.646238 -43.433717 -1155.3576 -409.83939 0 66100 -409.84511 -409.84511 14.077364 -120.87486 136.64978 26.457175 -409.84511 0 66200 -409.8454 -409.8454 3.1383349 3.9907803 2.1306856 3.2935388 -409.8454 0 66300 -409.84541 -409.84541 -0.16853465 0.20806089 0.10501645 -0.81868129 -409.84541 0 66400 -409.84541 -409.84541 0.26646357 0.4567823 0.45382215 -0.11121372 -409.84541 0 66500 -409.84541 -409.84541 0.10360097 0.34812675 0.022827986 -0.060151817 -409.84541 0 66600 -409.84541 -409.84541 0.020698303 0.022327973 0.027233047 0.012533888 -409.84541 0 66700 -409.84541 -409.84541 0.021066331 -0.034966918 0.039967764 0.058198147 -409.84541 0 66766 -409.84541 -409.84541 0.00040462706 0.00030211427 0.00039075407 0.00052101284 -409.84541 0 Loop time of 1.03279 on 1 procs for 715 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.839394117 -409.845408383 -409.845408383 Force two-norm initial, final = 1.03661 3.28722e-06 Force max component initial, final = 0.990313 8.49452e-07 Final line search alpha, max atom move = 1 8.49452e-07 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83567 | 0.83567 | 0.83567 | 0.0 | 80.91 Neigh | 0.053949 | 0.053949 | 0.053949 | 0.0 | 5.22 Comm | 0.044406 | 0.044406 | 0.044406 | 0.0 | 4.30 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.07 Other | | 0.09795 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 66766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66766 -409.93552 -409.93552 -419.89079 44.853998 -42.283393 -1262.243 -409.93552 0 66800 -409.94247 -409.94247 -45.970627 -29.970823 -33.898367 -74.04269 -409.94247 0 66900 -409.9429 -409.9429 0.66281224 8.9618334 -5.9055672 -1.0678295 -409.9429 0 67000 -409.94292 -409.94292 0.61718476 1.8393004 -0.24492227 0.25717619 -409.94292 0 67100 -409.94292 -409.94292 0.76335359 1.8701283 -0.82907029 1.2490027 -409.94292 0 67200 -409.94292 -409.94292 0.016923197 -0.55985686 0.44558209 0.16504436 -409.94292 0 67300 -409.94292 -409.94292 0.0057768497 -0.029223424 0.046946926 -0.00039295303 -409.94292 0 67400 -409.94292 -409.94292 -0.0016313916 -0.0012016106 2.1101224e-05 -0.0037136655 -409.94292 0 67500 -409.94292 -409.94292 5.6254922e-06 2.2531797e-06 8.1177852e-06 6.5055118e-06 -409.94292 0 67600 -409.94292 -409.94292 1.2073632e-08 3.3015317e-08 -1.8170832e-08 2.137641e-08 -409.94292 0 67617 -409.94292 -409.94292 -6.5631433e-09 9.4863806e-09 -8.2823323e-09 -2.0893478e-08 -409.94292 0 Loop time of 0.859011 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 = -409.935522596 -409.942916386 -409.942916386 Force two-norm initial, final = 1.13178 2.13044e-11 Force max component initial, final = 1.08153 1.79049e-11 Final line search alpha, max atom move = 1 1.79049e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71929 | 0.71929 | 0.71929 | 0.0 | 83.73 Neigh | 0.040347 | 0.040347 | 0.040347 | 0.0 | 4.70 Comm | 0.025659 | 0.025659 | 0.025659 | 0.0 | 2.99 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.09 Other | | 0.07275 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 90 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67617 -410.04267 -410.04267 -433.51261 27.977912 -17.039111 -1311.4766 -410.04267 0 67700 -410.05089 -410.05089 0.42746675 -3.5411393 3.0519389 1.7716007 -410.05089 0 67800 -410.05093 -410.05093 2.0968394 1.4427362 3.047793 1.7999889 -410.05093 0 67900 -410.05093 -410.05093 0.43893871 0.50336014 0.17430005 0.63915593 -410.05093 0 68000 -410.05093 -410.05093 0.037036665 0.42849527 -0.38148873 0.064103447 -410.05093 0 68100 -410.05093 -410.05093 -0.00011622999 -0.00010232004 -7.9981718e-05 -0.00016638821 -410.05093 0 68200 -410.05093 -410.05093 -4.9258222e-07 3.6598391e-06 -4.8757694e-06 -2.6181641e-07 -410.05093 0 68300 -410.05093 -410.05093 1.5316677e-08 4.4583018e-08 1.9259421e-08 -1.7892407e-08 -410.05093 0 68334 -410.05093 -410.05093 9.9795541e-10 2.5621592e-09 1.9543686e-09 -1.5226616e-09 -410.05093 0 Loop time of 0.853639 on 1 procs for 717 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.042673091 -410.050930782 -410.050930782 Force two-norm initial, final = 1.17739 5.23817e-12 Force max component initial, final = 1.12327 2.19318e-12 Final line search alpha, max atom move = 1 2.19318e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72453 | 0.72453 | 0.72453 | 0.0 | 84.88 Neigh | 0.020773 | 0.020773 | 0.020773 | 0.0 | 2.43 Comm | 0.021252 | 0.021252 | 0.021252 | 0.0 | 2.49 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.08 Other | | 0.08626 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68334 -410.15651 -410.15651 -412.10139 22.476998 33.185014 -1291.9662 -410.15651 0 68400 -410.1648 -410.1648 11.008013 11.695136 11.835162 9.4937405 -410.1648 0 68500 -410.16487 -410.16487 1.9052265 2.216793 0.11053876 3.3883477 -410.16487 0 68600 -410.16487 -410.16487 -0.070307512 -0.12066582 -0.15364716 0.063390441 -410.16487 0 68690 -410.16487 -410.16487 -0.00076103983 -0.0037845355 0.0047875952 -0.0032861792 -410.16487 0 Loop time of 0.76602 on 1 procs for 356 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.156513263 -410.164868649 -410.164868649 Force two-norm initial, final = 1.16322 1.82256e-05 Force max component initial, final = 1.10612 4.09736e-06 Final line search alpha, max atom move = 1 4.09736e-06 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60321 | 0.60321 | 0.60321 | 0.0 | 78.75 Neigh | 0.079118 | 0.079118 | 0.079118 | 0.0 | 10.33 Comm | 0.024223 | 0.024223 | 0.024223 | 0.0 | 3.16 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.05 Other | | 0.05905 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68690 -410.27026 -410.27026 -367.32695 2.3517664 97.694812 -1202.0274 -410.27026 0 68700 -410.27662 -410.27662 -44.738569 -74.277442 178.8375 -238.77577 -410.27662 0 68800 -410.27782 -410.27782 -39.207428 -62.952372 -73.320448 18.650537 -410.27782 0 68900 -410.27788 -410.27788 -0.38373843 -0.84110574 -2.211533 1.9014235 -410.27788 0 69000 -410.27788 -410.27788 1.9288277 0.97251403 3.1732077 1.6407613 -410.27788 0 69100 -410.27788 -410.27788 -0.015194378 -0.024222985 0.22282468 -0.24418483 -410.27788 0 69200 -410.27788 -410.27788 -0.026878164 -0.069333024 0.066116761 -0.077418231 -410.27788 0 69300 -410.27788 -410.27788 -0.068366932 -0.094584737 -0.024716918 -0.085799142 -410.27788 0 69335 -410.27788 -410.27788 0.0076172869 0.0052274731 0.0098327746 0.007791613 -410.27788 0 Loop time of 0.906577 on 1 procs for 645 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.27025893 -410.277877935 -410.277877935 Force two-norm initial, final = 1.08874 1.2546e-05 Force max component initial, final = 1.02875 8.4122e-06 Final line search alpha, max atom move = 1 8.4122e-06 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7319 | 0.7319 | 0.7319 | 0.0 | 80.73 Neigh | 0.058946 | 0.058946 | 0.058946 | 0.0 | 6.50 Comm | 0.033761 | 0.033761 | 0.033761 | 0.0 | 3.72 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.07 Other | | 0.08123 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 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 : 69335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69335 -410.37571 -410.37571 -308.73267 -44.680748 165.70418 -1047.2214 -410.37571 0 69400 -410.38174 -410.38174 21.142102 70.086136 -13.611842 6.9520115 -410.38174 0 69500 -410.38184 -410.38184 1.7491984 0.7850677 4.3247091 0.13781841 -410.38184 0 69600 -410.38185 -410.38185 1.9225457 2.8799974 -1.141038 4.0286777 -410.38185 0 69700 -410.38185 -410.38185 -2.1023376 -1.744997 1.0494308 -5.6114466 -410.38185 0 69800 -410.38185 -410.38185 -0.29680281 -0.89672765 0.085355441 -0.079036233 -410.38185 0 69900 -410.38185 -410.38185 -0.12343594 -0.14690766 -0.16807291 -0.05532726 -410.38185 0 70000 -410.38185 -410.38185 -0.018634389 0.0082677417 -0.055999092 -0.0081718173 -410.38185 0 70058 -410.38185 -410.38185 0.00033561698 -0.010455096 -0.0073406086 0.018802556 -410.38185 0 Loop time of 1.06025 on 1 procs for 723 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.37570572 -410.381846363 -410.381846363 Force two-norm initial, final = 0.960781 2.01413e-05 Force max component initial, final = 0.895987 1.60914e-05 Final line search alpha, max atom move = 1 1.60914e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86089 | 0.86089 | 0.86089 | 0.0 | 81.20 Neigh | 0.033805 | 0.033805 | 0.033805 | 0.0 | 3.19 Comm | 0.02393 | 0.02393 | 0.02393 | 0.0 | 2.26 Output | 0.014348 | 0.014348 | 0.014348 | 0.0 | 1.35 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.07 Other | | 0.1265 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 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 : 70058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70058 -410.46452 -410.46452 -241.48057 -115.74016 229.91799 -838.61955 -410.46452 0 70100 -410.46863 -410.46863 -10.732178 43.202653 -18.06045 -57.338736 -410.46863 0 70200 -410.46871 -410.46871 -2.4198084 -1.7965529 -7.3880869 1.9252145 -410.46871 0 70300 -410.46871 -410.46871 -2.6061011 -1.8476831 -3.552799 -2.4178211 -410.46871 0 70400 -410.46871 -410.46871 -0.26524939 0.50795674 -0.85188446 -0.45182045 -410.46871 0 70500 -410.46871 -410.46871 0.00050316012 0.016441132 -0.0087645718 -0.0061670804 -410.46871 0 70501 -410.46871 -410.46871 -0.00011780088 -0.031189699 0.023501781 0.0073345156 -410.46871 0 Loop time of 1.00522 on 1 procs for 443 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.46451787 -410.468714248 -410.468714248 Force two-norm initial, final = 0.79463 4.13115e-05 Force max component initial, final = 0.717336 2.6673e-05 Final line search alpha, max atom move = 1 2.6673e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75535 | 0.75535 | 0.75535 | 0.0 | 75.14 Neigh | 0.041589 | 0.041589 | 0.041589 | 0.0 | 4.14 Comm | 0.069684 | 0.069684 | 0.069684 | 0.0 | 6.93 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.05 Other | | 0.138 | | | 13.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19762 ave 19762 max 19762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19762 Ave neighs/atom = 170.362 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 : 70501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70501 -410.52979 -410.52979 -168.61992 -198.96553 285.67226 -592.56649 -410.52979 0 70600 -410.53203 -410.53203 -1.698015 -2.3813707 0.2420753 -2.9547495 -410.53203 0 70700 -410.53204 -410.53204 1.7407126 1.7963924 4.1989721 -0.77322677 -410.53204 0 70800 -410.53204 -410.53204 0.76343876 2.0679087 -0.024076826 0.24648435 -410.53204 0 70900 -410.53204 -410.53204 -0.079254197 -0.02475082 -0.035110649 -0.17790112 -410.53204 0 71000 -410.53204 -410.53204 -0.0021744409 0.0050280587 -0.0076138924 -0.0039374892 -410.53204 0 71100 -410.53204 -410.53204 0.00011129966 0.00019369303 4.9157216e-05 9.1048733e-05 -410.53204 0 71200 -410.53204 -410.53204 -1.8386944e-06 -2.5118043e-06 -4.2004228e-06 1.1961438e-06 -410.53204 0 71285 -410.53204 -410.53204 -4.7952794e-09 -7.2215555e-09 1.5640079e-10 -7.3206835e-09 -410.53204 0 Loop time of 1.00344 on 1 procs for 784 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.52978884 -410.532036042 -410.532036042 Force two-norm initial, final = 0.618186 1.44035e-11 Force max component initial, final = 0.506775 6.26194e-12 Final line search alpha, max atom move = 1 6.26194e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84217 | 0.84217 | 0.84217 | 0.0 | 83.93 Neigh | 0.050537 | 0.050537 | 0.050537 | 0.0 | 5.04 Comm | 0.023054 | 0.023054 | 0.023054 | 0.0 | 2.30 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.08 Other | | 0.08675 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19738 ave 19738 max 19738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19738 Ave neighs/atom = 170.155 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 : 71285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71285 -410.56767 -410.56767 -93.702007 -279.10615 329.92022 -331.92009 -410.56767 0 71300 -410.56835 -410.56835 59.483155 73.456388 48.894345 56.098731 -410.56835 0 71400 -410.56847 -410.56847 4.7277478 -7.0680217 4.7169664 16.534299 -410.56847 0 71500 -410.56848 -410.56848 -0.6794576 -2.6899484 -2.7101007 3.3616763 -410.56848 0 71600 -410.56848 -410.56848 -0.010285807 -0.028778646 -0.021281172 0.019202397 -410.56848 0 71700 -410.56848 -410.56848 -1.105215e-05 7.8316613e-05 0.00014480945 -0.00025628251 -410.56848 0 71723 -410.56848 -410.56848 8.2621927e-06 5.1131509e-05 -1.2030108e-05 -1.4314823e-05 -410.56848 0 Loop time of 0.527458 on 1 procs for 438 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.567674403 -410.568480609 -410.568480609 Force two-norm initial, final = 0.479234 1.03924e-07 Force max component initial, final = 0.283829 4.37286e-08 Final line search alpha, max atom move = 0.5 2.18643e-08 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4189 | 0.4189 | 0.4189 | 0.0 | 79.42 Neigh | 0.039381 | 0.039381 | 0.039381 | 0.0 | 7.47 Comm | 0.014343 | 0.014343 | 0.014343 | 0.0 | 2.72 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.08 Other | | 0.05433 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 71723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71723 -410.57846 -410.57846 -24.6534 -344.19443 358.71204 -88.477809 -410.57846 0 71800 -410.57862 -410.57862 -3.5352328 -0.5834427 -2.7293006 -7.2929552 -410.57862 0 71900 -410.57862 -410.57862 -0.6957162 -0.37764037 -1.5249334 -0.18457479 -410.57862 0 72000 -410.57862 -410.57862 -0.98507381 -0.5003385 -2.3541312 -0.10075168 -410.57862 0 72100 -410.57862 -410.57862 -1.4657102 -1.2539258 -2.5915678 -0.55163689 -410.57862 0 72200 -410.57862 -410.57862 0.011914581 -0.10665773 0.031636912 0.11076456 -410.57862 0 72300 -410.57862 -410.57862 0.0089936518 0.010165427 0.0055193526 0.011296176 -410.57862 0 72400 -410.57862 -410.57862 0.00014806223 8.6830818e-05 0.00038339558 -2.6039705e-05 -410.57862 0 72500 -410.57862 -410.57862 1.971516e-08 3.5203978e-07 -1.9929647e-07 -9.3597823e-08 -410.57862 0 72513 -410.57862 -410.57862 -4.1066961e-10 -1.886638e-09 -1.3938199e-08 1.4592828e-08 -410.57862 0 Loop time of 0.968266 on 1 procs for 790 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.578457967 -410.578622202 -410.578622202 Force two-norm initial, final = 0.433291 2.14863e-11 Force max component initial, final = 0.306718 1.2478e-11 Final line search alpha, max atom move = 1 1.2478e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86462 | 0.86462 | 0.86462 | 0.0 | 89.30 Neigh | 0.0071516 | 0.0071516 | 0.0071516 | 0.0 | 0.74 Comm | 0.030338 | 0.030338 | 0.030338 | 0.0 | 3.13 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.07 Other | | 0.0653 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72513 -410.56705 -410.56705 28.298963 3.2425922 -20.112963 101.76726 -410.56705 0 72600 -410.56712 -410.56712 -3.4986046 -3.7579408 -5.8020939 -0.93577922 -410.56712 0 72700 -410.56712 -410.56712 -0.54948654 -0.55775943 0.15046091 -1.2411611 -410.56712 0 72800 -410.56712 -410.56712 -0.32345286 -0.23984544 -0.7449367 0.014423544 -410.56712 0 72900 -410.56712 -410.56712 0.0021331737 0.0018933618 0.0011851046 0.0033210548 -410.56712 0 73000 -410.56712 -410.56712 2.0085478e-05 1.8865484e-05 0.00047885838 -0.00043746743 -410.56712 0 73100 -410.56712 -410.56712 7.1940142e-08 2.4779921e-06 -1.8495683e-06 -4.1260344e-07 -410.56712 0 73197 -410.56712 -410.56712 -1.3700339e-08 -2.819834e-08 -1.7177653e-08 4.2749754e-09 -410.56712 0 Loop time of 0.953311 on 1 procs for 684 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.56704717 -410.567117056 -410.567117056 Force two-norm initial, final = 0.095429 3.16893e-11 Force max component initial, final = 0.0870149 2.41113e-11 Final line search alpha, max atom move = 1 2.41113e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83689 | 0.83689 | 0.83689 | 0.0 | 87.79 Neigh | 0.0092371 | 0.0092371 | 0.0092371 | 0.0 | 0.97 Comm | 0.021472 | 0.021472 | 0.021472 | 0.0 | 2.25 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.08 Other | | 0.08484 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73197 -410.55239 -410.55239 39.440002 -381.12583 361.07509 138.37074 -410.55239 0 73200 -410.55251 -410.55251 5.004649 -52.376248 -16.452362 83.842557 -410.55251 0 73300 -410.55262 -410.55262 -2.5355735 -0.47305767 -7.2972801 0.16361725 -410.55262 0 73400 -410.55262 -410.55262 -0.25594054 0.7350548 -1.3412128 -0.16166364 -410.55262 0 73500 -410.55262 -410.55262 1.2839984 1.2549323 0.76076096 1.8363019 -410.55262 0 73600 -410.55262 -410.55262 0.03633646 0.048234961 0.12494118 -0.064166763 -410.55262 0 73700 -410.55262 -410.55262 -0.0012386549 -0.0055243075 0.00045696617 0.0013513767 -410.55262 0 73800 -410.55262 -410.55262 -1.116475e-05 -3.2207166e-05 5.4365548e-05 -5.5652632e-05 -410.55262 0 73900 -410.55262 -410.55262 -5.6001131e-06 -1.0193778e-05 -3.9924688e-06 -2.6140928e-06 -410.55262 0 74000 -410.55262 -410.55262 2.8189353e-09 -7.7069796e-10 2.0811109e-09 7.1463931e-09 -410.55262 0 74021 -410.55262 -410.55262 4.3817041e-08 2.2085183e-08 5.9942608e-08 4.9423331e-08 -410.55262 0 Loop time of 1.51197 on 1 procs for 824 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.552392909 -410.552619735 -410.552619735 Force two-norm initial, final = 0.466709 6.95905e-11 Force max component initial, final = 0.325884 5.12408e-11 Final line search alpha, max atom move = 1 5.12408e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.291 | 1.291 | 1.291 | 0.0 | 85.39 Neigh | 0.023467 | 0.023467 | 0.023467 | 0.0 | 1.55 Comm | 0.037346 | 0.037346 | 0.037346 | 0.0 | 2.47 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.06 Other | | 0.1591 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74021 -410.52186 -410.52186 75.376841 -392.71538 349.84855 268.99736 -410.52186 0 74100 -410.52241 -410.52241 -0.86168281 1.5623916 -3.0202527 -1.1271873 -410.52241 0 74200 -410.52242 -410.52242 0.99216172 0.42468423 1.9170727 0.63472822 -410.52242 0 74281 -410.52242 -410.52242 -0.041497897 0.010430797 -0.0045685923 -0.1303559 -410.52242 0 Loop time of 0.277646 on 1 procs for 260 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.521856475 -410.522415879 -410.522415879 Force two-norm initial, final = 0.513496 0.000113808 Force max component initial, final = 0.335803 0.000111455 Final line search alpha, max atom move = 1 0.000111455 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23073 | 0.23073 | 0.23073 | 0.0 | 83.10 Neigh | 0.014478 | 0.014478 | 0.014478 | 0.0 | 5.21 Comm | 0.0083938 | 0.0083938 | 0.0083938 | 0.0 | 3.02 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.01 Modify | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.09 Other | | 0.02376 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 Neighbor list builds = 27 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74281 -410.48244 -410.48244 99.82828 -365.3832 320.28791 344.58013 -410.48244 0 74300 -410.48321 -410.48321 -14.980536 -3.2554953 -17.543832 -24.142279 -410.48321 0 74400 -410.48326 -410.48326 -0.10263693 0.58473192 -0.3488201 -0.5438226 -410.48326 0 74500 -410.48326 -410.48326 0.0099831564 0.0049115656 0.014447474 0.01059043 -410.48326 0 74600 -410.48326 -410.48326 0.00014378495 0.0031257565 -0.0011284552 -0.0015659464 -410.48326 0 74700 -410.48326 -410.48326 -9.3543542e-06 -8.9052947e-06 -1.1027851e-05 -8.1299171e-06 -410.48326 0 74800 -410.48326 -410.48326 -8.8404196e-09 -6.120264e-08 9.9135793e-09 2.4767802e-08 -410.48326 0 74807 -410.48326 -410.48326 6.7884784e-08 6.9400767e-08 4.8744334e-08 8.550925e-08 -410.48326 0 Loop time of 0.689651 on 1 procs for 526 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.48244227 -410.483262187 -410.483262187 Force two-norm initial, final = 0.522703 1.03931e-10 Force max component initial, final = 0.312448 7.31138e-11 Final line search alpha, max atom move = 1 7.31138e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59448 | 0.59448 | 0.59448 | 0.0 | 86.20 Neigh | 0.018585 | 0.018585 | 0.018585 | 0.0 | 2.69 Comm | 0.015067 | 0.015067 | 0.015067 | 0.0 | 2.18 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.07 Other | | 0.0609 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19754 ave 19754 max 19754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19754 Ave neighs/atom = 170.293 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 : 74807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74807 -410.44056 -410.44056 124.7919 -282.89483 277.66487 379.60568 -410.44056 0 74900 -410.44146 -410.44146 7.397295 6.7843458 10.676708 4.730831 -410.44146 0 75000 -410.44146 -410.44146 1.3903501 1.2313091 2.6050416 0.33469965 -410.44146 0 75100 -410.44146 -410.44146 1.1161768 1.1148075 2.3810235 -0.14730061 -410.44146 0 75200 -410.44146 -410.44146 0.0088677652 0.027859999 -0.01299471 0.011738007 -410.44146 0 75300 -410.44146 -410.44146 0.0054402279 0.0046216173 0.0046316986 0.0070673677 -410.44146 0 75379 -410.44146 -410.44146 -0.00036365758 0.00020759122 0.0032820389 -0.0045806029 -410.44146 0 Loop time of 1.10838 on 1 procs for 572 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.440562809 -410.441463673 -410.441463673 Force two-norm initial, final = 0.485703 5.03621e-06 Force max component initial, final = 0.324633 3.91691e-06 Final line search alpha, max atom move = 1 3.91691e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96866 | 0.96866 | 0.96866 | 0.0 | 87.39 Neigh | 0.044025 | 0.044025 | 0.044025 | 0.0 | 3.97 Comm | 0.034523 | 0.034523 | 0.034523 | 0.0 | 3.11 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.05 Other | | 0.06048 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 75379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75379 -410.40132 -410.40132 153.17595 -148.63596 227.37189 380.7919 -410.40132 0 75400 -410.40206 -410.40206 -10.653017 -6.6797546 -12.161178 -13.118118 -410.40206 0 75500 -410.40214 -410.40214 -1.4694483 -1.0708581 -0.46405033 -2.8734365 -410.40214 0 75600 -410.40214 -410.40214 -0.70879091 0.27476979 -0.44926972 -1.9518728 -410.40214 0 75700 -410.40214 -410.40214 -0.25061666 -0.086683165 -0.56284341 -0.1023234 -410.40214 0 75800 -410.40214 -410.40214 0.01477352 -0.067425708 0.094682604 0.017063662 -410.40214 0 75900 -410.40214 -410.40214 0.040345392 0.02326828 -0.0092664396 0.10703434 -410.40214 0 76000 -410.40214 -410.40214 0.0001207899 0.00065841259 -9.4151035e-05 -0.00020189186 -410.40214 0 76100 -410.40214 -410.40214 -1.6571322e-05 -0.00020082475 -2.6132523e-05 0.0001772433 -410.40214 0 76200 -410.40214 -410.40214 5.1483392e-07 4.3153218e-07 3.9671888e-07 7.1625069e-07 -410.40214 0 76239 -410.40214 -410.40214 -3.5511402e-11 -6.0363786e-09 8.3815832e-11 5.8460285e-09 -410.40214 0 Loop time of 0.951083 on 1 procs for 860 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.401322709 -410.402138767 -410.402138767 Force two-norm initial, final = 0.417354 9.20057e-12 Force max component initial, final = 0.325677 5.16397e-12 Final line search alpha, max atom move = 1 5.16397e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81883 | 0.81883 | 0.81883 | 0.0 | 86.09 Neigh | 0.021684 | 0.021684 | 0.021684 | 0.0 | 2.28 Comm | 0.024784 | 0.024784 | 0.024784 | 0.0 | 2.61 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.08 Other | | 0.08479 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 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 : 76239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76239 -410.36848 -410.36848 170.03273 -8.1722348 171.7213 346.54913 -410.36848 0 76300 -410.36908 -410.36908 -4.5714933 -5.5768016 -6.3990756 -1.7386026 -410.36908 0 76400 -410.36909 -410.36909 -0.40352847 -0.69407789 0.11532769 -0.6318352 -410.36909 0 76500 -410.36909 -410.36909 0.0091782079 0.0097773527 0.021652595 -0.003895324 -410.36909 0 76600 -410.36909 -410.36909 0.049054092 0.046157976 0.05052548 0.050478821 -410.36909 0 76700 -410.36909 -410.36909 1.4610545e-05 1.9939192e-05 1.5672806e-06 2.2325164e-05 -410.36909 0 76702 -410.36909 -410.36909 1.8884323e-05 -0.00046911083 9.8849224e-05 0.00042691458 -410.36909 0 Loop time of 0.478859 on 1 procs for 463 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.36848205 -410.369092303 -410.369092303 Force two-norm initial, final = 0.34604 5.75346e-07 Force max component initial, final = 0.296424 4.01323e-07 Final line search alpha, max atom move = 1 4.01323e-07 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40871 | 0.40871 | 0.40871 | 0.0 | 85.35 Neigh | 0.013791 | 0.013791 | 0.013791 | 0.0 | 2.88 Comm | 0.01404 | 0.01404 | 0.01404 | 0.0 | 2.93 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.09 Other | | 0.04182 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 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 : 76702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76702 -410.34487 -410.34487 152.28594 75.348611 109.94332 271.56589 -410.34487 0 76800 -410.3452 -410.3452 -6.8031196 5.2344278 -14.67806 -10.965726 -410.3452 0 76900 -410.3452 -410.3452 -0.031432325 -0.00099701266 -0.074372551 -0.018927412 -410.3452 0 77000 -410.3452 -410.3452 -0.069631425 -0.14841054 0.00031230272 -0.06079604 -410.3452 0 77051 -410.3452 -410.3452 0.0022342404 -0.00039752216 0.0013648189 0.0057354244 -410.3452 0 Loop time of 0.607321 on 1 procs for 349 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.344867691 -410.34520353 -410.34520353 Force two-norm initial, final = 0.268739 1.20317e-05 Force max component initial, final = 0.232316 4.90653e-06 Final line search alpha, max atom move = 1 4.90653e-06 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50158 | 0.50158 | 0.50158 | 0.0 | 82.59 Neigh | 0.020801 | 0.020801 | 0.020801 | 0.0 | 3.42 Comm | 0.010872 | 0.010872 | 0.010872 | 0.0 | 1.79 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.05 Other | | 0.07371 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77051 -410.33254 -410.33254 89.389503 68.709184 41.092127 158.3672 -410.33254 0 77100 -410.33263 -410.33263 -0.78512843 -0.92448328 -0.61968959 -0.81121242 -410.33263 0 77200 -410.33264 -410.33264 -1.3830574 -0.88269506 -1.7038609 -1.5626161 -410.33264 0 77300 -410.33264 -410.33264 -0.011265784 -0.016546302 -0.058382141 0.041131092 -410.33264 0 77400 -410.33264 -410.33264 -0.00048309398 -0.0030499355 0.0018917211 -0.00029106762 -410.33264 0 77500 -410.33264 -410.33264 2.7788583e-07 3.3331602e-07 1.8622118e-07 3.1412031e-07 -410.33264 0 77564 -410.33264 -410.33264 -1.0739204e-08 -9.0018805e-09 -1.1350324e-08 -1.1865407e-08 -410.33264 0 Loop time of 1.0448 on 1 procs for 513 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.332542789 -410.332635377 -410.332635377 Force two-norm initial, final = 0.155745 1.81841e-11 Force max component initial, final = 0.135494 1.01517e-11 Final line search alpha, max atom move = 1 1.01517e-11 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87738 | 0.87738 | 0.87738 | 0.0 | 83.98 Neigh | 0.011463 | 0.011463 | 0.011463 | 0.0 | 1.10 Comm | 0.054016 | 0.054016 | 0.054016 | 0.0 | 5.17 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.05 Other | | 0.1013 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 77564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77564 -410.33222 -410.33222 -1.7173878 4.4465908 -31.381696 21.782942 -410.33222 0 77600 -410.33224 -410.33224 -2.0753713 -1.6771559 -1.951792 -2.597166 -410.33224 0 77700 -410.33224 -410.33224 -0.073127102 -1.0710077 1.5390923 -0.68746594 -410.33224 0 77800 -410.33224 -410.33224 0.60830419 0.70252636 0.23082539 0.89156082 -410.33224 0 77900 -410.33224 -410.33224 0.052783582 0.16494661 0.066536091 -0.073131955 -410.33224 0 78000 -410.33224 -410.33224 -0.004107645 -0.0051849722 -0.0024533075 -0.0046846552 -410.33224 0 78008 -410.33224 -410.33224 -0.0016488906 -0.0025852734 -0.0016011595 -0.00076023877 -410.33224 0 Loop time of 0.552293 on 1 procs for 444 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.332222489 -410.332237516 -410.332237516 Force two-norm initial, final = 0.0374772 2.68839e-06 Force max component initial, final = 0.0268509 2.21201e-06 Final line search alpha, max atom move = 1 2.21201e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45267 | 0.45267 | 0.45267 | 0.0 | 81.96 Neigh | 0.0048022 | 0.0048022 | 0.0048022 | 0.0 | 0.87 Comm | 0.032073 | 0.032073 | 0.032073 | 0.0 | 5.81 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.08 Other | | 0.06223 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78008 -410.34289 -410.34289 -86.579964 -40.00049 -100.37412 -119.36529 -410.34289 0 78100 -410.34304 -410.34304 8.2770493 9.6373856 7.141729 8.0520332 -410.34304 0 78200 -410.34304 -410.34304 1.3699643 0.43950345 2.0056644 1.664725 -410.34304 0 78300 -410.34304 -410.34304 -0.11449207 0.81475453 -0.64189617 -0.51633456 -410.34304 0 78400 -410.34304 -410.34304 0.031728213 0.024260568 0.027271927 0.043652145 -410.34304 0 78500 -410.34304 -410.34304 -0.0046501169 -0.00017068625 -0.0057179597 -0.0080617047 -410.34304 0 78600 -410.34304 -410.34304 3.0050272e-05 2.2051286e-05 1.9985444e-05 4.8114084e-05 -410.34304 0 78700 -410.34304 -410.34304 -4.20342e-07 -1.582721e-07 -3.7385003e-07 -7.2890387e-07 -410.34304 0 78792 -410.34304 -410.34304 -3.3475439e-08 -2.496582e-08 -8.1085794e-08 5.6252967e-09 -410.34304 0 Loop time of 1.08945 on 1 procs for 784 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.342889853 -410.343043663 -410.343043663 Force two-norm initial, final = 0.148287 8.13106e-11 Force max component initial, final = 0.102132 6.93753e-11 Final line search alpha, max atom move = 1 6.93753e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95449 | 0.95449 | 0.95449 | 0.0 | 87.61 Neigh | 0.017255 | 0.017255 | 0.017255 | 0.0 | 1.58 Comm | 0.022257 | 0.022257 | 0.022257 | 0.0 | 2.04 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.07 Other | | 0.09456 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 78792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78792 -410.36264 -410.36264 -141.61308 -10.185252 -161.96041 -252.69359 -410.36264 0 78800 -410.36297 -410.36297 2.2384827 42.876216 -26.201336 -9.9594319 -410.36297 0 78900 -410.36308 -410.36308 3.8807592 -0.6031233 7.9477514 4.2976495 -410.36308 0 79000 -410.36308 -410.36308 -0.1967358 -1.4494433 1.2883579 -0.42912202 -410.36308 0 79100 -410.36308 -410.36308 -0.038946404 0.1034087 -0.59487496 0.37462705 -410.36308 0 79200 -410.36308 -410.36308 0.092614389 -0.024343336 0.25786496 0.044321547 -410.36308 0 79300 -410.36308 -410.36308 0.00033634293 -0.00036821004 -0.00019200592 0.0015692448 -410.36308 0 79400 -410.36308 -410.36308 0.00084225694 0.00061380953 0.00065460117 0.0012583601 -410.36308 0 79500 -410.36308 -410.36308 -2.5270904e-07 -3.8605018e-06 -2.9387681e-06 6.0411429e-06 -410.36308 0 79600 -410.36308 -410.36308 -1.3679734e-08 3.4244299e-08 -1.1506093e-08 -6.3777409e-08 -410.36308 0 79621 -410.36308 -410.36308 -7.7098195e-10 -3.1230942e-09 -1.8729772e-09 2.6831256e-09 -410.36308 0 Loop time of 1.13788 on 1 procs for 829 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.362639386 -410.363084321 -410.363084321 Force two-norm initial, final = 0.27138 6.7924e-12 Force max component initial, final = 0.216196 2.67165e-12 Final line search alpha, max atom move = 1 2.67165e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0068 | 1.0068 | 1.0068 | 0.0 | 88.48 Neigh | 0.01968 | 0.01968 | 0.01968 | 0.0 | 1.73 Comm | 0.023747 | 0.023747 | 0.023747 | 0.0 | 2.09 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.07 Other | | 0.08675 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 79621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79621 -410.38961 -410.38961 -169.54128 80.065708 -217.79277 -370.89679 -410.38961 0 79700 -410.3904 -410.3904 4.3804559 2.6443193 -0.1762151 10.673264 -410.3904 0 79800 -410.39041 -410.39041 -0.039407165 1.1555362 -0.012725643 -1.261032 -410.39041 0 79900 -410.39041 -410.39041 0.14813947 0.024964786 0.14779863 0.27165499 -410.39041 0 80000 -410.39041 -410.39041 -0.00099889553 0.0027968552 -0.0019773129 -0.0038162288 -410.39041 0 80100 -410.39041 -410.39041 -0.00011184487 -7.805944e-05 -0.00014712731 -0.00011034784 -410.39041 0 80200 -410.39041 -410.39041 -4.3613226e-06 -3.1810668e-06 -2.9365838e-06 -6.9663173e-06 -410.39041 0 80252 -410.39041 -410.39041 -1.5544705e-09 9.7620345e-09 -1.8047297e-08 3.621851e-09 -410.39041 0 Loop time of 1.00978 on 1 procs for 631 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.389605581 -410.3904074 -410.3904074 Force two-norm initial, final = 0.390337 2.141e-11 Force max component initial, final = 0.317291 1.54377e-11 Final line search alpha, max atom move = 1 1.54377e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87499 | 0.87499 | 0.87499 | 0.0 | 86.65 Neigh | 0.028352 | 0.028352 | 0.028352 | 0.0 | 2.81 Comm | 0.019299 | 0.019299 | 0.019299 | 0.0 | 1.91 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.06 Other | | 0.08646 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 80252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80252 -410.42169 -410.42169 -180.56666 183.62961 -269.78062 -455.54896 -410.42169 0 80300 -410.42273 -410.42273 -48.477636 -55.954718 -99.339098 9.8609097 -410.42273 0 80400 -410.4228 -410.4228 -8.7186027 7.8197409 -25.541676 -8.4338729 -410.4228 0 80500 -410.4228 -410.4228 -0.31262871 -0.35459624 -0.61950955 0.036219673 -410.4228 0 80600 -410.4228 -410.4228 -0.22740991 -0.34870685 -0.23357988 -0.09994299 -410.4228 0 80700 -410.4228 -410.4228 -0.02289824 -0.0075182322 0.0061639617 -0.067340449 -410.4228 0 80800 -410.4228 -410.4228 -0.00041120891 -0.0017378462 0.00046415756 4.0061854e-05 -410.4228 0 80900 -410.4228 -410.4228 -3.7408361e-07 -1.7010612e-06 2.6941101e-06 -2.1152998e-06 -410.4228 0 81000 -410.4228 -410.4228 -9.1942823e-08 1.7878193e-07 -3.0526878e-07 -1.4934162e-07 -410.4228 0 81062 -410.4228 -410.4228 -3.080069e-09 -1.6562692e-09 -2.9794266e-09 -4.6045111e-09 -410.4228 0 Loop time of 1.1806 on 1 procs for 810 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.421692888 -410.42280052 -410.42280052 Force two-norm initial, final = 0.495165 5.16167e-12 Force max component initial, final = 0.389654 3.9388e-12 Final line search alpha, max atom move = 1 3.9388e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0202 | 1.0202 | 1.0202 | 0.0 | 86.42 Neigh | 0.047843 | 0.047843 | 0.047843 | 0.0 | 4.05 Comm | 0.024567 | 0.024567 | 0.024567 | 0.0 | 2.08 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.07 Other | | 0.08698 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 81062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81062 -410.45545 -410.45545 -175.15987 266.74048 -316.20812 -476.01196 -410.45545 0 81100 -410.45657 -410.45657 10.322003 -7.8244286 17.487245 21.303192 -410.45657 0 81200 -410.45663 -410.45663 -0.77869823 -3.6820464 9.3632383 -8.0172866 -410.45663 0 81300 -410.45663 -410.45663 -0.057975785 -0.42325502 0.22875727 0.020570386 -410.45663 0 81400 -410.45663 -410.45663 -0.14004461 -0.60370955 0.15957665 0.023999074 -410.45663 0 81500 -410.45663 -410.45663 0.013930312 0.015672585 0.0086743351 0.017444016 -410.45663 0 81600 -410.45663 -410.45663 -2.6996085e-06 1.2190822e-05 -2.2631539e-05 2.3418914e-06 -410.45663 0 81668 -410.45663 -410.45663 -5.7910171e-07 -6.2841102e-07 -6.5189752e-07 -4.5699659e-07 -410.45663 0 Loop time of 1.00717 on 1 procs for 606 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.455448826 -410.456628651 -410.456628651 Force two-norm initial, final = 0.553443 1.02358e-09 Force max component initial, final = 0.407094 5.57518e-10 Final line search alpha, max atom move = 1 5.57518e-10 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86237 | 0.86237 | 0.86237 | 0.0 | 85.62 Neigh | 0.047534 | 0.047534 | 0.047534 | 0.0 | 4.72 Comm | 0.019164 | 0.019164 | 0.019164 | 0.0 | 1.90 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.06 Other | | 0.0774 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 81668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81668 -410.48518 -410.48518 -144.14845 324.5137 -351.77219 -405.18686 -410.48518 0 81700 -410.48598 -410.48598 -24.538323 -20.461787 -29.039918 -24.113265 -410.48598 0 81800 -410.48607 -410.48607 -1.0978854 -7.4046813 0.65424595 3.4567793 -410.48607 0 81900 -410.48608 -410.48608 -0.20650858 -0.32981705 -0.62897387 0.33926519 -410.48608 0 82000 -410.48608 -410.48608 -0.053968669 0.010799879 -0.073468651 -0.099237236 -410.48608 0 82100 -410.48608 -410.48608 4.8198994e-05 0.00087511985 -0.0007561396 2.5616728e-05 -410.48608 0 82200 -410.48608 -410.48608 1.4902621e-08 -1.8584797e-07 4.8649618e-08 1.8190621e-07 -410.48608 0 82236 -410.48608 -410.48608 -5.3250934e-08 -1.7393112e-07 4.55911e-08 -3.1412785e-08 -410.48608 0 Loop time of 1.27155 on 1 procs for 568 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.48518374 -410.486077125 -410.486077125 Force two-norm initial, final = 0.546395 1.8931e-10 Force max component initial, final = 0.346471 1.4866e-10 Final line search alpha, max atom move = 1 1.4866e-10 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0063 | 1.0063 | 1.0063 | 0.0 | 79.14 Neigh | 0.066082 | 0.066082 | 0.066082 | 0.0 | 5.20 Comm | 0.047602 | 0.047602 | 0.047602 | 0.0 | 3.74 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.05 Other | | 0.1508 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 82236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82236 -410.50331 -410.50331 -80.128201 362.8185 -370.22363 -232.97947 -410.50331 0 82300 -410.50369 -410.50369 4.4065157 5.5103057 5.0449113 2.66433 -410.50369 0 82400 -410.5037 -410.5037 2.8716756 3.1891741 0.12841706 5.2974357 -410.5037 0 82500 -410.5037 -410.5037 0.34839532 5.1888155 -1.6621595 -2.48147 -410.5037 0 82600 -410.5037 -410.5037 0.16079116 0.12758124 0.19461689 0.16017534 -410.5037 0 82700 -410.5037 -410.5037 -0.0028644103 -0.0022917653 -0.0030042234 -0.0032972421 -410.5037 0 82800 -410.5037 -410.5037 -3.0101876e-06 3.9565651e-06 2.3367912e-05 -3.635504e-05 -410.5037 0 82900 -410.5037 -410.5037 -2.6251017e-07 -5.9332682e-07 -2.9896644e-07 1.0476275e-07 -410.5037 0 82983 -410.5037 -410.5037 -1.9756196e-07 -3.3202657e-07 -1.0902681e-07 -1.5163251e-07 -410.5037 0 Loop time of 1.24808 on 1 procs for 747 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.503310421 -410.503701024 -410.503701024 Force two-norm initial, final = 0.490002 3.2798e-10 Force max component initial, final = 0.316535 2.8376e-10 Final line search alpha, max atom move = 1 2.8376e-10 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0884 | 1.0884 | 1.0884 | 0.0 | 87.20 Neigh | 0.010498 | 0.010498 | 0.010498 | 0.0 | 0.84 Comm | 0.034756 | 0.034756 | 0.034756 | 0.0 | 2.78 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.06 Other | | 0.1135 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82983 -410.50196 -410.50196 12.971101 374.66564 -366.92699 31.174656 -410.50196 0 83000 -410.5021 -410.5021 -1.6910733 -2.0621658 -8.2606749 5.2496209 -410.5021 0 83100 -410.50211 -410.50211 0.17414753 0.95742795 0.0030567146 -0.43804207 -410.50211 0 83200 -410.50211 -410.50211 -0.06540256 -0.026002086 -0.037281654 -0.13292394 -410.50211 0 83300 -410.50211 -410.50211 -0.093992088 -0.38026045 0.25877796 -0.16049378 -410.50211 0 83400 -410.50211 -410.50211 0.0046168504 0.0047064988 0.0050854678 0.0040585847 -410.50211 0 83500 -410.50211 -410.50211 -1.8498629e-05 -2.497557e-05 -2.9703777e-05 -8.1653951e-07 -410.50211 0 83600 -410.50211 -410.50211 1.1655014e-07 1.1766771e-07 7.5411822e-08 1.5657089e-07 -410.50211 0 83617 -410.50211 -410.50211 -5.8666632e-08 -4.1146472e-08 -2.1756359e-07 8.2710171e-08 -410.50211 0 Loop time of 0.883418 on 1 procs for 634 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.501962976 -410.502107395 -410.502107395 Force two-norm initial, final = 0.449787 2.19619e-10 Force max component initial, final = 0.320311 1.86061e-10 Final line search alpha, max atom move = 1 1.86061e-10 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7152 | 0.7152 | 0.7152 | 0.0 | 80.96 Neigh | 0.022679 | 0.022679 | 0.022679 | 0.0 | 2.57 Comm | 0.058432 | 0.058432 | 0.058432 | 0.0 | 6.61 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.07 Other | | 0.08636 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 83617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83617 -410.47547 -410.47547 124.64808 353.71586 -340.02423 360.25262 -410.47547 0 83700 -410.4762 -410.4762 11.645457 16.286671 15.14822 3.501481 -410.4762 0 83800 -410.47621 -410.47621 0.89436517 4.0569123 0.4596361 -1.8334529 -410.47621 0 83900 -410.47621 -410.47621 0.26698149 -1.0564589 1.1841868 0.67321655 -410.47621 0 84000 -410.47621 -410.47621 -0.0096467395 0.08145656 -0.026303086 -0.084093692 -410.47621 0 84100 -410.47621 -410.47621 -0.0061622436 -0.00683182 -0.0055344167 -0.0061204941 -410.47621 0 84200 -410.47621 -410.47621 -0.0001730145 -0.00034991366 -0.00020802035 3.8890495e-05 -410.47621 0 84300 -410.47621 -410.47621 -2.3549088e-07 -1.5049333e-05 -4.1027707e-06 1.8445631e-05 -410.47621 0 84400 -410.47621 -410.47621 2.5842715e-09 -9.982031e-09 7.2482021e-09 1.0486643e-08 -410.47621 0 84409 -410.47621 -410.47621 -7.9983618e-09 -9.8490183e-09 -2.6115692e-09 -1.1534498e-08 -410.47621 0 Loop time of 1.0294 on 1 procs for 792 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.475466101 -410.476212968 -410.476212968 Force two-norm initial, final = 0.529583 1.96772e-11 Force max component initial, final = 0.307992 9.86029e-12 Final line search alpha, max atom move = 1 9.86029e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87596 | 0.87596 | 0.87596 | 0.0 | 85.09 Neigh | 0.025973 | 0.025973 | 0.025973 | 0.0 | 2.52 Comm | 0.024515 | 0.024515 | 0.024515 | 0.0 | 2.38 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.08 Other | | 0.102 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84409 -410.42265 -410.42265 237.27034 299.44128 -292.54765 704.91741 -410.42265 0 84500 -410.42508 -410.42508 -6.4730305 -16.840556 6.0130671 -8.5916024 -410.42508 0 84600 -410.42509 -410.42509 0.50286537 0.37836886 1.2721587 -0.14193147 -410.42509 0 84700 -410.4251 -410.4251 0.035568183 0.038035167 0.034268372 0.034401011 -410.4251 0 84800 -410.4251 -410.4251 -0.0002498128 0.0022886071 0.0045645262 -0.0076025717 -410.4251 0 84900 -410.4251 -410.4251 -5.8013091e-06 -4.4290514e-06 -4.6361236e-06 -8.3387523e-06 -410.4251 0 85000 -410.4251 -410.4251 3.9365395e-09 1.6272961e-09 -4.1470271e-09 1.432935e-08 -410.4251 0 85002 -410.4251 -410.4251 1.3969209e-08 1.1748453e-08 4.1390927e-08 -1.1231751e-08 -410.4251 0 Loop time of 1.01456 on 1 procs for 593 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.422650106 -410.425095279 -410.425095279 Force two-norm initial, final = 0.726396 4.08011e-11 Force max component initial, final = 0.602718 3.54069e-11 Final line search alpha, max atom move = 1 3.54069e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84766 | 0.84766 | 0.84766 | 0.0 | 83.55 Neigh | 0.020259 | 0.020259 | 0.020259 | 0.0 | 2.00 Comm | 0.018116 | 0.018116 | 0.018116 | 0.0 | 1.79 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.06 Other | | 0.1278 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85002 -410.34733 -410.34733 327.78706 216.63559 -231.92865 998.65422 -410.34733 0 85100 -410.35202 -410.35202 17.696586 34.675776 -9.1206802 27.534662 -410.35202 0 85200 -410.35207 -410.35207 -0.39198679 -1.8648404 0.89114034 -0.20226031 -410.35207 0 85300 -410.35207 -410.35207 0.021092073 0.32198579 -0.15569215 -0.10301741 -410.35207 0 85400 -410.35207 -410.35207 -0.003607158 0.0028840197 0.004815537 -0.018521031 -410.35207 0 85500 -410.35207 -410.35207 -1.3059883e-07 -6.1728194e-08 -1.8083177e-07 -1.4923652e-07 -410.35207 0 85600 -410.35207 -410.35207 3.0584521e-09 1.4034758e-09 6.2396949e-09 1.5321855e-09 -410.35207 0 85668 -410.35207 -410.35207 3.3243259e-10 -1.5189021e-09 2.6778199e-09 -1.6162007e-10 -410.35207 0 Loop time of 1.27114 on 1 procs for 666 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.347332244 -410.352065959 -410.352065959 Force two-norm initial, final = 0.9372 3.10549e-12 Force max component initial, final = 0.854036 2.29113e-12 Final line search alpha, max atom move = 1 2.29113e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0215 | 1.0215 | 1.0215 | 0.0 | 80.36 Neigh | 0.04671 | 0.04671 | 0.04671 | 0.0 | 3.67 Comm | 0.03573 | 0.03573 | 0.03573 | 0.0 | 2.81 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.06 Other | | 0.1664 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 61 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85668 -410.25611 -410.25611 380.27719 116.27843 -167.06372 1191.6169 -410.25611 0 85700 -410.26248 -410.26248 -3.9951395 -7.9309653 -6.8389692 2.784516 -410.26248 0 85800 -410.26279 -410.26279 -10.143551 4.4796716 0.985329 -35.895652 -410.26279 0 85900 -410.2628 -410.2628 -0.36851193 -2.1738329 1.3261009 -0.25780381 -410.2628 0 86000 -410.2628 -410.2628 -0.52746944 0.16626199 -0.27926718 -1.4694031 -410.2628 0 86100 -410.2628 -410.2628 -0.22463993 -0.045574391 -0.49024336 -0.13810203 -410.2628 0 86200 -410.2628 -410.2628 -0.00099535848 -0.00092326777 -0.00089596596 -0.0011668417 -410.2628 0 86300 -410.2628 -410.2628 -0.00059471615 -0.001572299 0.0010759703 -0.0012878198 -410.2628 0 86400 -410.2628 -410.2628 3.54545e-07 1.14727e-06 1.218895e-06 -1.3025299e-06 -410.2628 0 86500 -410.2628 -410.2628 6.0996037e-09 9.4714962e-09 8.32679e-09 5.0052485e-10 -410.2628 0 86559 -410.2628 -410.2628 2.9545429e-09 -9.3865705e-10 2.4923032e-09 7.3099825e-09 -410.2628 0 Loop time of 1.54622 on 1 procs for 891 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.256110236 -410.26279651 -410.26279651 Force two-norm initial, final = 1.08763 7.72169e-12 Force max component initial, final = 1.01933 6.25147e-12 Final line search alpha, max atom move = 1 6.25147e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.327 | 1.327 | 1.327 | 0.0 | 85.82 Neigh | 0.066911 | 0.066911 | 0.066911 | 0.0 | 4.33 Comm | 0.043311 | 0.043311 | 0.043311 | 0.0 | 2.80 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.07 Other | | 0.1078 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86559 -410.1556 -410.1556 403.09118 20.884058 -104.2547 1292.6442 -410.1556 0 86600 -410.1631 -410.1631 -307.01439 -115.77084 -358.00967 -447.26267 -410.1631 0 86700 -410.16345 -410.16345 5.9444965 7.5646091 -1.5268689 11.795749 -410.16345 0 86800 -410.16345 -410.16345 -0.63594227 0.57707621 -1.0378343 -1.4470687 -410.16345 0 86900 -410.16345 -410.16345 -1.0058036 -1.6258224 -2.4462818 1.0546932 -410.16345 0 87000 -410.16345 -410.16345 -0.12787027 -0.17909498 -0.047604824 -0.15691102 -410.16345 0 87100 -410.16345 -410.16345 -0.020686725 -0.025897551 -0.031452254 -0.0047103686 -410.16345 0 87200 -410.16345 -410.16345 -0.00031919741 -0.0013262688 0.001246068 -0.00087739144 -410.16345 0 87300 -410.16345 -410.16345 1.0770143e-06 3.0050539e-06 -4.5350366e-06 4.7610256e-06 -410.16345 0 87325 -410.16345 -410.16345 2.9514791e-07 3.0298746e-07 2.8344213e-07 2.9901415e-07 -410.16345 0 Loop time of 1.3352 on 1 procs for 766 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.155598058 -410.163451103 -410.163451103 Force two-norm initial, final = 1.17146 4.87512e-10 Force max component initial, final = 1.10608 2.59394e-10 Final line search alpha, max atom move = 1 2.59394e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1411 | 1.1411 | 1.1411 | 0.0 | 85.46 Neigh | 0.043814 | 0.043814 | 0.043814 | 0.0 | 3.28 Comm | 0.038938 | 0.038938 | 0.038938 | 0.0 | 2.92 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.06 Other | | 0.1104 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 87325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87325 -410.05189 -410.05189 420.29701 -41.578738 -45.625642 1348.0954 -410.05189 0 87400 -410.06019 -410.06019 18.163255 46.07341 1.5329696 6.8833845 -410.06019 0 87500 -410.06026 -410.06026 0.19097324 0.52312065 -0.19143202 0.24123109 -410.06026 0 87600 -410.06026 -410.06026 1.0011709 0.53571823 1.4483219 1.0194726 -410.06026 0 87700 -410.06026 -410.06026 0.0014179652 -0.0053331159 -0.0091693518 0.018756363 -410.06026 0 87800 -410.06026 -410.06026 -3.0918243e-05 -4.2002192e-05 -1.7924816e-05 -3.2827722e-05 -410.06026 0 87892 -410.06026 -410.06026 -3.2021413e-08 -2.5091922e-07 -3.1882896e-07 4.7368393e-07 -410.06026 0 Loop time of 0.970663 on 1 procs for 567 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.051887911 -410.060260673 -410.060260673 Force two-norm initial, final = 1.21969 5.70095e-10 Force max component initial, final = 1.1539 4.05362e-10 Final line search alpha, max atom move = 1 4.05362e-10 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75433 | 0.75433 | 0.75433 | 0.0 | 77.71 Neigh | 0.091923 | 0.091923 | 0.091923 | 0.0 | 9.47 Comm | 0.020357 | 0.020357 | 0.020357 | 0.0 | 2.10 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.06 Other | | 0.1033 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 87892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87892 -409.95104 -409.95104 437.02668 -65.220688 3.5935247 1372.7072 -409.95104 0 87900 -409.95743 -409.95743 484.80447 80.27655 798.72093 575.41593 -409.95743 0 88000 -409.95935 -409.95935 -1.6588081 -1.8367478 3.8313365 -6.9710131 -409.95935 0 88100 -409.95936 -409.95936 2.3887147 4.4098365 0.1604363 2.5958714 -409.95936 0 88200 -409.95936 -409.95936 1.080164 0.44220377 2.5509599 0.24732823 -409.95936 0 88300 -409.95936 -409.95936 0.21702068 0.20235768 0.44838712 0.00031723636 -409.95936 0 88400 -409.95936 -409.95936 0.17022107 0.2637572 0.21451142 0.032394595 -409.95936 0 88500 -409.95936 -409.95936 0.28700024 0.35412625 0.54590732 -0.039032861 -409.95936 0 88600 -409.95936 -409.95936 -0.23232519 -0.23845089 -0.2488671 -0.20965758 -409.95936 0 88700 -409.95936 -409.95936 -2.8410598e-05 0.00042861966 -0.002005208 0.0014913565 -409.95936 0 88717 -409.95936 -409.95936 0.00060247756 -0.00092229599 4.7881663e-05 0.002681847 -409.95936 0 Loop time of 1.7082 on 1 procs for 825 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.951041962 -409.959364624 -409.959364624 Force two-norm initial, final = 1.23945 3.41393e-06 Force max component initial, final = 1.17537 2.2959e-06 Final line search alpha, max atom move = 1 2.2959e-06 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4244 | 1.4244 | 1.4244 | 0.0 | 83.38 Neigh | 0.074484 | 0.074484 | 0.074484 | 0.0 | 4.36 Comm | 0.040829 | 0.040829 | 0.040829 | 0.0 | 2.39 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.05 Other | | 0.1674 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 88717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88717 -409.85816 -409.85816 432.01491 -76.583113 32.205677 1340.4222 -409.85816 0 88800 -409.86557 -409.86557 -8.1213202 -20.06854 -7.1649308 2.8695106 -409.86557 0 88900 -409.86574 -409.86574 1.0032474 1.744127 0.54790258 0.71771261 -409.86574 0 89000 -409.86574 -409.86574 1.328115 -0.50218483 3.7556604 0.73086946 -409.86574 0 89100 -409.86574 -409.86574 -0.11225263 -1.2260968 -0.027260915 0.91659988 -409.86574 0 89200 -409.86574 -409.86574 0.027420648 -0.12310528 -0.034040999 0.23940822 -409.86574 0 89300 -409.86574 -409.86574 -0.00046537601 -0.00034319711 -0.00017408471 -0.0008788462 -409.86574 0 89400 -409.86574 -409.86574 2.0736752e-05 4.1010383e-05 -2.2717922e-05 4.3917795e-05 -409.86574 0 89500 -409.86574 -409.86574 -1.0239982e-07 -8.9352473e-08 -1.2773595e-07 -9.0111026e-08 -409.86574 0 89600 -409.86574 -409.86574 2.7389049e-09 3.1200988e-09 2.773197e-09 2.3234188e-09 -409.86574 0 89662 -409.86574 -409.86574 -2.6453601e-09 -8.8118177e-10 -3.2475849e-10 -6.73014e-09 -409.86574 0 Loop time of 1.74936 on 1 procs for 945 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.858160345 -409.865743658 -409.865743658 Force two-norm initial, final = 1.20798 6.02955e-12 Force max component initial, final = 1.14815 5.7639e-12 Final line search alpha, max atom move = 1 5.7639e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4279 | 1.4279 | 1.4279 | 0.0 | 81.62 Neigh | 0.066364 | 0.066364 | 0.066364 | 0.0 | 3.79 Comm | 0.057133 | 0.057133 | 0.057133 | 0.0 | 3.27 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.06 Other | | 0.1968 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 89662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89662 -409.77586 -409.77586 387.17912 -105.17725 35.022194 1231.6924 -409.77586 0 89700 -409.78184 -409.78184 -6.2635692 -2.9308774 -1.6012495 -14.258581 -409.78184 0 89800 -409.78207 -409.78207 -2.6981527 -2.6562642 -1.9761813 -3.4620127 -409.78207 0 89900 -409.78207 -409.78207 -1.7531518 0.23865109 -2.5095139 -2.9885925 -409.78207 0 90000 -409.78207 -409.78207 -0.21593778 -0.025995845 -0.23942111 -0.38239639 -409.78207 0 90100 -409.78208 -409.78208 -0.28271227 -0.6216008 0.65556826 -0.88210429 -409.78208 0 90200 -409.78208 -409.78208 -0.015423054 -0.010012878 -0.0083590954 -0.027897189 -409.78208 0 90300 -409.78208 -409.78208 -0.0014179142 -4.1839049e-05 -0.014527899 0.010315996 -409.78208 0 90400 -409.78208 -409.78208 -0.00011657742 -0.00020339906 -0.00016822638 2.1893172e-05 -409.78208 0 90500 -409.78208 -409.78208 2.5243115e-08 1.8520508e-07 1.6072404e-07 -2.7019978e-07 -409.78208 0 90531 -409.78208 -409.78208 -2.2135429e-08 -2.2034277e-08 -1.5450962e-08 -2.8921048e-08 -409.78208 0 Loop time of 1.73378 on 1 procs for 869 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.775859065 -409.782075206 -409.782075206 Force two-norm initial, final = 1.1104 4.05798e-11 Force max component initial, final = 1.0554 2.47785e-11 Final line search alpha, max atom move = 1 2.47785e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5025 | 1.5025 | 1.5025 | 0.0 | 86.66 Neigh | 0.071339 | 0.071339 | 0.071339 | 0.0 | 4.11 Comm | 0.046206 | 0.046206 | 0.046206 | 0.0 | 2.67 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.05 Other | | 0.1128 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 65 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90531 -409.70432 -409.70432 316.19513 -142.17863 23.456832 1067.3072 -409.70432 0 90600 -409.70885 -409.70885 6.3938476 6.6908949 10.710238 1.7804099 -409.70885 0 90700 -409.70895 -409.70895 0.82832639 1.6495433 0.27944338 0.5559925 -409.70895 0 90800 -409.70895 -409.70895 0.16019056 0.23449194 -0.46293982 0.70901956 -409.70895 0 90900 -409.70895 -409.70895 -0.0016238411 -0.022545701 -0.053636713 0.071310891 -409.70895 0 91000 -409.70895 -409.70895 0.00010506701 0.00015967211 0.00015915356 -3.6246309e-06 -409.70895 0 91100 -409.70895 -409.70895 -1.0722196e-06 -5.6090455e-06 2.7425431e-06 -3.5015652e-07 -409.70895 0 91200 -409.70895 -409.70895 2.656821e-09 2.1225032e-09 5.083679e-09 7.6428088e-10 -409.70895 0 91217 -409.70895 -409.70895 2.0747096e-10 2.7586124e-09 2.2371254e-09 -4.3733248e-09 -409.70895 0 Loop time of 0.95067 on 1 procs for 686 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.704317185 -409.708946458 -409.708946458 Force two-norm initial, final = 0.96636 6.23852e-12 Force max component initial, final = 0.914855 3.7482e-12 Final line search alpha, max atom move = 1 3.7482e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79088 | 0.79088 | 0.79088 | 0.0 | 83.19 Neigh | 0.028615 | 0.028615 | 0.028615 | 0.0 | 3.01 Comm | 0.020281 | 0.020281 | 0.020281 | 0.0 | 2.13 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.08 Other | | 0.11 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91217 -409.64301 -409.64301 253.27826 -144.24715 14.871487 889.21044 -409.64301 0 91300 -409.64623 -409.64623 10.10166 25.699175 -1.3297455 5.935552 -409.64623 0 91400 -409.64624 -409.64624 1.9094399 0.45300343 1.3740804 3.9012359 -409.64624 0 91500 -409.64624 -409.64624 0.93305964 2.7925827 0.91081545 -0.90421923 -409.64624 0 91600 -409.64624 -409.64624 -0.0078117733 -0.039071193 -0.36272756 0.37836344 -409.64624 0 91700 -409.64624 -409.64624 0.0012136345 0.011881844 0.0010288296 -0.0092697701 -409.64624 0 91800 -409.64624 -409.64624 0.00079466229 -0.0041817964 0.0022888748 0.0042769086 -409.64624 0 91900 -409.64624 -409.64624 1.5899884e-05 0.00037872702 -0.00012044563 -0.00021058174 -409.64624 0 92000 -409.64624 -409.64624 -3.2127279e-08 -1.1894488e-07 1.3048257e-07 -1.0791953e-07 -409.64624 0 92098 -409.64624 -409.64624 3.4414418e-10 3.3452605e-09 -2.669721e-09 3.56893e-10 -409.64624 0 Loop time of 1.02409 on 1 procs for 881 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.6430105 -409.646244523 -409.646244523 Force two-norm initial, final = 0.808498 5.29689e-12 Force max component initial, final = 0.762411 2.86928e-12 Final line search alpha, max atom move = 1 2.86928e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89597 | 0.89597 | 0.89597 | 0.0 | 87.49 Neigh | 0.021893 | 0.021893 | 0.021893 | 0.0 | 2.14 Comm | 0.026016 | 0.026016 | 0.026016 | 0.0 | 2.54 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.08 Other | | 0.07921 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 92098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92098 -409.59202 -409.59202 211.42683 -97.292142 14.776717 716.79592 -409.59202 0 92100 -409.59218 -409.59218 21.782181 75.165647 75.857668 -85.676772 -409.59218 0 92200 -409.59415 -409.59415 0.21620223 -5.3336278 -1.4353413 7.4175758 -409.59415 0 92300 -409.59416 -409.59416 -1.0586489 -2.4105094 0.95943556 -1.7248728 -409.59416 0 92400 -409.59416 -409.59416 -0.6442765 -0.87371556 -0.010705988 -1.048408 -409.59416 0 92500 -409.59416 -409.59416 0.69607942 1.0853209 0.64592065 0.35699667 -409.59416 0 92599 -409.59416 -409.59416 0.0008813504 0.0047023853 -0.0063638323 0.0043054983 -409.59416 0 Loop time of 0.616536 on 1 procs for 501 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.592021674 -409.594158049 -409.594158049 Force two-norm initial, final = 0.65002 9.59522e-06 Force max component initial, final = 0.614724 5.45855e-06 Final line search alpha, max atom move = 1 5.45855e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52718 | 0.52718 | 0.52718 | 0.0 | 85.51 Neigh | 0.017902 | 0.017902 | 0.017902 | 0.0 | 2.90 Comm | 0.014834 | 0.014834 | 0.014834 | 0.0 | 2.41 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.08 Other | | 0.05605 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 92599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92599 -409.55203 -409.55203 176.38269 -33.705085 16.449729 546.40343 -409.55203 0 92600 -409.5521 -409.5521 -169.41599 -227.01505 -203.83766 -77.395243 -409.5521 0 92700 -409.55331 -409.55331 -12.626632 -20.625403 -11.24708 -6.0074119 -409.55331 0 92800 -409.55331 -409.55331 0.37692021 0.82151116 -0.17777693 0.48702642 -409.55331 0 92900 -409.55331 -409.55331 0.49483355 -0.16784649 1.2222231 0.43012401 -409.55331 0 93000 -409.55331 -409.55331 0.042775279 0.093843037 -0.071410952 0.10589375 -409.55331 0 93100 -409.55331 -409.55331 0.027926808 0.030606245 0.029142776 0.024031404 -409.55331 0 93200 -409.55331 -409.55331 0.00027522044 -0.00015893373 0.00023405659 0.00075053847 -409.55331 0 93300 -409.55331 -409.55331 4.7121397e-05 3.2537959e-06 -8.7158891e-05 0.00022526929 -409.55331 0 93400 -409.55331 -409.55331 -2.1029376e-08 -1.3473357e-08 -3.5320981e-08 -1.4293791e-08 -409.55331 0 93484 -409.55331 -409.55331 1.0504666e-08 -3.2786519e-09 1.436341e-08 2.0429241e-08 -409.55331 0 Loop time of 1.46113 on 1 procs for 885 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.552032696 -409.553308669 -409.553308669 Force two-norm initial, final = 0.492948 2.35871e-11 Force max component initial, final = 0.468687 1.75231e-11 Final line search alpha, max atom move = 1 1.75231e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.148 | 1.148 | 1.148 | 0.0 | 78.57 Neigh | 0.083322 | 0.083322 | 0.083322 | 0.0 | 5.70 Comm | 0.078968 | 0.078968 | 0.078968 | 0.0 | 5.40 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.06 Other | | 0.1497 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93484 -409.52398 -409.52398 129.92752 5.9154698 12.556414 371.31067 -409.52398 0 93500 -409.52453 -409.52453 13.702264 25.189078 1.8824651 14.03525 -409.52453 0 93600 -409.5246 -409.5246 -3.0809906 -3.5306225 -2.3188348 -3.3935146 -409.5246 0 93700 -409.5246 -409.5246 -0.019896712 -0.34162669 0.076910026 0.20502653 -409.5246 0 93800 -409.5246 -409.5246 0.0040551963 0.0019053266 0.0043192915 0.0059409707 -409.5246 0 93900 -409.5246 -409.5246 2.2469773e-05 2.2502089e-05 2.231541e-05 2.2591821e-05 -409.5246 0 93969 -409.5246 -409.5246 1.1458987e-09 1.4712621e-09 -4.4139724e-09 6.3804065e-09 -409.5246 0 Loop time of 0.727211 on 1 procs for 485 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.523984377 -409.524597928 -409.524597928 Force two-norm initial, final = 0.335037 1.3922e-11 Force max component initial, final = 0.318551 5.4738e-12 Final line search alpha, max atom move = 1 5.4738e-12 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60394 | 0.60394 | 0.60394 | 0.0 | 83.05 Neigh | 0.011675 | 0.011675 | 0.011675 | 0.0 | 1.61 Comm | 0.027373 | 0.027373 | 0.027373 | 0.0 | 3.76 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.07 Other | | 0.08361 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 93969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93969 -409.50895 -409.50895 69.966448 14.790881 2.2606392 192.84782 -409.50895 0 94000 -409.50912 -409.50912 3.3493574 1.2141485 5.0675981 3.7663255 -409.50912 0 94100 -409.50913 -409.50913 -0.70815766 -0.30588549 -1.5092231 -0.30936444 -409.50913 0 94200 -409.50913 -409.50913 -0.56126977 -0.93838741 -0.80674715 0.061325233 -409.50913 0 94300 -409.50913 -409.50913 -0.53695739 -0.39012502 -0.37909592 -0.84165123 -409.50913 0 94400 -409.50913 -409.50913 -0.0020967201 -0.0015312071 0.028474305 -0.033233258 -409.50913 0 94500 -409.50913 -409.50913 0.0048428166 0.0069638997 0.014691293 -0.0071267428 -409.50913 0 94600 -409.50913 -409.50913 0.00033892186 0.00032038108 0.00049532966 0.00020105484 -409.50913 0 94700 -409.50913 -409.50913 2.5306488e-07 4.4376588e-07 4.1573564e-07 -1.0030689e-07 -409.50913 0 94745 -409.50913 -409.50913 -2.187291e-09 -2.8914112e-09 -4.0394492e-09 3.6898737e-10 -409.50913 0 Loop time of 1.86968 on 1 procs for 776 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.50894883 -409.509126699 -409.509126699 Force two-norm initial, final = 0.174943 1.12829e-11 Force max component initial, final = 0.165466 3.46616e-12 Final line search alpha, max atom move = 1 3.46616e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5984 | 1.5984 | 1.5984 | 0.0 | 85.49 Neigh | 0.045947 | 0.045947 | 0.045947 | 0.0 | 2.46 Comm | 0.051392 | 0.051392 | 0.051392 | 0.0 | 2.75 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.05 Other | | 0.1729 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 94745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94745 -409.50776 -409.50776 6.3662251 13.474427 -11.558578 17.182827 -409.50776 0 94800 -409.50777 -409.50777 -2.1531713 -1.6449161 -3.01922 -1.7953779 -409.50777 0 94900 -409.50777 -409.50777 -0.15073828 -0.090911678 -0.26903631 -0.092266863 -409.50777 0 95000 -409.50777 -409.50777 -0.17690236 -0.20779829 -0.3448936 0.02198482 -409.50777 0 95100 -409.50777 -409.50777 0.015296093 0.015132738 0.015668786 0.015086756 -409.50777 0 95132 -409.50777 -409.50777 0.0040335964 -0.017213593 0.046889234 -0.017574852 -409.50777 0 Loop time of 0.814003 on 1 procs for 387 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.507760636 -409.507771379 -409.507771379 Force two-norm initial, final = 0.0253707 4.72931e-05 Force max component initial, final = 0.0147441 4.02351e-05 Final line search alpha, max atom move = 1 4.02351e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7329 | 0.7329 | 0.7329 | 0.0 | 90.04 Neigh | 0.0016506 | 0.0016506 | 0.0016506 | 0.0 | 0.20 Comm | 0.026358 | 0.026358 | 0.026358 | 0.0 | 3.24 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.06 Other | | 0.05254 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95132 -409.52039 -409.52039 -57.08617 9.1676051 -25.611828 -154.81429 -409.52039 0 95200 -409.52051 -409.52051 -5.0837557 -0.69140895 -11.254835 -3.305023 -409.52051 0 95300 -409.52051 -409.52051 -0.24328002 0.1820963 -0.29100653 -0.62092984 -409.52051 0 95400 -409.52051 -409.52051 -0.099954438 -0.18250208 -0.1171544 -0.00020683163 -409.52051 0 95500 -409.52051 -409.52051 -0.00045284291 0.023661153 -0.024412091 -0.00060759045 -409.52051 0 95600 -409.52051 -409.52051 -4.8300428e-05 -3.536121e-05 -6.1507833e-05 -4.8032241e-05 -409.52051 0 95700 -409.52051 -409.52051 -8.5882082e-09 -1.166509e-09 1.0014097e-08 -3.4612213e-08 -409.52051 0 95778 -409.52051 -409.52051 4.5890504e-09 7.3630254e-09 -3.219272e-10 6.726053e-09 -409.52051 0 Loop time of 1.3775 on 1 procs for 646 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.520385975 -409.520507372 -409.520507372 Force two-norm initial, final = 0.142225 9.08194e-12 Force max component initial, final = 0.132843 6.31762e-12 Final line search alpha, max atom move = 1 6.31762e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1879 | 1.1879 | 1.1879 | 0.0 | 86.24 Neigh | 0.02371 | 0.02371 | 0.02371 | 0.0 | 1.72 Comm | 0.031036 | 0.031036 | 0.031036 | 0.0 | 2.25 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.05 Other | | 0.134 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 95778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95778 -409.54589 -409.54589 -118.55889 6.9387964 -36.931336 -325.68413 -409.54589 0 95800 -409.54635 -409.54635 -10.260791 -8.3014384 -22.99432 0.51338712 -409.54635 0 95900 -409.54639 -409.54639 -1.2704993 3.7835266 -1.2575231 -6.3375015 -409.54639 0 96000 -409.54639 -409.54639 0.0047111582 -0.018603383 0.036216658 -0.0034798001 -409.54639 0 96100 -409.54639 -409.54639 -0.00024672638 -0.0047704166 0.0097354313 -0.0057051938 -409.54639 0 96200 -409.54639 -409.54639 7.6555452e-09 7.8450576e-08 6.3972874e-08 -1.1945681e-07 -409.54639 0 96241 -409.54639 -409.54639 2.7832017e-07 2.887025e-07 2.4286532e-07 3.0339268e-07 -409.54639 0 Loop time of 0.580167 on 1 procs for 463 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.54588859 -409.546389398 -409.546389398 Force two-norm initial, final = 0.295535 4.16005e-10 Force max component initial, final = 0.279447 2.6032e-10 Final line search alpha, max atom move = 1 2.6032e-10 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47797 | 0.47797 | 0.47797 | 0.0 | 82.38 Neigh | 0.030979 | 0.030979 | 0.030979 | 0.0 | 5.34 Comm | 0.015216 | 0.015216 | 0.015216 | 0.0 | 2.62 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.08 Other | | 0.05543 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 96241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96241 -409.58321 -409.58321 -169.38797 29.833111 -41.732755 -496.26428 -409.58321 0 96300 -409.58433 -409.58433 1.1820609 11.908199 -26.85541 18.493394 -409.58433 0 96400 -409.58434 -409.58434 -0.11268391 -0.41210434 -0.087976233 0.16202883 -409.58434 0 96500 -409.58434 -409.58434 0.10854424 -0.19980196 0.29528085 0.23015382 -409.58434 0 96600 -409.58434 -409.58434 0.0053950191 -0.068522206 0.083858799 0.00084846464 -409.58434 0 96700 -409.58434 -409.58434 0.00324045 0.00017875767 0.046251125 -0.036708533 -409.58434 0 96800 -409.58434 -409.58434 7.548528e-05 8.5092033e-05 0.00018061618 -3.9252379e-05 -409.58434 0 96900 -409.58434 -409.58434 6.1294399e-05 8.5700128e-05 3.736694e-05 6.0816129e-05 -409.58434 0 96998 -409.58434 -409.58434 -2.0873173e-08 -7.8383109e-07 7.9840027e-07 -7.7188702e-08 -409.58434 0 Loop time of 1.54874 on 1 procs for 757 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.583213228 -409.584340559 -409.584340559 Force two-norm initial, final = 0.448456 9.70478e-10 Force max component initial, final = 0.425761 6.84879e-10 Final line search alpha, max atom move = 1 6.84879e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3118 | 1.3118 | 1.3118 | 0.0 | 84.70 Neigh | 0.018146 | 0.018146 | 0.018146 | 0.0 | 1.17 Comm | 0.06781 | 0.06781 | 0.06781 | 0.0 | 4.38 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.05 Other | | 0.15 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96998 -409.63181 -409.63181 -209.85866 78.631791 -38.92047 -669.28731 -409.63181 0 97000 -409.63194 -409.63194 -62.095497 -105.6858 -107.17552 26.574826 -409.63194 0 97100 -409.6338 -409.6338 5.8103907 6.0728494 7.0704037 4.2879189 -409.6338 0 97200 -409.6338 -409.6338 -0.87083928 -2.3271299 0.72887111 -1.0142591 -409.6338 0 97300 -409.6338 -409.6338 -0.1101806 0.66794152 -0.13645864 -0.86202467 -409.6338 0 97400 -409.6338 -409.6338 -0.0033145819 -0.10459199 -0.13788896 0.23253721 -409.6338 0 97454 -409.6338 -409.6338 -0.0037305645 -0.0067494907 -0.001321044 -0.0031211588 -409.6338 0 Loop time of 0.717419 on 1 procs for 456 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.631805534 -409.63380127 -409.63380127 Force two-norm initial, final = 0.604731 6.55736e-06 Force max component initial, final = 0.574107 5.7879e-06 Final line search alpha, max atom move = 1 5.7879e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56071 | 0.56071 | 0.56071 | 0.0 | 78.16 Neigh | 0.067571 | 0.067571 | 0.067571 | 0.0 | 9.42 Comm | 0.031244 | 0.031244 | 0.031244 | 0.0 | 4.36 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.08 Other | | 0.05724 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97454 -409.69166 -409.69166 -252.39542 120.62759 -33.559224 -844.25463 -409.69166 0 97500 -409.69462 -409.69462 17.781589 21.918933 30.180508 1.2453266 -409.69462 0 97600 -409.69478 -409.69478 0.057852298 7.9457821 -6.0873802 -1.684845 -409.69478 0 97700 -409.69479 -409.69479 -0.73158188 -0.032762033 -0.53589479 -1.6260888 -409.69479 0 97800 -409.69479 -409.69479 -0.046384933 -0.22295634 0.17289303 -0.08909149 -409.69479 0 97900 -409.69479 -409.69479 0.019038814 0.0098568163 0.021780612 0.025479013 -409.69479 0 98000 -409.69479 -409.69479 0.00013561762 0.00022138351 6.8814035e-05 0.00011665532 -409.69479 0 98046 -409.69479 -409.69479 4.0687745e-07 1.3759358e-06 1.370172e-06 -1.5254754e-06 -409.69479 0 Loop time of 0.88785 on 1 procs for 592 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.691658847 -409.694787068 -409.694787068 Force two-norm initial, final = 0.762728 3.23388e-09 Force max component initial, final = 0.72404 1.30839e-09 Final line search alpha, max atom move = 1 1.30839e-09 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67575 | 0.67575 | 0.67575 | 0.0 | 76.11 Neigh | 0.096573 | 0.096573 | 0.096573 | 0.0 | 10.88 Comm | 0.038528 | 0.038528 | 0.038528 | 0.0 | 4.34 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.08 Other | | 0.07613 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98046 -409.76323 -409.76323 -307.18194 123.52356 -33.664771 -1011.4046 -409.76323 0 98100 -409.76758 -409.76758 -57.091138 -71.461651 -78.393605 -21.418159 -409.76758 0 98200 -409.76774 -409.76774 -0.02254242 1.3899571 -0.49828726 -0.95929706 -409.76774 0 98300 -409.76774 -409.76774 -0.21189191 0.60158618 -0.11564404 -1.1216179 -409.76774 0 98400 -409.76774 -409.76774 -0.00070904557 0.00011577796 -0.0020882785 -0.00015463617 -409.76774 0 98500 -409.76774 -409.76774 -0.00016005724 -0.00016576973 -8.1976374e-05 -0.00023242563 -409.76774 0 98600 -409.76774 -409.76774 -6.8188483e-09 -1.1565739e-08 2.5710142e-09 -1.146182e-08 -409.76774 0 98660 -409.76774 -409.76774 -1.0616445e-08 -1.1176658e-08 -2.4029835e-08 3.3571585e-09 -409.76774 0 Loop time of 1.10927 on 1 procs for 614 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.763228316 -409.7677369 -409.7677369 Force two-norm initial, final = 0.910535 2.5225e-11 Force max component initial, final = 0.867167 2.05972e-11 Final line search alpha, max atom move = 1 2.05972e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91436 | 0.91436 | 0.91436 | 0.0 | 82.43 Neigh | 0.076076 | 0.076076 | 0.076076 | 0.0 | 6.86 Comm | 0.022694 | 0.022694 | 0.022694 | 0.0 | 2.05 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.06 Other | | 0.09533 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 98660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98660 -409.84714 -409.84714 -368.09209 89.602352 -39.496696 -1154.3819 -409.84714 0 98700 -409.85284 -409.85284 81.369707 116.68803 53.589133 73.831956 -409.85284 0 98800 -409.85313 -409.85313 0.98065779 1.9728128 0.095902975 0.87325755 -409.85313 0 98900 -409.85314 -409.85314 -0.93663734 0.31531907 -0.96614399 -2.1590871 -409.85314 0 99000 -409.85314 -409.85314 -0.08909856 0.051905391 -0.11097291 -0.20822816 -409.85314 0 99100 -409.85314 -409.85314 -0.00013414798 -0.0052685048 0.005388212 -0.00052215115 -409.85314 0 99200 -409.85314 -409.85314 3.901415e-07 2.5473566e-05 -6.3761108e-05 3.9457966e-05 -409.85314 0 99300 -409.85314 -409.85314 8.1706823e-08 -4.2327945e-07 1.8220667e-07 4.8619325e-07 -409.85314 0 99378 -409.85314 -409.85314 1.6884753e-08 4.3407429e-08 -3.2279646e-09 1.0474793e-08 -409.85314 0 Loop time of 0.971088 on 1 procs for 718 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.847135866 -409.853136011 -409.853136011 Force two-norm initial, final = 1.03574 3.88441e-11 Force max component initial, final = 0.989447 3.71858e-11 Final line search alpha, max atom move = 1 3.71858e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82544 | 0.82544 | 0.82544 | 0.0 | 85.00 Neigh | 0.047517 | 0.047517 | 0.047517 | 0.0 | 4.89 Comm | 0.024756 | 0.024756 | 0.024756 | 0.0 | 2.55 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.08 Other | | 0.07248 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99378 -409.94337 -409.94337 -413.5293 53.140112 -38.65007 -1255.078 -409.94337 0 99400 -409.94997 -409.94997 47.251268 51.379713 56.461648 33.912443 -409.94997 0 99500 -409.95068 -409.95068 2.745514 1.5941047 4.427423 2.2150143 -409.95068 0 99600 -409.95068 -409.95068 0.1170476 1.384341 -1.9707893 0.93759117 -409.95068 0 99700 -409.95068 -409.95068 0.06775847 0.041831313 0.080141601 0.081302497 -409.95068 0 99800 -409.95068 -409.95068 -0.0014399041 0.00059027823 0.0024635164 -0.0073735068 -409.95068 0 99900 -409.95068 -409.95068 -9.266581e-05 -4.6162448e-05 -6.6731207e-05 -0.00016510378 -409.95068 0 100000 -409.95068 -409.95068 1.1599483e-07 5.8208437e-07 -1.1298003e-07 -1.2111983e-07 -409.95068 0 100100 -409.95068 -409.95068 -7.3744578e-09 -5.5441432e-09 -1.434752e-08 -2.2317097e-09 -409.95068 0 100187 -409.95068 -409.95068 -2.5035603e-09 -2.8973479e-09 -3.9434777e-09 -6.6985519e-10 -409.95068 0 Loop time of 1.10601 on 1 procs for 809 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.943370039 -409.950684076 -409.950684076 Force two-norm initial, final = 1.12559 5.76549e-12 Force max component initial, final = 1.07537 3.37758e-12 Final line search alpha, max atom move = 1 3.37758e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89997 | 0.89997 | 0.89997 | 0.0 | 81.37 Neigh | 0.069976 | 0.069976 | 0.069976 | 0.0 | 6.33 Comm | 0.027993 | 0.027993 | 0.027993 | 0.0 | 2.53 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.08 Other | | 0.107 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100187 -410.05007 -410.05007 -426.91691 34.199181 -16.585641 -1298.3643 -410.05007 0 100200 -410.05686 -410.05686 -21.502255 170.26767 163.15281 -397.92725 -410.05686 0 100300 -410.05817 -410.05817 5.0967049 7.2110025 4.3982214 3.6808907 -410.05817 0 100400 -410.05818 -410.05818 0.44889939 1.0040878 0.57960235 -0.23699199 -410.05818 0 100500 -410.05818 -410.05818 0.32129455 0.84053069 0.29460098 -0.17124803 -410.05818 0 100600 -410.05818 -410.05818 0.047011008 0.077759783 -0.015007964 0.078281205 -410.05818 0 100643 -410.05818 -410.05818 -0.0045276168 0.0034439208 -0.0047744946 -0.012252277 -410.05818 0 Loop time of 0.836728 on 1 procs for 456 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.050066174 -410.058182724 -410.058182724 Force two-norm initial, final = 1.16599 1.38919e-05 Force max component initial, final = 1.11202 1.04957e-05 Final line search alpha, max atom move = 1 1.04957e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66209 | 0.66209 | 0.66209 | 0.0 | 79.13 Neigh | 0.049667 | 0.049667 | 0.049667 | 0.0 | 5.94 Comm | 0.044821 | 0.044821 | 0.044821 | 0.0 | 5.36 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.06 Other | | 0.07954 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 100643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100643 -410.16276 -410.16276 -407.60632 23.310745 29.039303 -1275.169 -410.16276 0 100700 -410.17068 -410.17068 -2.7365294 37.881773 38.623308 -84.714669 -410.17068 0 100800 -410.17093 -410.17093 -5.2295451 -0.35905509 -4.8101134 -10.519467 -410.17093 0 100900 -410.17094 -410.17094 -1.5585909 -0.836153 -2.6902411 -1.1493788 -410.17094 0 101000 -410.17094 -410.17094 -0.0092714625 -0.0043133347 -0.012230454 -0.011270599 -410.17094 0 101100 -410.17094 -410.17094 -0.00021004815 -0.00018492898 -0.00015716945 -0.00028804602 -410.17094 0 101194 -410.17094 -410.17094 -2.1678461e-06 -2.323827e-06 -1.959689e-06 -2.2200224e-06 -410.17094 0 Loop time of 1.01855 on 1 procs for 551 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.162763112 -410.170935701 -410.170935701 Force two-norm initial, final = 1.14834 3.26706e-09 Force max component initial, final = 1.09173 1.98842e-09 Final line search alpha, max atom move = 1 1.98842e-09 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81679 | 0.81679 | 0.81679 | 0.0 | 80.19 Neigh | 0.12513 | 0.12513 | 0.12513 | 0.0 | 12.29 Comm | 0.02057 | 0.02057 | 0.02057 | 0.0 | 2.02 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.06 Other | | 0.05533 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 101194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101194 -410.27467 -410.27467 -364.44731 -0.56242789 90.062561 -1182.8421 -410.27467 0 101200 -410.28008 -410.28008 36.717094 113.5774 9.5464944 -12.972613 -410.28008 0 101300 -410.28204 -410.28204 -31.242526 2.649841 -2.9592894 -93.418129 -410.28204 0 101400 -410.28207 -410.28207 -2.2753749 3.4275673 -7.8375013 -2.4161906 -410.28207 0 101500 -410.28207 -410.28207 2.3651483 2.7626048 0.26935307 4.0634872 -410.28207 0 101600 -410.28207 -410.28207 0.36106813 0.087113106 0.52512738 0.47096389 -410.28207 0 101700 -410.28207 -410.28207 0.071322298 -0.16556602 -0.14723634 0.52676925 -410.28207 0 101789 -410.28207 -410.28207 -0.0049705006 -0.027964029 0.0063292101 0.0067233176 -410.28207 0 Loop time of 0.868289 on 1 procs for 595 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.274673581 -410.282074524 -410.282074524 Force two-norm initial, final = 1.07114 3.35918e-05 Force max component initial, final = 1.01232 2.39211e-05 Final line search alpha, max atom move = 1 2.39211e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73245 | 0.73245 | 0.73245 | 0.0 | 84.36 Neigh | 0.057917 | 0.057917 | 0.057917 | 0.0 | 6.67 Comm | 0.021397 | 0.021397 | 0.021397 | 0.0 | 2.46 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.07 Other | | 0.05577 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 Neighbor list builds = 112 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101789 -410.37763 -410.37763 -305.79524 -48.492821 156.92816 -1025.821 -410.37763 0 101800 -410.3826 -410.3826 169.73364 188.00853 196.40602 124.78639 -410.3826 0 101900 -410.38352 -410.38352 28.462839 34.16228 30.6012 20.625037 -410.38352 0 102000 -410.38352 -410.38352 1.0381918 2.1616629 0.59674777 0.35616482 -410.38352 0 102100 -410.38352 -410.38352 0.52956919 0.56470433 0.21723914 0.8067641 -410.38352 0 102200 -410.38352 -410.38352 0.65191208 0.84964341 0.3071017 0.79899113 -410.38352 0 102300 -410.38352 -410.38352 0.056874025 0.088500453 0.035783768 0.046337855 -410.38352 0 102400 -410.38352 -410.38352 0.025399751 0.040972478 0.0077591836 0.027467591 -410.38352 0 102500 -410.38352 -410.38352 0.0016150679 0.0011645957 0.0021213481 0.0015592598 -410.38352 0 102600 -410.38352 -410.38352 -5.6936076e-05 -6.3776085e-05 -5.0428227e-05 -5.6603917e-05 -410.38352 0 102700 -410.38352 -410.38352 1.6217552e-07 1.0611363e-07 1.6607422e-07 2.1433871e-07 -410.38352 0 102773 -410.38352 -410.38352 -6.0601733e-09 -3.8724706e-09 -8.528985e-09 -5.7790643e-09 -410.38352 0 Loop time of 0.983055 on 1 procs for 984 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.377627194 -410.383520765 -410.383520765 Force two-norm initial, final = 0.940556 1.18178e-11 Force max component initial, final = 0.877673 7.29455e-12 Final line search alpha, max atom move = 1 7.29455e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83224 | 0.83224 | 0.83224 | 0.0 | 84.66 Neigh | 0.035318 | 0.035318 | 0.035318 | 0.0 | 3.59 Comm | 0.029248 | 0.029248 | 0.029248 | 0.0 | 2.98 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.10 Other | | 0.08512 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19746 ave 19746 max 19746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19746 Ave neighs/atom = 170.224 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 : 102773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102773 -410.46338 -410.46338 -236.84471 -118.25906 221.68756 -813.96265 -410.46338 0 102800 -410.46708 -410.46708 -13.076621 64.299658 15.12682 -118.65634 -410.46708 0 102900 -410.46731 -410.46731 17.500749 23.547621 13.222097 15.732528 -410.46731 0 103000 -410.46732 -410.46732 -1.724553 -1.7313486 1.0905781 -4.5328885 -410.46732 0 103100 -410.46732 -410.46732 -0.65746862 0.10522415 -1.2550158 -0.82261419 -410.46732 0 103200 -410.46732 -410.46732 0.2114995 0.23908811 0.19414046 0.20126992 -410.46732 0 103300 -410.46732 -410.46732 0.00013738731 -5.1929315e-05 -6.6502833e-05 0.00053059407 -410.46732 0 103400 -410.46732 -410.46732 -1.9930993e-05 -4.8880117e-05 -1.5334757e-06 -9.3793862e-06 -410.46732 0 103500 -410.46732 -410.46732 1.099766e-06 -2.5171978e-07 -3.3760502e-06 6.927068e-06 -410.46732 0 103600 -410.46732 -410.46732 -4.0056668e-09 4.0090096e-09 -8.7358034e-09 -7.2902067e-09 -410.46732 0 103662 -410.46732 -410.46732 3.8179808e-10 -4.6008061e-10 3.2838827e-09 -1.6784078e-09 -410.46732 0 Loop time of 1.29251 on 1 procs for 889 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.463382183 -410.467321573 -410.467321573 Force two-norm initial, final = 0.771334 4.36369e-12 Force max component initial, final = 0.696243 2.80789e-12 Final line search alpha, max atom move = 1 2.80789e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1068 | 1.1068 | 1.1068 | 0.0 | 85.63 Neigh | 0.034273 | 0.034273 | 0.034273 | 0.0 | 2.65 Comm | 0.056228 | 0.056228 | 0.056228 | 0.0 | 4.35 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.07 Other | | 0.09421 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19762 ave 19762 max 19762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19762 Ave neighs/atom = 170.362 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 : 103662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103662 -410.5252 -410.5252 -161.27659 -199.49388 278.30879 -562.64469 -410.5252 0 103700 -410.52711 -410.52711 -18.655733 25.416781 -115.9316 34.547618 -410.52711 0 103800 -410.52722 -410.52722 4.874651 9.8294831 8.8094765 -4.0150066 -410.52722 0 103900 -410.52722 -410.52722 -3.4397079 -5.7663519 -3.948273 -0.60449875 -410.52722 0 104000 -410.52722 -410.52722 1.2181225 1.5150655 1.4901238 0.64917809 -410.52722 0 104100 -410.52722 -410.52722 0.12629887 -0.1371853 0.28341914 0.23266278 -410.52722 0 104200 -410.52722 -410.52722 0.20806019 0.2060148 0.28337853 0.13478724 -410.52722 0 104300 -410.52722 -410.52722 0.04690768 0.26242959 -0.0041733453 -0.1175332 -410.52722 0 104400 -410.52722 -410.52722 -0.0341452 -0.31775269 0.39488394 -0.17956685 -410.52722 0 104493 -410.52722 -410.52722 0.00030360225 -0.0030819707 0.0047559761 -0.00076319863 -410.52722 0 Loop time of 1.14233 on 1 procs for 831 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.525198193 -410.527218724 -410.527218724 Force two-norm initial, final = 0.591798 4.90129e-06 Force max component initial, final = 0.481185 4.06588e-06 Final line search alpha, max atom move = 1 4.06588e-06 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92017 | 0.92017 | 0.92017 | 0.0 | 80.55 Neigh | 0.051622 | 0.051622 | 0.051622 | 0.0 | 4.52 Comm | 0.056167 | 0.056167 | 0.056167 | 0.0 | 4.92 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.08 Other | | 0.1133 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 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 : 104493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104493 -410.55949 -410.55949 -83.792638 -277.79386 323.07178 -296.65583 -410.55949 0 104500 -410.55999 -410.55999 20.757738 109.18806 -8.7980079 -38.116843 -410.55999 0 104600 -410.56015 -410.56015 4.7456812 5.7783965 1.7372472 6.7213998 -410.56015 0 104700 -410.56015 -410.56015 -0.35813709 -1.563181 1.5584145 -1.0696447 -410.56015 0 104800 -410.56015 -410.56015 -0.31791425 -0.53586127 -0.4745401 0.056658625 -410.56015 0 104900 -410.56015 -410.56015 -0.0013087517 -0.067030876 0.037760359 0.025344262 -410.56015 0 105000 -410.56015 -410.56015 -6.059954e-05 0.00039109208 -0.0008725029 0.0002996122 -410.56015 0 105100 -410.56015 -410.56015 -1.8031347e-05 -2.15264e-05 -1.7069827e-05 -1.5497815e-05 -410.56015 0 105148 -410.56015 -410.56015 1.3480936e-06 6.9790045e-07 1.0516984e-06 2.2946818e-06 -410.56015 0 Loop time of 1.08131 on 1 procs for 655 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.559487662 -410.560151068 -410.560151068 Force two-norm initial, final = 0.45534 2.25206e-09 Force max component initial, final = 0.276264 1.96241e-09 Final line search alpha, max atom move = 1 1.96241e-09 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95162 | 0.95162 | 0.95162 | 0.0 | 88.01 Neigh | 0.026214 | 0.026214 | 0.026214 | 0.0 | 2.42 Comm | 0.021623 | 0.021623 | 0.021623 | 0.0 | 2.00 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.06 Other | | 0.08104 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 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 : 105148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105148 -410.56688 -410.56688 -13.384954 -341.08594 351.97529 -51.04421 -410.56688 0 105200 -410.56701 -410.56701 -2.2072474 1.6621082 -4.4126584 -3.8711921 -410.56701 0 105300 -410.56701 -410.56701 -0.61639636 -1.8931183 0.36005171 -0.31612252 -410.56701 0 105400 -410.56701 -410.56701 -0.41913312 -1.1497957 0.15502338 -0.26262703 -410.56701 0 105500 -410.56701 -410.56701 -0.14098971 -0.44399319 -0.24313206 0.26415611 -410.56701 0 105600 -410.56701 -410.56701 0.0093814402 0.036057377 0.024127155 -0.032040212 -410.56701 0 105700 -410.56701 -410.56701 0.054967761 0.075592096 0.037349022 0.051962167 -410.56701 0 105800 -410.56701 -410.56701 -0.012204455 -0.01640506 -0.010346452 -0.0098618524 -410.56701 0 105900 -410.56701 -410.56701 -1.5632376e-07 4.1959288e-08 2.8375701e-06 -3.3485007e-06 -410.56701 0 105985 -410.56701 -410.56701 4.0832937e-08 4.8500805e-08 7.7711606e-08 -3.7136014e-09 -410.56701 0 Loop time of 1.26867 on 1 procs for 837 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.566882951 -410.567011573 -410.567011573 Force two-norm initial, final = 0.422275 9.42119e-11 Force max component initial, final = 0.300961 6.64276e-11 Final line search alpha, max atom move = 1 6.64276e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0904 | 1.0904 | 1.0904 | 0.0 | 85.95 Neigh | 0.0053129 | 0.0053129 | 0.0053129 | 0.0 | 0.42 Comm | 0.02534 | 0.02534 | 0.02534 | 0.0 | 2.00 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.016512 | 0.016512 | 0.016512 | 0.0 | 1.30 Other | | 0.1309 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 105985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105985 -410.54797 -410.54797 47.516924 5.7106872 -32.934892 169.77498 -410.54797 0 106000 -410.54814 -410.54814 4.1299334 7.9999861 8.3299326 -3.9401186 -410.54814 0 106100 -410.54816 -410.54816 -0.81277424 -0.18851196 -2.7764064 0.52659567 -410.54816 0 106200 -410.54816 -410.54816 -0.050409839 -0.014813959 -0.060182046 -0.076233512 -410.54816 0 106300 -410.54816 -410.54816 -0.0018429631 0.00080671367 -0.0024700371 -0.0038655659 -410.54816 0 106400 -410.54816 -410.54816 -1.087455e-08 -3.1208791e-07 9.0362845e-08 1.8910141e-07 -410.54816 0 106481 -410.54816 -410.54816 9.2582765e-09 -5.2867711e-09 2.6262015e-08 6.7995853e-09 -410.54816 0 Loop time of 0.584668 on 1 procs for 496 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 = -410.547967144 -410.54815599 -410.54815599 Force two-norm initial, final = 0.158866 2.90624e-11 Force max component initial, final = 0.145167 2.24572e-11 Final line search alpha, max atom move = 1 2.24572e-11 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49885 | 0.49885 | 0.49885 | 0.0 | 85.32 Neigh | 0.015757 | 0.015757 | 0.015757 | 0.0 | 2.70 Comm | 0.016771 | 0.016771 | 0.016771 | 0.0 | 2.87 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.09 Other | | 0.05266 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19738 ave 19738 max 19738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19738 Ave neighs/atom = 170.155 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106481 -410.52919 -410.52919 55.582961 -373.5347 348.91888 191.3647 -410.52919 0 106500 -410.52948 -410.52948 -7.5938577 -4.9011969 6.6755658 -24.555942 -410.52948 0 106600 -410.5295 -410.5295 1.0677281 -2.5454935 3.7619925 1.9866851 -410.5295 0 106700 -410.5295 -410.5295 0.81287035 1.25277 0.75099687 0.43484418 -410.5295 0 106800 -410.5295 -410.5295 0.37809061 0.31863008 0.60234119 0.21330056 -410.5295 0 106900 -410.5295 -410.5295 -0.0013636921 -0.0012788536 -0.0037881349 0.00097591212 -410.5295 0 107000 -410.5295 -410.5295 3.4061676e-05 3.1496653e-05 1.946994e-05 5.1218436e-05 -410.5295 0 107100 -410.5295 -410.5295 7.4201937e-08 9.2307089e-08 7.3767872e-07 -6.0738e-07 -410.5295 0 107192 -410.5295 -410.5295 -6.0086664e-09 -4.1054198e-09 1.4753798e-09 -1.5395959e-08 -410.5295 0 Loop time of 0.928846 on 1 procs for 711 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.529188105 -410.529500599 -410.529500599 Force two-norm initial, final = 0.470807 1.83765e-11 Force max component initial, final = 0.319404 1.31641e-11 Final line search alpha, max atom move = 1 1.31641e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7883 | 0.7883 | 0.7883 | 0.0 | 84.87 Neigh | 0.0096254 | 0.0096254 | 0.0096254 | 0.0 | 1.04 Comm | 0.021504 | 0.021504 | 0.021504 | 0.0 | 2.32 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.08 Other | | 0.1085 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107192 -410.49539 -410.49539 90.19638 -383.03909 337.47707 316.15117 -410.49539 0 107200 -410.49593 -410.49593 49.377854 82.217893 14.349887 51.565781 -410.49593 0 107300 -410.49608 -410.49608 -2.3746915 1.5272029 -7.2852042 -1.3660732 -410.49608 0 107400 -410.49608 -410.49608 -0.44620395 -0.63330774 -0.1116132 -0.59369093 -410.49608 0 107500 -410.49608 -410.49608 -0.98260084 -1.2503399 -0.38728512 -1.3101775 -410.49608 0 107600 -410.49608 -410.49608 -0.6663549 -0.65992037 -0.92096964 -0.41817467 -410.49608 0 107700 -410.49608 -410.49608 0.02464508 0.04848284 0.016475687 0.0089767139 -410.49608 0 107800 -410.49608 -410.49608 -0.0063620926 -0.020349241 -0.002677339 0.0039403017 -410.49608 0 107900 -410.49608 -410.49608 4.2240857e-06 0.00043466041 0.00024877992 -0.00067076808 -410.49608 0 108000 -410.49608 -410.49608 1.2748122e-07 1.2165505e-07 1.3458889e-07 1.2619973e-07 -410.49608 0 108042 -410.49608 -410.49608 1.8693945e-09 5.2760757e-09 2.3207138e-09 -1.988606e-09 -410.49608 0 Loop time of 1.05279 on 1 procs for 850 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.4953893 -410.496077405 -410.496077405 Force two-norm initial, final = 0.523956 8.85708e-12 Force max component initial, final = 0.327543 4.51345e-12 Final line search alpha, max atom move = 1 4.51345e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92722 | 0.92722 | 0.92722 | 0.0 | 88.07 Neigh | 0.015823 | 0.015823 | 0.015823 | 0.0 | 1.50 Comm | 0.026237 | 0.026237 | 0.026237 | 0.0 | 2.49 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.08 Other | | 0.08243 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 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 : 108042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108042 -410.4537 -410.4537 113.93256 -352.59302 308.38229 386.00841 -410.4537 0 108100 -410.45464 -410.45464 3.0102705 1.8683475 2.2796082 4.8828558 -410.45464 0 108200 -410.45465 -410.45465 0.43118133 0.61387678 -0.12064622 0.80031342 -410.45465 0 108300 -410.45465 -410.45465 0.30978917 0.95689126 -0.16594349 0.13841974 -410.45465 0 108400 -410.45465 -410.45465 0.006041172 -0.10631372 0.090763416 0.033673817 -410.45465 0 108500 -410.45465 -410.45465 0.011624973 0.011750008 0.0092629168 0.013861993 -410.45465 0 108600 -410.45465 -410.45465 -1.4932947e-05 2.084411e-06 -2.8174222e-05 -1.870903e-05 -410.45465 0 108644 -410.45465 -410.45465 9.3465494e-06 1.1598526e-05 7.0685184e-06 9.3726042e-06 -410.45465 0 Loop time of 1.07228 on 1 procs for 602 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.453704609 -410.454649872 -410.454649872 Force two-norm initial, final = 0.534297 1.66136e-08 Force max component initial, final = 0.330103 9.92248e-09 Final line search alpha, max atom move = 1 9.92248e-09 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94935 | 0.94935 | 0.94935 | 0.0 | 88.54 Neigh | 0.012246 | 0.012246 | 0.012246 | 0.0 | 1.14 Comm | 0.03556 | 0.03556 | 0.03556 | 0.0 | 3.32 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.07 Other | | 0.07431 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19754 ave 19754 max 19754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19754 Ave neighs/atom = 170.293 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 : 108644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108644 -410.41043 -410.41043 137.75905 -268.46328 266.92363 414.8168 -410.41043 0 108700 -410.41141 -410.41141 -3.6476016 -2.0692633 -1.7780781 -7.0954634 -410.41141 0 108800 -410.41143 -410.41143 -0.13987032 0.018538638 -0.022134708 -0.41601488 -410.41143 0 108900 -410.41143 -410.41143 -0.070532022 0.015195349 -0.082054539 -0.14473688 -410.41143 0 109000 -410.41143 -410.41143 -0.020321969 0.17732154 0.18031019 -0.41859764 -410.41143 0 109100 -410.41143 -410.41143 -0.015048852 -0.059704901 -0.032889902 0.047448246 -410.41143 0 109200 -410.41143 -410.41143 -0.0031799145 -0.0046277725 -0.0039439382 -0.00096803299 -410.41143 0 109300 -410.41143 -410.41143 -2.520928e-05 -2.1024688e-05 -1.2801043e-05 -4.1802108e-05 -410.41143 0 109400 -410.41143 -410.41143 1.1979891e-05 1.645221e-05 1.5806888e-05 3.6805738e-06 -410.41143 0 109424 -410.41143 -410.41143 -2.0709072e-08 -1.6847354e-08 -1.8380113e-08 -2.6899749e-08 -410.41143 0 Loop time of 1.54692 on 1 procs for 780 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.410425677 -410.411427478 -410.411427478 Force two-norm initial, final = 0.498056 3.26699e-11 Force max component initial, final = 0.354768 2.30036e-11 Final line search alpha, max atom move = 1 2.30036e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3497 | 1.3497 | 1.3497 | 0.0 | 87.25 Neigh | 0.025649 | 0.025649 | 0.025649 | 0.0 | 1.66 Comm | 0.037266 | 0.037266 | 0.037266 | 0.0 | 2.41 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.05 Other | | 0.1333 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 109424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109424 -410.37052 -410.37052 163.18424 -137.02683 218.36765 408.21191 -410.37052 0 109500 -410.3714 -410.3714 -20.867632 -20.679479 -36.227051 -5.6963663 -410.3714 0 109600 -410.37141 -410.37141 -0.8345333 -1.9844955 -0.02044447 -0.4986599 -410.37141 0 109700 -410.37141 -410.37141 -0.32288573 -0.201193 -0.63361924 -0.13384494 -410.37141 0 109800 -410.37141 -410.37141 0.00057923147 -0.033896322 -0.0092801953 0.044914212 -410.37141 0 109900 -410.37141 -410.37141 0.00042349321 -0.002437006 0.0047924552 -0.0010849696 -410.37141 0 110000 -410.37141 -410.37141 -4.6126961e-06 -6.7652229e-06 -1.1010609e-05 3.9377435e-06 -410.37141 0 110100 -410.37141 -410.37141 7.395793e-07 -2.8188904e-07 4.3693761e-06 -1.8687491e-06 -410.37141 0 110127 -410.37141 -410.37141 -1.6887213e-08 -3.5536102e-08 -2.585657e-08 1.0731031e-08 -410.37141 0 Loop time of 1.1682 on 1 procs for 703 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.370524669 -410.371408928 -410.371408928 Force two-norm initial, final = 0.431018 6.2276e-11 Force max component initial, final = 0.349154 3.04025e-11 Final line search alpha, max atom move = 1 3.04025e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99502 | 0.99502 | 0.99502 | 0.0 | 85.18 Neigh | 0.072606 | 0.072606 | 0.072606 | 0.0 | 6.22 Comm | 0.021915 | 0.021915 | 0.021915 | 0.0 | 1.88 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.06 Other | | 0.07779 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 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 : 110127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110127 -410.33762 -410.33762 175.68913 -2.3507284 165.0022 364.41591 -410.33762 0 110200 -410.33826 -410.33826 -7.5579368 13.226757 -23.558698 -12.341869 -410.33826 0 110300 -410.33827 -410.33827 0.79736607 0.54606453 1.4170501 0.42898355 -410.33827 0 110400 -410.33827 -410.33827 0.062495547 -0.036880844 0.031322783 0.1930447 -410.33827 0 110500 -410.33827 -410.33827 0.00055574101 0.0009306975 0.00086099924 -0.00012447369 -410.33827 0 110600 -410.33827 -410.33827 1.84235e-07 -1.9882355e-07 -2.4978187e-07 1.0013104e-06 -410.33827 0 110655 -410.33827 -410.33827 1.7703354e-08 2.2106133e-08 1.5500396e-08 1.5503531e-08 -410.33827 0 Loop time of 0.522741 on 1 procs for 528 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 = -410.337621858 -410.338266667 -410.338266667 Force two-norm initial, final = 0.357584 2.96829e-11 Force max component initial, final = 0.311732 1.89133e-11 Final line search alpha, max atom move = 1 1.89133e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44156 | 0.44156 | 0.44156 | 0.0 | 84.47 Neigh | 0.016029 | 0.016029 | 0.016029 | 0.0 | 3.07 Comm | 0.015294 | 0.015294 | 0.015294 | 0.0 | 2.93 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.09 Other | | 0.04932 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 110655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110655 -410.31435 -410.31435 153.79368 75.417468 105.87281 280.09078 -410.31435 0 110700 -410.31469 -410.31469 -7.1905283 -22.650593 -7.7755838 8.8545916 -410.31469 0 110800 -410.3147 -410.3147 -1.5761269 -0.74110458 -2.8483761 -1.1389 -410.3147 0 110900 -410.3147 -410.3147 -0.79773862 -0.97853502 -1.9975669 0.5828861 -410.3147 0 111000 -410.3147 -410.3147 -0.47959101 0.12197187 -1.1864599 -0.37428498 -410.3147 0 111050 -410.3147 -410.3147 0.10607555 0.10644658 0.12154333 0.090236725 -410.3147 0 Loop time of 0.618242 on 1 procs for 395 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.314352039 -410.314697136 -410.314697136 Force two-norm initial, final = 0.274149 0.000191247 Force max component initial, final = 0.239629 0.000103999 Final line search alpha, max atom move = 1 0.000103999 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55316 | 0.55316 | 0.55316 | 0.0 | 89.47 Neigh | 0.016635 | 0.016635 | 0.016635 | 0.0 | 2.69 Comm | 0.012361 | 0.012361 | 0.012361 | 0.0 | 2.00 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.06 Other | | 0.03563 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111050 -410.30251 -410.30251 88.647865 65.763168 39.91321 160.26722 -410.30251 0 111100 -410.3026 -410.3026 -2.0281068 -3.7281373 -1.2360437 -1.1201392 -410.3026 0 111200 -410.3026 -410.3026 -1.0507535 -1.3171555 -0.71094528 -1.1241597 -410.3026 0 111300 -410.3026 -410.3026 -0.00032393644 0.0026125402 -0.0015909049 -0.0019934447 -410.3026 0 111400 -410.3026 -410.3026 0.001708673 0.0014411816 0.0015082249 0.0021766125 -410.3026 0 111500 -410.3026 -410.3026 -1.4527796e-09 2.775047e-07 1.2305467e-07 -4.0491771e-07 -410.3026 0 111572 -410.3026 -410.3026 -5.2693324e-09 -1.9883212e-08 2.2143188e-08 -1.8067973e-08 -410.3026 0 Loop time of 0.551615 on 1 procs for 522 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 = -410.302509682 -410.302601814 -410.302601814 Force two-norm initial, final = 0.15598 3.00717e-11 Force max component initial, final = 0.137131 1.89484e-11 Final line search alpha, max atom move = 1 1.89484e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48056 | 0.48056 | 0.48056 | 0.0 | 87.12 Neigh | 0.0086529 | 0.0086529 | 0.0086529 | 0.0 | 1.57 Comm | 0.015044 | 0.015044 | 0.015044 | 0.0 | 2.73 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.09 Other | | 0.04676 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 111572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111572 -410.30262 -410.30262 -2.9333298 1.2599185 -29.753542 19.693634 -410.30262 0 111600 -410.30264 -410.30264 9.2766196 6.6658742 9.0244169 12.139568 -410.30264 0 111700 -410.30264 -410.30264 2.0188975 1.2423033 2.1657443 2.6486448 -410.30264 0 111800 -410.30264 -410.30264 0.11006858 0.2198645 -0.19543065 0.30577189 -410.30264 0 111900 -410.30264 -410.30264 -0.11040463 -0.015460001 -0.0394048 -0.27634908 -410.30264 0 112000 -410.30264 -410.30264 -3.2303832e-05 2.1721019e-05 -2.7359474e-05 -9.1273039e-05 -410.30264 0 112100 -410.30264 -410.30264 6.2435916e-07 1.5998626e-07 5.0368916e-07 1.2094021e-06 -410.30264 0 112200 -410.30264 -410.30264 2.2333679e-09 6.81357e-10 8.4628183e-09 -2.4440715e-09 -410.30264 0 112206 -410.30264 -410.30264 2.1758894e-09 2.2604593e-08 -3.4726226e-09 -1.2604302e-08 -410.30264 0 Loop time of 0.805981 on 1 procs for 634 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.302624213 -410.302640346 -410.302640346 Force two-norm initial, final = 0.0358705 2.3381e-11 Force max component initial, final = 0.02546 1.93426e-11 Final line search alpha, max atom move = 1 1.93426e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6988 | 0.6988 | 0.6988 | 0.0 | 86.70 Neigh | 0.0026686 | 0.0026686 | 0.0026686 | 0.0 | 0.33 Comm | 0.033231 | 0.033231 | 0.033231 | 0.0 | 4.12 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.07 Other | | 0.07057 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 112206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112206 -410.31375 -410.31375 -86.077055 -40.406285 -95.211804 -122.61308 -410.31375 0 112300 -410.31391 -410.31391 -1.0390524 -2.3245426 0.7098023 -1.5024168 -410.31391 0 112400 -410.31391 -410.31391 -0.1110861 -0.29788624 0.26865352 -0.30402559 -410.31391 0 112500 -410.31391 -410.31391 0.0043242415 0.0087577896 -0.012607471 0.016822406 -410.31391 0 112600 -410.31391 -410.31391 0.0011005293 0.0010941258 0.0010906683 0.0011167938 -410.31391 0 112700 -410.31391 -410.31391 5.6672061e-08 6.6487275e-08 6.2555965e-08 4.0972943e-08 -410.31391 0 112742 -410.31391 -410.31391 -1.1253612e-08 -7.5956021e-09 -1.4893857e-08 -1.1271378e-08 -410.31391 0 Loop time of 0.952389 on 1 procs for 536 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.313754055 -410.313914784 -410.313914784 Force two-norm initial, final = 0.148359 2.21082e-11 Force max component initial, final = 0.104919 1.27439e-11 Final line search alpha, max atom move = 1 1.27439e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83023 | 0.83023 | 0.83023 | 0.0 | 87.17 Neigh | 0.01039 | 0.01039 | 0.01039 | 0.0 | 1.09 Comm | 0.030257 | 0.030257 | 0.030257 | 0.0 | 3.18 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.06 Other | | 0.08087 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 112742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112742 -410.33419 -410.33419 -138.78372 -8.5091497 -152.87778 -254.96422 -410.33419 0 112800 -410.33463 -410.33463 -4.0879354 -0.33323904 -29.915324 17.984757 -410.33463 0 112900 -410.33464 -410.33464 1.4195315 0.17851739 1.441175 2.6389022 -410.33464 0 113000 -410.33464 -410.33464 0.44698523 -0.11673006 1.2127337 0.24495203 -410.33464 0 113100 -410.33464 -410.33464 0.014993366 -0.06939499 0.13133523 -0.016960139 -410.33464 0 113200 -410.33464 -410.33464 -0.0012518819 -0.0016067966 -0.00032483165 -0.0018240176 -410.33464 0 113300 -410.33464 -410.33464 -9.6308313e-05 -0.00014467377 0.00030011952 -0.00044437069 -410.33464 0 113400 -410.33464 -410.33464 -3.2071442e-05 1.0694352e-05 -7.3315761e-05 -3.3592917e-05 -410.33464 0 113500 -410.33464 -410.33464 -8.4761822e-08 2.6222952e-07 4.1598571e-07 -9.325007e-07 -410.33464 0 113532 -410.33464 -410.33464 -2.0570929e-08 -2.4734813e-08 -1.735742e-08 -1.9620555e-08 -410.33464 0 Loop time of 0.98422 on 1 procs for 790 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.334185478 -410.334642762 -410.334642762 Force two-norm initial, final = 0.269647 3.83163e-11 Force max component initial, final = 0.218157 2.11612e-11 Final line search alpha, max atom move = 1 2.11612e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85854 | 0.85854 | 0.85854 | 0.0 | 87.23 Neigh | 0.014054 | 0.014054 | 0.014054 | 0.0 | 1.43 Comm | 0.022461 | 0.022461 | 0.022461 | 0.0 | 2.28 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.08 Other | | 0.08826 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113532 -410.36214 -410.36214 -165.41961 80.707293 -205.02239 -371.94374 -410.36214 0 113600 -410.36295 -410.36295 19.217606 18.998085 7.0537609 31.600974 -410.36295 0 113700 -410.36296 -410.36296 1.1187854 1.6707264 2.5677532 -0.88212345 -410.36296 0 113800 -410.36296 -410.36296 -0.017219732 0.10663394 -0.34029484 0.1820017 -410.36296 0 113900 -410.36296 -410.36296 -0.00022508689 -0.0021104987 -0.001975739 0.003410977 -410.36296 0 114000 -410.36296 -410.36296 -6.601581e-06 -8.1086941e-05 2.6406703e-05 3.4875495e-05 -410.36296 0 114100 -410.36296 -410.36296 -3.7784684e-08 -1.995494e-07 -1.9385208e-07 2.8004743e-07 -410.36296 0 114200 -410.36296 -410.36296 -2.0123847e-09 -4.8825364e-09 -5.7066618e-09 4.5520442e-09 -410.36296 0 114216 -410.36296 -410.36296 6.708098e-09 7.7073062e-09 8.462572e-09 3.9544158e-09 -410.36296 0 Loop time of 0.831682 on 1 procs for 684 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.362143827 -410.362964857 -410.362964857 Force two-norm initial, final = 0.386828 1.12229e-11 Force max component initial, final = 0.318214 7.23951e-12 Final line search alpha, max atom move = 1 7.23951e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69111 | 0.69111 | 0.69111 | 0.0 | 83.10 Neigh | 0.045004 | 0.045004 | 0.045004 | 0.0 | 5.41 Comm | 0.021213 | 0.021213 | 0.021213 | 0.0 | 2.55 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.08 Other | | 0.07352 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 114216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114216 -410.39556 -410.39556 -177.41287 180.43232 -254.02351 -458.64742 -410.39556 0 114300 -410.3967 -410.3967 -30.370541 18.337268 -42.209428 -67.239463 -410.3967 0 114400 -410.39671 -410.39671 -1.9500836 -2.3698904 -3.76455 0.28418961 -410.39671 0 114500 -410.39671 -410.39671 -0.0051103258 -0.0087829647 -0.014115066 0.0075670535 -410.39671 0 114600 -410.39671 -410.39671 -1.9022573e-05 -0.0020559103 0.0022267539 -0.00022791127 -410.39671 0 114700 -410.39671 -410.39671 -2.1341914e-09 -2.3778006e-10 -1.3947643e-09 -4.7700299e-09 -410.39671 0 114789 -410.39671 -410.39671 2.1653381e-08 3.308878e-08 2.8028224e-08 3.8431387e-09 -410.39671 0 Loop time of 1.25862 on 1 procs for 573 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.395561167 -410.396706354 -410.396706354 Force two-norm initial, final = 0.491242 3.97558e-11 Force max component initial, final = 0.392339 2.82955e-11 Final line search alpha, max atom move = 1 2.82955e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0716 | 1.0716 | 1.0716 | 0.0 | 85.14 Neigh | 0.028629 | 0.028629 | 0.028629 | 0.0 | 2.27 Comm | 0.019148 | 0.019148 | 0.019148 | 0.0 | 1.52 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.020698 | 0.020698 | 0.020698 | 0.0 | 1.64 Other | | 0.1184 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114789 -410.4311 -410.4311 -175.24683 259.30407 -298.28201 -486.76254 -410.4311 0 114800 -410.43211 -410.43211 74.122828 79.175114 88.937984 54.255387 -410.43211 0 114900 -410.43233 -410.43233 10.289145 5.9403429 11.233091 13.693999 -410.43233 0 115000 -410.43235 -410.43235 3.7083522 3.4035723 2.3165407 5.4049437 -410.43235 0 115100 -410.43235 -410.43235 -0.22871639 -0.39427068 0.068945431 -0.36082392 -410.43235 0 115200 -410.43235 -410.43235 -0.00016010188 -0.0066624084 -0.002760663 0.0089427657 -410.43235 0 115300 -410.43235 -410.43235 -1.0023931e-06 -5.1137978e-08 -9.9829433e-07 -1.957747e-06 -410.43235 0 115397 -410.43235 -410.43235 6.5286449e-08 -2.0024684e-08 1.1613472e-07 9.9749314e-08 -410.43235 0 Loop time of 1.38787 on 1 procs for 608 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.431095934 -410.432349041 -410.432349041 Force two-norm initial, final = 0.551694 1.39151e-10 Force max component initial, final = 0.416325 9.93287e-11 Final line search alpha, max atom move = 1 9.93287e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1213 | 1.1213 | 1.1213 | 0.0 | 80.80 Neigh | 0.07477 | 0.07477 | 0.07477 | 0.0 | 5.39 Comm | 0.051966 | 0.051966 | 0.051966 | 0.0 | 3.74 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.05 Other | | 0.139 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 115397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115397 -410.46331 -410.46331 -148.58564 314.45448 -332.42119 -427.79021 -410.46331 0 115400 -410.46347 -410.46347 69.723686 -83.286859 251.18447 41.27345 -410.46347 0 115500 -410.4643 -410.4643 1.2117019 1.0936391 -0.62735243 3.168819 -410.4643 0 115600 -410.4643 -410.4643 -0.67620302 -0.46442516 -1.7710178 0.20683387 -410.4643 0 115700 -410.46431 -410.46431 -1.3941619 -0.5385274 -1.2132469 -2.4307114 -410.46431 0 115800 -410.46431 -410.46431 -0.0036248352 0.14494975 -0.14017496 -0.015649298 -410.46431 0 115898 -410.46431 -410.46431 1.5955927e-05 -0.00023379519 8.8377158e-05 0.00019328581 -410.46431 0 Loop time of 1.13355 on 1 procs for 501 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.463307035 -410.464305206 -410.464305206 Force two-norm initial, final = 0.547419 6.17322e-07 Force max component initial, final = 0.365831 1.99845e-07 Final line search alpha, max atom move = 1 1.99845e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95306 | 0.95306 | 0.95306 | 0.0 | 84.08 Neigh | 0.039968 | 0.039968 | 0.039968 | 0.0 | 3.53 Comm | 0.024273 | 0.024273 | 0.024273 | 0.0 | 2.14 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.01 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.05 Other | | 0.1156 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115898 -410.48482 -410.48482 -89.387314 350.75602 -350.40129 -268.51666 -410.48482 0 115900 -410.48494 -410.48494 -27.791636 -33.284956 -48.72699 -1.3629624 -410.48494 0 116000 -410.4853 -410.4853 2.5485462 -2.4195058 6.0484935 4.016651 -410.4853 0 116100 -410.4853 -410.4853 2.5369766 2.9969204 0.22415787 4.3898514 -410.4853 0 116200 -410.4853 -410.4853 -2.0380853 -2.1677271 -2.271219 -1.6753098 -410.4853 0 116300 -410.4853 -410.4853 -0.0048429765 -0.048614644 0.062539235 -0.02845352 -410.4853 0 116400 -410.4853 -410.4853 0.0025913157 0.0017695454 0.0041075613 0.0018968405 -410.4853 0 116500 -410.4853 -410.4853 1.4029382e-07 -1.4171202e-06 -1.0347775e-05 1.2185776e-05 -410.4853 0 116600 -410.4853 -410.4853 -3.2415468e-08 -4.8143466e-08 -2.7630544e-08 -2.1472392e-08 -410.4853 0 116665 -410.4853 -410.4853 1.4765962e-08 8.3471417e-09 2.359062e-08 1.2360125e-08 -410.4853 0 Loop time of 1.39475 on 1 procs for 767 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.484823732 -410.485302371 -410.485302371 Force two-norm initial, final = 0.487675 2.61988e-11 Force max component initial, final = 0.299915 2.01749e-11 Final line search alpha, max atom move = 1 2.01749e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.155 | 1.155 | 1.155 | 0.0 | 82.81 Neigh | 0.038895 | 0.038895 | 0.038895 | 0.0 | 2.79 Comm | 0.084641 | 0.084641 | 0.084641 | 0.0 | 6.07 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.06 Other | | 0.1153 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116665 -410.48777 -410.48777 -0.49022317 362.12744 -347.70531 -15.892796 -410.48777 0 116700 -410.4879 -410.4879 -0.33471744 1.6036128 -0.28039699 -2.3273682 -410.4879 0 116800 -410.4879 -410.4879 -2.1189997 -2.5791155 -0.28620386 -3.4916799 -410.4879 0 116900 -410.4879 -410.4879 -0.65054145 0.11820035 -1.3835813 -0.68624341 -410.4879 0 117000 -410.4879 -410.4879 -0.69362787 -1.6949839 -0.26001051 -0.12588915 -410.4879 0 117100 -410.4879 -410.4879 -0.23293628 -1.1301365 0.35959404 0.07173365 -410.4879 0 117200 -410.4879 -410.4879 0.013528575 -0.059350917 0.04020941 0.059727234 -410.4879 0 117300 -410.4879 -410.4879 0.0024627593 0.0025725032 0.0022288836 0.0025868911 -410.4879 0 117400 -410.4879 -410.4879 -6.1577588e-07 -1.5785267e-06 -1.0724846e-06 8.0368367e-07 -410.4879 0 117456 -410.4879 -410.4879 1.4822064e-09 6.9979438e-10 -3.9763199e-09 7.7231447e-09 -410.4879 0 Loop time of 1.23028 on 1 procs for 791 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.487767775 -410.487900375 -410.487900375 Force two-norm initial, final = 0.430083 1.20392e-11 Force max component initial, final = 0.309614 6.60325e-12 Final line search alpha, max atom move = 1 6.60325e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0801 | 1.0801 | 1.0801 | 0.0 | 87.79 Neigh | 0.005825 | 0.005825 | 0.005825 | 0.0 | 0.47 Comm | 0.039768 | 0.039768 | 0.039768 | 0.0 | 3.23 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.07 Other | | 0.1036 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 117456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117456 -410.46613 -410.46613 107.79863 341.78384 -322.51724 304.1293 -410.46613 0 117500 -410.46667 -410.46667 5.5908507 11.35416 5.3500019 0.06839058 -410.46667 0 117600 -410.46668 -410.46668 4.9748302 7.6428989 6.1654311 1.1161607 -410.46668 0 117700 -410.46668 -410.46668 4.5753094 7.2321344 -2.9649862 9.4587802 -410.46668 0 117800 -410.46669 -410.46669 1.48272 1.2244967 2.7234753 0.50018812 -410.46669 0 117900 -410.46669 -410.46669 -0.55599683 -1.2529795 0.40693342 -0.82194442 -410.46669 0 118000 -410.46669 -410.46669 -0.026026646 -0.059425196 -0.014729169 -0.0039255718 -410.46669 0 118043 -410.46669 -410.46669 0.026089242 0.026642259 0.060197943 -0.0085724759 -410.46669 0 Loop time of 0.780326 on 1 procs for 587 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.466133286 -410.466689565 -410.466689565 Force two-norm initial, final = 0.485761 8.40431e-05 Force max component initial, final = 0.29222 5.14884e-05 Final line search alpha, max atom move = 1 5.14884e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6812 | 0.6812 | 0.6812 | 0.0 | 87.30 Neigh | 0.027848 | 0.027848 | 0.027848 | 0.0 | 3.57 Comm | 0.017292 | 0.017292 | 0.017292 | 0.0 | 2.22 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.07 Other | | 0.05331 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 118043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118043 -410.41816 -410.41816 218.67657 289.15447 -276.91906 643.79431 -410.41816 0 118100 -410.42015 -410.42015 -16.610286 -40.696179 35.037729 -44.172407 -410.42015 0 118200 -410.42021 -410.42021 1.1052639 -1.9881335 1.2446009 4.0593243 -410.42021 0 118300 -410.42021 -410.42021 -1.1614057 -1.14656 -3.261272 0.9236148 -410.42021 0 118400 -410.42021 -410.42021 -0.33675628 1.0412705 -1.7693277 -0.28221168 -410.42021 0 118500 -410.42021 -410.42021 -0.007101831 -0.0016540923 -0.028745569 0.0090941686 -410.42021 0 118600 -410.42021 -410.42021 -0.0091402565 -0.013954031 -0.0076872152 -0.0057795232 -410.42021 0 118700 -410.42021 -410.42021 -0.0086437392 -0.011801156 -0.0051114554 -0.0090186066 -410.42021 0 118800 -410.42021 -410.42021 -6.1060459e-05 -0.00024436795 -0.00028047833 0.0003416649 -410.42021 0 118900 -410.42021 -410.42021 -3.1546731e-08 -2.7948994e-08 -2.0514895e-08 -4.6176305e-08 -410.42021 0 118975 -410.42021 -410.42021 -5.63308e-09 -6.4091623e-09 -6.3057692e-09 -4.1843085e-09 -410.42021 0 Loop time of 1.05711 on 1 procs for 932 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.41815776 -410.420210345 -410.420210345 Force two-norm initial, final = 0.671286 8.76848e-12 Force max component initial, final = 0.550483 5.48061e-12 Final line search alpha, max atom move = 1 5.48061e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9178 | 0.9178 | 0.9178 | 0.0 | 86.82 Neigh | 0.029372 | 0.029372 | 0.029372 | 0.0 | 2.78 Comm | 0.02742 | 0.02742 | 0.02742 | 0.0 | 2.59 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.08 Other | | 0.08148 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 118975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118975 -410.34701 -410.34701 310.80157 209.69603 -217.13752 939.84621 -410.34701 0 119000 -410.35084 -410.35084 -40.818278 -48.813257 -34.379753 -39.261823 -410.35084 0 119100 -410.35123 -410.35123 -3.7656087 -1.838636 -5.3339994 -4.1241906 -410.35123 0 119200 -410.35123 -410.35123 0.6881921 1.0661841 2.2410594 -1.2426672 -410.35123 0 119300 -410.35123 -410.35123 -0.0070301349 -0.1099777 -0.09348045 0.18236774 -410.35123 0 119400 -410.35123 -410.35123 -0.026441137 -0.035953473 -0.017615159 -0.025754777 -410.35123 0 119411 -410.35123 -410.35123 -0.0027304153 -0.0022626432 -0.0033543939 -0.0025742088 -410.35123 0 Loop time of 0.590987 on 1 procs for 436 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.347010259 -410.351231884 -410.351231884 Force two-norm initial, final = 0.88319 4.83566e-06 Force max component initial, final = 0.803769 2.87002e-06 Final line search alpha, max atom move = 1 2.87002e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49682 | 0.49682 | 0.49682 | 0.0 | 84.07 Neigh | 0.038165 | 0.038165 | 0.038165 | 0.0 | 6.46 Comm | 0.015219 | 0.015219 | 0.015219 | 0.0 | 2.58 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.08 Other | | 0.04024 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 119411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119411 -410.25896 -410.25896 368.24323 113.68642 -152.73274 1143.776 -410.25896 0 119500 -410.2651 -410.2651 9.2809303 12.126612 19.007502 -3.2913235 -410.2651 0 119600 -410.26515 -410.26515 0.074134367 -0.82830639 -0.16741157 1.2181211 -410.26515 0 119700 -410.26515 -410.26515 0.11538424 -0.0084518864 0.53300985 -0.17840523 -410.26515 0 119800 -410.26515 -410.26515 0.002513768 0.0075647053 -0.0030054708 0.0029820695 -410.26515 0 119900 -410.26515 -410.26515 -7.9453623e-08 -1.0591772e-06 1.993979e-06 -1.1731627e-06 -410.26515 0 120000 -410.26515 -410.26515 -1.6820806e-08 -1.0781268e-08 -2.2977555e-08 -1.6703597e-08 -410.26515 0 120033 -410.26515 -410.26515 3.8655728e-08 7.1370243e-08 -1.7855412e-08 6.2452353e-08 -410.26515 0 Loop time of 0.753063 on 1 procs for 622 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.258958644 -410.26515429 -410.26515429 Force two-norm initial, final = 1.04372 8.60268e-11 Force max component initial, final = 0.978419 6.10776e-11 Final line search alpha, max atom move = 1 6.10776e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62267 | 0.62267 | 0.62267 | 0.0 | 82.69 Neigh | 0.048965 | 0.048965 | 0.048965 | 0.0 | 6.50 Comm | 0.01862 | 0.01862 | 0.01862 | 0.0 | 2.47 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.08 Other | | 0.06211 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 120033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120033 -410.16073 -410.16073 396.50354 21.743549 -90.924538 1258.6916 -410.16073 0 120100 -410.16811 -410.16811 -20.262596 -24.13142 -82.574991 45.918622 -410.16811 0 120200 -410.16819 -410.16819 -1.3648572 -1.1453243 -0.73297298 -2.2162744 -410.16819 0 120300 -410.16819 -410.16819 -1.2267165 -2.2666681 -0.58538364 -0.82809765 -410.16819 0 120400 -410.16819 -410.16819 -0.44486812 -0.34757033 -0.45996341 -0.52707064 -410.16819 0 120500 -410.16819 -410.16819 -0.20964682 -0.25436473 -0.23259751 -0.14197822 -410.16819 0 120600 -410.16819 -410.16819 -0.0018540649 -0.0036178221 -0.001028732 -0.00091564071 -410.16819 0 120700 -410.16819 -410.16819 -0.0026347502 0.0025827295 -0.0035561433 -0.0069308368 -410.16819 0 120800 -410.16819 -410.16819 3.9260985e-06 8.8124109e-06 9.6068008e-06 -6.6409161e-06 -410.16819 0 120881 -410.16819 -410.16819 -1.1975981e-08 -8.6158225e-09 -5.9972738e-09 -2.1314847e-08 -410.16819 0 Loop time of 0.937635 on 1 procs for 848 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.160728537 -410.168194327 -410.168194327 Force two-norm initial, final = 1.14028 2.29229e-11 Force max component initial, final = 1.07704 1.82344e-11 Final line search alpha, max atom move = 1 1.82344e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79542 | 0.79542 | 0.79542 | 0.0 | 84.83 Neigh | 0.028191 | 0.028191 | 0.028191 | 0.0 | 3.01 Comm | 0.02467 | 0.02467 | 0.02467 | 0.0 | 2.63 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.08 Other | | 0.0884 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120881 -410.05864 -410.05864 414.38478 -42.478654 -36.163471 1321.7965 -410.05864 0 120900 -410.06593 -410.06593 29.257597 8.283939 96.17371 -16.684858 -410.06593 0 121000 -410.0667 -410.0667 -1.5092119 -4.1892906 1.1437806 -1.4821257 -410.0667 0 121100 -410.0667 -410.0667 -0.87857638 -2.6950225 1.63827 -1.5789767 -410.0667 0 121200 -410.0667 -410.0667 -0.24863962 -0.093837967 -0.18682393 -0.46525697 -410.0667 0 121300 -410.0667 -410.0667 7.0951324e-05 -0.0010201282 0.0038471251 -0.002614143 -410.0667 0 121400 -410.0667 -410.0667 -4.619841e-05 -0.00010759601 -1.9622708e-05 -1.1376512e-05 -410.0667 0 121500 -410.0667 -410.0667 -7.3928121e-08 2.1478881e-07 -9.8883752e-07 5.5226435e-07 -410.0667 0 121600 -410.0667 -410.0667 1.0428666e-08 -6.4399245e-08 3.5525353e-08 6.0159889e-08 -410.0667 0 121700 -410.0667 -410.0667 -1.4921138e-08 -1.6836519e-08 -1.3949225e-08 -1.397767e-08 -410.0667 0 121729 -410.0667 -410.0667 1.7225326e-09 2.6090397e-09 -2.742246e-09 5.300804e-09 -410.0667 0 Loop time of 1.09839 on 1 procs for 848 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.05864064 -410.06670178 -410.06670178 Force two-norm initial, final = 1.19591 5.63714e-12 Force max component initial, final = 1.13139 4.53625e-12 Final line search alpha, max atom move = 1 4.53625e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92578 | 0.92578 | 0.92578 | 0.0 | 84.28 Neigh | 0.062509 | 0.062509 | 0.062509 | 0.0 | 5.69 Comm | 0.02525 | 0.02525 | 0.02525 | 0.0 | 2.30 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.08 Other | | 0.08384 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 121729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121729 -409.95878 -409.95878 425.96523 -74.60428 4.9459042 1347.5541 -409.95878 0 121800 -409.96679 -409.96679 10.431288 15.549616 7.9233279 7.8209209 -409.96679 0 121900 -409.96682 -409.96682 -2.4515276 0.20803596 -0.51719951 -7.0454192 -409.96682 0 122000 -409.96682 -409.96682 -0.13438053 -0.18730567 -0.26827058 0.052434678 -409.96682 0 122100 -409.96682 -409.96682 -0.076689915 0.49640125 -0.88419292 0.15772192 -409.96682 0 122200 -409.96682 -409.96682 -0.00035419882 0.0040449991 -0.0029630231 -0.0021445724 -409.96682 0 122234 -409.96682 -409.96682 -0.00012777769 -4.8694801e-05 0.00034927929 -0.00068391755 -409.96682 0 Loop time of 0.632625 on 1 procs for 505 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.958778158 -409.966820151 -409.966820151 Force two-norm initial, final = 1.21752 1.44544e-06 Force max component initial, final = 1.15382 5.85487e-07 Final line search alpha, max atom move = 1 5.85487e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50556 | 0.50556 | 0.50556 | 0.0 | 79.92 Neigh | 0.032716 | 0.032716 | 0.032716 | 0.0 | 5.17 Comm | 0.039535 | 0.039535 | 0.039535 | 0.0 | 6.25 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.07 Other | | 0.05427 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122234 -409.86618 -409.86618 416.11959 -94.159276 25.336655 1317.1814 -409.86618 0 122300 -409.87344 -409.87344 0.85143559 5.7181059 -13.519999 10.3562 -409.87344 0 122400 -409.87353 -409.87353 0.6360294 -0.17926087 1.4736093 0.61373978 -409.87353 0 122500 -409.87353 -409.87353 -2.1425859 -3.2265879 -2.0268178 -1.1743521 -409.87353 0 122600 -409.87353 -409.87353 -0.074827266 -0.090503962 0.21561406 -0.3495919 -409.87353 0 122700 -409.87353 -409.87353 -0.0092566242 -0.076008967 -0.020159481 0.068398575 -409.87353 0 122800 -409.87353 -409.87353 -0.0099873368 -0.0080446081 -0.0098571543 -0.012060248 -409.87353 0 122900 -409.87353 -409.87353 -0.0065147602 -0.0054320293 -0.0099179698 -0.0041942816 -409.87353 0 123000 -409.87353 -409.87353 -1.1626082e-07 -1.0104138e-07 -5.6072384e-08 -1.9166869e-07 -409.87353 0 123066 -409.87353 -409.87353 1.8887954e-08 2.2294921e-08 9.4994415e-09 2.48695e-08 -409.87353 0 Loop time of 0.857783 on 1 procs for 832 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 = -409.866182246 -409.873533348 -409.873533348 Force two-norm initial, final = 1.18825 6.64471e-11 Force max component initial, final = 1.12821 2.12983e-11 Final line search alpha, max atom move = 1 2.12983e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73344 | 0.73344 | 0.73344 | 0.0 | 85.50 Neigh | 0.025463 | 0.025463 | 0.025463 | 0.0 | 2.97 Comm | 0.02434 | 0.02434 | 0.02434 | 0.0 | 2.84 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.10 Other | | 0.0735 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123066 -409.7837 -409.7837 374.61771 -119.12097 26.070572 1216.9035 -409.7837 0 123100 -409.78955 -409.78955 -47.108435 -23.002548 -54.102328 -64.220428 -409.78955 0 123200 -409.78979 -409.78979 -1.8754384 4.9800453 1.8083698 -12.41473 -409.78979 0 123300 -409.78979 -409.78979 -1.4695874 1.903956 -1.4365924 -4.8761257 -409.78979 0 123400 -409.78979 -409.78979 -0.35988514 -0.6073539 0.52661 -0.99891153 -409.78979 0 123500 -409.78979 -409.78979 -0.17968666 0.39159364 -0.71534709 -0.21530651 -409.78979 0 123600 -409.78979 -409.78979 -0.005626114 -0.0030971474 -0.036343337 0.022562142 -409.78979 0 123657 -409.78979 -409.78979 0.0039922058 -0.016121589 0.002507894 0.025590313 -409.78979 0 Loop time of 0.882256 on 1 procs for 591 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.783702375 -409.789791123 -409.789791123 Force two-norm initial, final = 1.09813 3.15902e-05 Force max component initial, final = 1.04269 2.19238e-05 Final line search alpha, max atom move = 1 2.19238e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71539 | 0.71539 | 0.71539 | 0.0 | 81.09 Neigh | 0.04659 | 0.04659 | 0.04659 | 0.0 | 5.28 Comm | 0.034767 | 0.034767 | 0.034767 | 0.0 | 3.94 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.06 Other | | 0.08484 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123657 -409.71211 -409.71211 312.42261 -143.77099 17.710089 1063.3287 -409.71211 0 123700 -409.71655 -409.71655 33.205203 -4.3083052 141.94389 -38.019973 -409.71655 0 123800 -409.71671 -409.71671 0.087669117 1.3344316 -0.98183284 -0.089591421 -409.71671 0 123900 -409.71671 -409.71671 1.0026526 0.51732663 0.85289543 1.6377358 -409.71671 0 124000 -409.71671 -409.71671 -0.0012227963 0.0004919823 -0.021532203 0.017371832 -409.71671 0 124100 -409.71671 -409.71671 6.277347e-08 1.5959978e-07 -1.794073e-07 2.0812794e-07 -409.71671 0 124163 -409.71671 -409.71671 -1.355291e-08 -1.596143e-08 -6.8467835e-09 -1.7850515e-08 -409.71671 0 Loop time of 0.87241 on 1 procs for 506 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.712109487 -409.716708237 -409.716708237 Force two-norm initial, final = 0.962682 2.31138e-11 Force max component initial, final = 0.911403 1.52982e-11 Final line search alpha, max atom move = 1 1.52982e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74238 | 0.74238 | 0.74238 | 0.0 | 85.10 Neigh | 0.038135 | 0.038135 | 0.038135 | 0.0 | 4.37 Comm | 0.01699 | 0.01699 | 0.01699 | 0.0 | 1.95 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.06 Other | | 0.07425 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19918 ave 19918 max 19918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19918 Ave neighs/atom = 171.707 Neighbor list builds = 52 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124163 -409.65126 -409.65126 253.22051 -140.946 10.876763 889.73077 -409.65126 0 124200 -409.65433 -409.65433 -15.442509 -24.393587 -31.56515 9.6312113 -409.65433 0 124300 -409.65449 -409.65449 -0.71673129 -5.6205538 3.0537553 0.41660462 -409.65449 0 124400 -409.65449 -409.65449 -0.79684207 -1.4740573 -0.066359696 -0.85010924 -409.65449 0 124500 -409.65449 -409.65449 -0.14729071 0.10753885 -0.24342646 -0.30598453 -409.65449 0 124600 -409.65449 -409.65449 0.0059035205 -0.22669612 -0.014989843 0.25939653 -409.65449 0 124700 -409.65449 -409.65449 0.00017053416 0.00064387809 -0.00050753032 0.0003752547 -409.65449 0 124800 -409.65449 -409.65449 -4.7552744e-07 -1.671554e-06 7.2167321e-07 -4.7670156e-07 -409.65449 0 124885 -409.65449 -409.65449 9.3596947e-08 1.3993903e-07 3.0898592e-08 1.0995322e-07 -409.65449 0 Loop time of 1.10115 on 1 procs for 722 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.651259239 -409.654488641 -409.654488641 Force two-norm initial, final = 0.808078 1.55835e-10 Force max component initial, final = 0.762822 1.20022e-10 Final line search alpha, max atom move = 1 1.20022e-10 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86625 | 0.86625 | 0.86625 | 0.0 | 78.67 Neigh | 0.079538 | 0.079538 | 0.079538 | 0.0 | 7.22 Comm | 0.024529 | 0.024529 | 0.024529 | 0.0 | 2.23 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.07 Other | | 0.1299 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 124885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124885 -409.60111 -409.60111 209.74719 -97.796574 10.405032 716.63311 -409.60111 0 124900 -409.60297 -409.60297 -136.52823 -183.12459 -102.95254 -123.50757 -409.60297 0 125000 -409.60323 -409.60323 -2.4347211 -11.800194 1.1844869 3.3115436 -409.60323 0 125100 -409.60323 -409.60323 -0.42738631 -1.061575 -0.49817087 0.27758696 -409.60323 0 125200 -409.60323 -409.60323 -0.012495828 -0.17750865 0.059901987 0.080119185 -409.60323 0 125292 -409.60323 -409.60323 -5.1353643e-05 0.00041346292 0.00013312682 -0.00070065067 -409.60323 0 Loop time of 0.511171 on 1 procs for 407 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.601109016 -409.603231245 -409.603231245 Force two-norm initial, final = 0.649409 8.32186e-07 Force max component initial, final = 0.614558 6.00811e-07 Final line search alpha, max atom move = 1 6.00811e-07 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42989 | 0.42989 | 0.42989 | 0.0 | 84.10 Neigh | 0.026926 | 0.026926 | 0.026926 | 0.0 | 5.27 Comm | 0.014152 | 0.014152 | 0.014152 | 0.0 | 2.77 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.08 Other | | 0.0397 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 125292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125292 -409.56206 -409.56206 172.98989 -38.012012 12.302432 544.67924 -409.56206 0 125300 -409.563 -409.563 179.00667 27.997068 260.21541 248.80753 -409.563 0 125400 -409.56331 -409.56331 -0.13932457 0.47867023 -0.13527533 -0.76136861 -409.56331 0 125500 -409.56331 -409.56331 -0.30301034 -0.36724699 -0.43891967 -0.10286435 -409.56331 0 125600 -409.56331 -409.56331 -0.46259537 -0.015858227 -1.0956002 -0.27632772 -409.56331 0 125700 -409.56331 -409.56331 0.0035478047 0.017304531 0.010086793 -0.016747909 -409.56331 0 125800 -409.56331 -409.56331 -0.00033600243 -0.00085602983 -0.00036039004 0.00020841257 -409.56331 0 125900 -409.56331 -409.56331 8.8396582e-06 5.5888047e-06 6.6621192e-06 1.4268051e-05 -409.56331 0 126000 -409.56331 -409.56331 4.1149232e-09 3.7559581e-08 -1.2827577e-09 -2.3932054e-08 -409.56331 0 126059 -409.56331 -409.56331 -9.0009475e-09 -1.8782253e-08 9.2700052e-09 -1.7490594e-08 -409.56331 0 Loop time of 1.7618 on 1 procs for 767 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.562056073 -409.563311923 -409.563311923 Force two-norm initial, final = 0.49113 2.51822e-11 Force max component initial, final = 0.467188 1.61134e-11 Final line search alpha, max atom move = 1 1.61134e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5801 | 1.5801 | 1.5801 | 0.0 | 89.69 Neigh | 0.014907 | 0.014907 | 0.014907 | 0.0 | 0.85 Comm | 0.055838 | 0.055838 | 0.055838 | 0.0 | 3.17 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.05 Other | | 0.11 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 126059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126059 -409.53485 -409.53485 127.13021 2.3186905 10.103671 368.96828 -409.53485 0 126100 -409.53542 -409.53542 -5.6621334 -10.153454 -1.346277 -5.4866693 -409.53542 0 126200 -409.53544 -409.53544 -2.0710896 -3.0811311 -1.1162767 -2.015861 -409.53544 0 126300 -409.53544 -409.53544 0.052153917 0.33276513 0.15578267 -0.33208605 -409.53544 0 126400 -409.53544 -409.53544 0.0013690961 0.0026615826 0.034294741 -0.032849036 -409.53544 0 126500 -409.53544 -409.53544 -3.8422772e-05 -0.00087594401 0.00047875627 0.00028191943 -409.53544 0 126600 -409.53544 -409.53544 -2.3973688e-07 -7.4677449e-07 1.2501189e-07 -9.7448038e-08 -409.53544 0 126683 -409.53544 -409.53544 -1.5200841e-09 -6.6595227e-10 1.1401166e-09 -5.0344165e-09 -409.53544 0 Loop time of 0.984103 on 1 procs for 624 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.534846355 -409.535444631 -409.535444631 Force two-norm initial, final = 0.332529 7.38153e-12 Force max component initial, final = 0.316527 4.31885e-12 Final line search alpha, max atom move = 1 4.31885e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8623 | 0.8623 | 0.8623 | 0.0 | 87.62 Neigh | 0.031918 | 0.031918 | 0.031918 | 0.0 | 3.24 Comm | 0.020822 | 0.020822 | 0.020822 | 0.0 | 2.12 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.07 Other | | 0.06822 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126683 -409.52048 -409.52048 68.790946 14.378106 1.6772666 190.31746 -409.52048 0 126700 -409.52063 -409.52063 8.8345404 9.8764273 11.64195 4.9852445 -409.52063 0 126800 -409.52065 -409.52065 -0.032089419 0.38321329 -1.0535648 0.57408328 -409.52065 0 126900 -409.52065 -409.52065 0.023863907 0.4616374 -0.51000196 0.11995628 -409.52065 0 126953 -409.52065 -409.52065 -0.061974125 0.012046534 -0.095376333 -0.10259258 -409.52065 0 Loop time of 0.354337 on 1 procs for 270 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 = -409.52047696 -409.520647909 -409.520647909 Force two-norm initial, final = 0.172469 0.000121875 Force max component initial, final = 0.163287 8.80219e-05 Final line search alpha, max atom move = 1 8.80219e-05 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29374 | 0.29374 | 0.29374 | 0.0 | 82.90 Neigh | 0.013628 | 0.013628 | 0.013628 | 0.0 | 3.85 Comm | 0.015935 | 0.015935 | 0.015935 | 0.0 | 4.50 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.09 Other | | 0.03063 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126953 -409.51972 -409.51972 5.296058 13.840876 -11.580297 13.627596 -409.51972 0 127000 -409.51973 -409.51973 -1.7134592 -2.9551076 -0.38959657 -1.7956735 -409.51973 0 127100 -409.51973 -409.51973 -1.1230578 -1.7118284 -0.39531775 -1.2620273 -409.51973 0 127200 -409.51974 -409.51974 -0.81173041 -0.21079311 -0.82511801 -1.3992801 -409.51974 0 127300 -409.51974 -409.51974 -0.40284773 -0.23780624 -0.34915433 -0.62158261 -409.51974 0 127400 -409.51974 -409.51974 3.8225941e-05 0.00062675381 -0.00080608217 0.00029400619 -409.51974 0 127500 -409.51974 -409.51974 1.1200695e-08 -1.6638876e-07 6.9641563e-08 1.3034928e-07 -409.51974 0 127600 -409.51974 -409.51974 -2.9849377e-08 -1.2224813e-08 -3.0077199e-08 -4.7246119e-08 -409.51974 0 127639 -409.51974 -409.51974 4.7422888e-09 1.0341893e-08 8.2367752e-09 -4.3518016e-09 -409.51974 0 Loop time of 1.02122 on 1 procs for 686 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.519724891 -409.519735175 -409.519735175 Force two-norm initial, final = 0.023697 1.36477e-11 Force max component initial, final = 0.0118759 8.8736e-12 Final line search alpha, max atom move = 1 8.8736e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86973 | 0.86973 | 0.86973 | 0.0 | 85.17 Neigh | 0.001843 | 0.001843 | 0.001843 | 0.0 | 0.18 Comm | 0.037587 | 0.037587 | 0.037587 | 0.0 | 3.68 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.08 Other | | 0.1111 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127639 -409.53251 -409.53251 -57.903234 9.8806179 -24.626849 -158.96347 -409.53251 0 127700 -409.53264 -409.53264 -3.3588103 -5.8755399 -2.6944399 -1.5064511 -409.53264 0 127800 -409.53264 -409.53264 0.11357152 0.0017255189 0.079294622 0.25969443 -409.53264 0 127900 -409.53264 -409.53264 0.027811331 0.013153585 0.029621133 0.040659275 -409.53264 0 127930 -409.53264 -409.53264 0.0062135176 0.0061318666 0.0029931977 0.0095154884 -409.53264 0 Loop time of 0.318489 on 1 procs for 291 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.532514024 -409.532639978 -409.532639978 Force two-norm initial, final = 0.145714 1.02577e-05 Force max component initial, final = 0.136396 8.1646e-06 Final line search alpha, max atom move = 1 8.1646e-06 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26794 | 0.26794 | 0.26794 | 0.0 | 84.13 Neigh | 0.01329 | 0.01329 | 0.01329 | 0.0 | 4.17 Comm | 0.009423 | 0.009423 | 0.009423 | 0.0 | 2.96 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.02 Modify | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.09 Other | | 0.02749 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 127930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127930 -409.55792 -409.55792 -117.10714 11.082168 -33.121874 -329.28172 -409.55792 0 128000 -409.55842 -409.55842 4.4208223 3.3647954 -0.40800135 10.305673 -409.55842 0 128100 -409.55842 -409.55842 -0.15797578 -0.21669043 -0.097992154 -0.15924474 -409.55842 0 128192 -409.55842 -409.55842 0.055415775 0.074380809 0.04080605 0.051060464 -409.55842 0 Loop time of 0.428505 on 1 procs for 262 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.557918828 -409.558424332 -409.558424332 Force two-norm initial, final = 0.298306 8.56845e-05 Force max component initial, final = 0.282519 6.3809e-05 Final line search alpha, max atom move = 1 6.3809e-05 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34621 | 0.34621 | 0.34621 | 0.0 | 80.79 Neigh | 0.031512 | 0.031512 | 0.031512 | 0.0 | 7.35 Comm | 0.010504 | 0.010504 | 0.010504 | 0.0 | 2.45 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.08 Other | | 0.03991 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 128192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128192 -409.59493 -409.59493 -165.59534 36.971087 -34.76442 -498.9927 -409.59493 0 128200 -409.59576 -409.59576 39.342277 100.77994 -9.3398257 26.586714 -409.59576 0 128300 -409.59606 -409.59606 -21.400023 -22.232002 -17.018446 -24.949621 -409.59606 0 128400 -409.59606 -409.59606 -0.24208025 -0.27347216 -0.2325883 -0.22018028 -409.59606 0 128500 -409.59606 -409.59606 0.032454889 0.029687555 0.035046836 0.032630277 -409.59606 0 128600 -409.59606 -409.59606 -3.9082869e-06 -1.3423973e-05 -1.3037493e-05 1.4736605e-05 -409.59606 0 128680 -409.59606 -409.59606 -3.0946229e-08 -5.3362321e-09 -9.1540759e-08 4.0383045e-09 -409.59606 0 Loop time of 0.58712 on 1 procs for 488 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.59493416 -409.596062651 -409.596062651 Force two-norm initial, final = 0.45056 8.18148e-11 Force max component initial, final = 0.42808 7.8521e-11 Final line search alpha, max atom move = 1 7.8521e-11 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49167 | 0.49167 | 0.49167 | 0.0 | 83.74 Neigh | 0.024229 | 0.024229 | 0.024229 | 0.0 | 4.13 Comm | 0.017423 | 0.017423 | 0.017423 | 0.0 | 2.97 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.10 Other | | 0.05313 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 128680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128680 -409.64316 -409.64316 -206.85355 82.928008 -31.118869 -672.3698 -409.64316 0 128700 -409.64496 -409.64496 176.79908 192.50529 155.91069 181.98127 -409.64496 0 128800 -409.64515 -409.64515 -0.33233658 4.9170337 -3.3441683 -2.5698751 -409.64515 0 128900 -409.64515 -409.64515 0.53148401 0.41266411 0.89513906 0.28664886 -409.64515 0 129000 -409.64516 -409.64516 -0.049724884 0.070435067 -0.11781036 -0.10179936 -409.64516 0 129100 -409.64516 -409.64516 0.081737928 0.059011034 0.13650171 0.049701037 -409.64516 0 129200 -409.64516 -409.64516 0.0018556739 0.0055438298 -0.0016639429 0.0016871348 -409.64516 0 129300 -409.64516 -409.64516 0.00038070118 0.0020314445 -0.0030077615 0.0021184206 -409.64516 0 129400 -409.64516 -409.64516 -3.3883954e-05 -4.9807357e-05 -2.3797529e-05 -2.8046977e-05 -409.64516 0 129500 -409.64516 -409.64516 -2.0944416e-07 -1.8995305e-07 -1.8650626e-07 -2.5187317e-07 -409.64516 0 129532 -409.64516 -409.64516 -7.178231e-09 -1.3334737e-08 -1.2543162e-08 4.3432056e-09 -409.64516 0 Loop time of 1.1274 on 1 procs for 852 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.643155154 -409.645155096 -409.645155096 Force two-norm initial, final = 0.60724 1.73967e-11 Force max component initial, final = 0.576725 1.14344e-11 Final line search alpha, max atom move = 1 1.14344e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94968 | 0.94968 | 0.94968 | 0.0 | 84.24 Neigh | 0.029133 | 0.029133 | 0.029133 | 0.0 | 2.58 Comm | 0.042296 | 0.042296 | 0.042296 | 0.0 | 3.75 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.08 Other | | 0.1052 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129532 -409.70281 -409.70281 -252.25832 118.62771 -27.320557 -848.08212 -409.70281 0 129600 -409.7059 -409.7059 -14.088135 -8.8385338 -40.475512 7.049642 -409.7059 0 129700 -409.70596 -409.70596 -2.5723097 0.5582387 -8.4301832 0.15501524 -409.70596 0 129800 -409.70596 -409.70596 -1.0768532 -2.4496829 -0.44339109 -0.33748577 -409.70596 0 129900 -409.70596 -409.70596 0.5627018 0.55381105 0.53225692 0.60203744 -409.70596 0 130000 -409.70596 -409.70596 0.0036053136 0.010848092 -0.00050504246 0.00047289135 -409.70596 0 130100 -409.70596 -409.70596 -3.0484044e-05 -7.0306562e-05 -1.1999297e-06 -1.994564e-05 -409.70596 0 130200 -409.70596 -409.70596 -4.6964357e-08 -6.7714571e-06 1.6435033e-06 4.9870607e-06 -409.70596 0 130300 -409.70596 -409.70596 6.9304852e-09 -2.6717969e-08 6.2010701e-08 -1.4501277e-08 -409.70596 0 130302 -409.70596 -409.70596 1.0763706e-08 1.385991e-08 5.683569e-09 1.274764e-08 -409.70596 0 Loop time of 1.19531 on 1 procs for 770 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.70281352 -409.705957423 -409.705957423 Force two-norm initial, final = 0.765427 2.31306e-11 Force max component initial, final = 0.727291 1.18812e-11 Final line search alpha, max atom move = 1 1.18812e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98649 | 0.98649 | 0.98649 | 0.0 | 82.53 Neigh | 0.072456 | 0.072456 | 0.072456 | 0.0 | 6.06 Comm | 0.023349 | 0.023349 | 0.023349 | 0.0 | 1.95 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.06 Other | | 0.1121 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130302 -409.77453 -409.77453 -307.43244 120.22981 -28.845026 -1013.6821 -409.77453 0 130400 -409.77903 -409.77903 1.0031619 21.739396 -15.760513 -2.9693976 -409.77903 0 130500 -409.77905 -409.77905 -0.80834597 -1.6160724 -0.91069846 0.10173293 -409.77905 0 130600 -409.77905 -409.77905 0.11651371 0.26156074 -0.43741545 0.52539583 -409.77905 0 130700 -409.77905 -409.77905 -0.051800498 -0.12576752 -0.033652482 0.0040185092 -409.77905 0 130800 -409.77905 -409.77905 -0.00079330468 -0.00098977062 0.00048973754 -0.001879881 -409.77905 0 130836 -409.77905 -409.77905 -0.001364828 -0.0042383136 0.00061071609 -0.00046688651 -409.77905 0 Loop time of 0.620846 on 1 procs for 534 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.774527862 -409.77904653 -409.77904653 Force two-norm initial, final = 0.91191 4.10794e-06 Force max component initial, final = 0.869081 3.63203e-06 Final line search alpha, max atom move = 1 3.63203e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4964 | 0.4964 | 0.4964 | 0.0 | 79.96 Neigh | 0.032584 | 0.032584 | 0.032584 | 0.0 | 5.25 Comm | 0.030412 | 0.030412 | 0.030412 | 0.0 | 4.90 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.08 Other | | 0.06082 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130836 -409.85873 -409.85873 -362.82896 95.467568 -33.61425 -1150.3402 -409.85873 0 130900 -409.86458 -409.86458 -99.543545 -102.24124 -113.19238 -83.197013 -409.86458 0 131000 -409.86468 -409.86468 -0.37437722 -1.1875244 -0.54269375 0.60708647 -409.86468 0 131100 -409.86468 -409.86468 -1.0983938 -0.76663924 -2.7682235 0.23968123 -409.86468 0 131200 -409.86468 -409.86468 -0.48022745 1.3423843 -1.3131104 -1.4699563 -409.86468 0 131300 -409.86468 -409.86468 -0.040484022 0.066842777 -0.01988065 -0.16841419 -409.86468 0 131400 -409.86468 -409.86468 -4.3489709e-05 0.00024657628 -0.00084690588 0.00046986048 -409.86468 0 131500 -409.86468 -409.86468 4.7632049e-05 0.00025013565 2.3326938e-05 -0.00013056644 -409.86468 0 131600 -409.86468 -409.86468 4.7603542e-07 -1.036781e-06 2.824105e-07 2.1824768e-06 -409.86468 0 131619 -409.86468 -409.86468 -1.5731394e-09 -3.8335738e-10 6.2756904e-10 -4.9636298e-09 -409.86468 0 Loop time of 0.866999 on 1 procs for 783 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.858729788 -409.864678647 -409.864678647 Force two-norm initial, final = 1.03225 7.06559e-12 Force max component initial, final = 0.985939 4.25486e-12 Final line search alpha, max atom move = 1 4.25486e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74608 | 0.74608 | 0.74608 | 0.0 | 86.05 Neigh | 0.030576 | 0.030576 | 0.030576 | 0.0 | 3.53 Comm | 0.022962 | 0.022962 | 0.022962 | 0.0 | 2.65 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.08 Other | | 0.06652 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 131619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131619 -409.95486 -409.95486 -402.67535 66.79738 -33.066382 -1241.757 -409.95486 0 131700 -409.96183 -409.96183 -8.7704216 -7.4819734 19.736975 -38.566266 -409.96183 0 131800 -409.96202 -409.96202 -3.1074108 -5.1280775 -1.8384279 -2.355727 -409.96202 0 131900 -409.96203 -409.96203 -0.74669483 0.3164554 -2.028149 -0.52839092 -409.96203 0 132000 -409.96203 -409.96203 -0.60811848 -0.73040013 -1.0859402 -0.0080151389 -409.96203 0 132100 -409.96203 -409.96203 -0.003325712 -0.0073413694 -0.0059608743 0.0033251076 -409.96203 0 132200 -409.96203 -409.96203 -0.00019154023 -0.00024331417 -0.00012858125 -0.00020272526 -409.96203 0 132300 -409.96203 -409.96203 -9.6357071e-06 -1.032668e-05 -7.8944429e-06 -1.0685998e-05 -409.96203 0 132400 -409.96203 -409.96203 -6.304458e-08 -4.4122255e-08 -9.0805116e-08 -5.4206371e-08 -409.96203 0 132443 -409.96203 -409.96203 1.4420803e-09 1.7810327e-09 -2.6875625e-10 2.8139643e-09 -409.96203 0 Loop time of 0.872505 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 = -409.954864251 -409.9620262 -409.9620262 Force two-norm initial, final = 1.11415 3.09018e-12 Force max component initial, final = 1.06391 2.41134e-12 Final line search alpha, max atom move = 1 2.41134e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71002 | 0.71002 | 0.71002 | 0.0 | 81.38 Neigh | 0.061502 | 0.061502 | 0.061502 | 0.0 | 7.05 Comm | 0.027106 | 0.027106 | 0.027106 | 0.0 | 3.11 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.09 Other | | 0.0729 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 129 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132443 -410.06059 -410.06059 -416.18269 44.506308 -16.240554 -1276.8138 -410.06059 0 132500 -410.06833 -410.06833 49.368546 62.158718 44.069363 41.877556 -410.06833 0 132600 -410.06847 -410.06847 1.131092 2.2582808 1.2950612 -0.16006596 -410.06847 0 132700 -410.06847 -410.06847 0.88283586 0.36246455 0.6132333 1.6728097 -410.06847 0 132800 -410.06847 -410.06847 -0.83207732 -2.9974996 -1.7538541 2.2551218 -410.06847 0 132900 -410.06847 -410.06847 -0.43033354 -1.3110289 0.32861626 -0.30858797 -410.06847 0 133000 -410.06847 -410.06847 -0.049478743 0.081762922 -0.21380547 -0.016393684 -410.06847 0 133100 -410.06847 -410.06847 -0.081285519 -0.13899893 -0.034891094 -0.069966537 -410.06847 0 133200 -410.06847 -410.06847 -5.3519801e-05 0.00022659695 0.0008630049 -0.0012501613 -410.06847 0 133300 -410.06847 -410.06847 -4.7964305e-05 -4.8725909e-05 -7.8360321e-05 -1.6806685e-05 -410.06847 0 133400 -410.06847 -410.06847 1.1424463e-07 6.5023764e-08 1.6681499e-07 1.1089513e-07 -410.06847 0 133500 -410.06847 -410.06847 4.5738836e-10 1.2142116e-09 -9.8953414e-11 2.5690686e-10 -410.06847 0 133502 -410.06847 -410.06847 3.4378335e-08 1.9101924e-09 6.7910968e-08 3.3313843e-08 -410.06847 0 Loop time of 1.60999 on 1 procs for 1059 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.06059414 -410.068471846 -410.068471846 Force two-norm initial, final = 1.14722 6.50188e-11 Force max component initial, final = 1.09353 5.81413e-11 Final line search alpha, max atom move = 1 5.81413e-11 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3908 | 1.3908 | 1.3908 | 0.0 | 86.39 Neigh | 0.046772 | 0.046772 | 0.046772 | 0.0 | 2.91 Comm | 0.050974 | 0.050974 | 0.050974 | 0.0 | 3.17 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.001215 | 0.001215 | 0.001215 | 0.0 | 0.08 Other | | 0.12 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 133502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133502 -410.17129 -410.17129 -400.33245 25.439489 22.090221 -1248.5271 -410.17129 0 133600 -410.17912 -410.17912 -2.2779974 -11.54789 -3.2426538 7.9565519 -410.17912 0 133700 -410.17917 -410.17917 1.8701285 2.5709898 1.781486 1.2579098 -410.17917 0 133800 -410.17917 -410.17917 -1.0604301 -0.67716483 -2.0850194 -0.41910622 -410.17917 0 133900 -410.17917 -410.17917 0.70197859 0.65480065 1.141789 0.30934609 -410.17917 0 134000 -410.17917 -410.17917 -0.0027420209 -0.013998962 0.018171794 -0.012398894 -410.17917 0 134100 -410.17917 -410.17917 8.1414863e-05 4.723138e-05 0.0001304675 6.6545712e-05 -410.17917 0 134200 -410.17917 -410.17917 -7.5707528e-07 9.6120654e-06 -1.5375809e-05 3.4925177e-06 -410.17917 0 134300 -410.17917 -410.17917 2.0550221e-09 -3.3121527e-08 -1.479439e-08 5.4080983e-08 -410.17917 0 134315 -410.17917 -410.17917 -4.3877445e-09 -8.9696024e-09 2.7480534e-09 -6.9416845e-09 -410.17917 0 Loop time of 1.05239 on 1 procs for 813 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.1712947 -410.17917029 -410.17917029 Force two-norm initial, final = 1.12465 1.12543e-11 Force max component initial, final = 1.0689 7.67491e-12 Final line search alpha, max atom move = 1 7.67491e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84098 | 0.84098 | 0.84098 | 0.0 | 79.91 Neigh | 0.037668 | 0.037668 | 0.037668 | 0.0 | 3.58 Comm | 0.043758 | 0.043758 | 0.043758 | 0.0 | 4.16 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.09 Other | | 0.1289 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 134315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134315 -410.2802 -410.2802 -359.54959 -3.722036 78.040605 -1152.9673 -410.2802 0 134400 -410.28724 -410.28724 -1.3941768 9.1816522 -10.279472 -3.0847112 -410.28724 0 134500 -410.28725 -410.28725 -1.8719758 -2.3314706 -1.4729072 -1.8115497 -410.28725 0 134600 -410.28725 -410.28725 -0.190209 -0.19963564 -0.23438456 -0.1366068 -410.28725 0 134700 -410.28725 -410.28725 8.238333e-05 0.002015366 0.0021165763 -0.0038847922 -410.28725 0 134800 -410.28725 -410.28725 1.4347291e-07 -7.9347064e-07 1.2126772e-06 1.1212212e-08 -410.28725 0 134900 -410.28725 -410.28725 -1.0285437e-08 -1.305198e-07 6.2561944e-08 3.7101541e-08 -410.28725 0 134955 -410.28725 -410.28725 6.2470902e-09 6.9473846e-09 -3.4243419e-09 1.5218228e-08 -410.28725 0 Loop time of 1.03838 on 1 procs for 640 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.280196346 -410.287253382 -410.287253382 Force two-norm initial, final = 1.04365 1.47188e-11 Force max component initial, final = 0.986748 1.30274e-11 Final line search alpha, max atom move = 1 1.30274e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89948 | 0.89948 | 0.89948 | 0.0 | 86.62 Neigh | 0.035428 | 0.035428 | 0.035428 | 0.0 | 3.41 Comm | 0.022214 | 0.022214 | 0.022214 | 0.0 | 2.14 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.07 Other | | 0.08045 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 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 : 134955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134955 -410.3792 -410.3792 -301.15116 -53.126254 142.43045 -992.75766 -410.3792 0 135000 -410.38455 -410.38455 6.8481262 -28.362758 62.312985 -13.405849 -410.38455 0 135100 -410.38471 -410.38471 2.2678658 -3.4496603 -1.5217051 11.774963 -410.38471 0 135200 -410.38471 -410.38471 -0.83470997 -1.6730354 2.6984217 -3.5295163 -410.38471 0 135300 -410.38471 -410.38471 0.2890029 -1.225571 0.40043393 1.6921458 -410.38471 0 135400 -410.38471 -410.38471 0.27184865 0.2223689 0.36560422 0.22757282 -410.38471 0 135500 -410.38471 -410.38471 0.011567162 0.040440139 0.020048723 -0.025787376 -410.38471 0 135600 -410.38471 -410.38471 2.3486408e-05 -0.00091107974 0.0011665433 -0.00018500432 -410.38471 0 135684 -410.38471 -410.38471 0.0015421515 0.0016019081 0.0015571627 0.0014673836 -410.38471 0 Loop time of 1.21754 on 1 procs for 729 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.379200604 -410.384714585 -410.384714585 Force two-norm initial, final = 0.909138 2.36479e-06 Force max component initial, final = 0.849383 1.37006e-06 Final line search alpha, max atom move = 1 1.37006e-06 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0356 | 1.0356 | 1.0356 | 0.0 | 85.06 Neigh | 0.066382 | 0.066382 | 0.066382 | 0.0 | 5.45 Comm | 0.040544 | 0.040544 | 0.040544 | 0.0 | 3.33 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.07 Other | | 0.07406 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19746 ave 19746 max 19746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19746 Ave neighs/atom = 170.224 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135684 -410.4602 -410.4602 -230.10143 -121.58605 206.92953 -775.64778 -410.4602 0 135700 -410.46335 -410.46335 -1.5183215 33.036819 -14.051768 -23.540016 -410.46335 0 135800 -410.46375 -410.46375 -0.39684496 0.4741846 -0.94267057 -0.72204891 -410.46375 0 135900 -410.46375 -410.46375 1.9181147 3.5229836 -0.2382895 2.46965 -410.46375 0 136000 -410.46375 -410.46375 0.21251163 -0.38362369 0.39829523 0.62286333 -410.46375 0 136100 -410.46375 -410.46375 -0.024940021 0.058745555 -0.056885273 -0.076680343 -410.46375 0 136200 -410.46375 -410.46375 0.0065484468 -0.0025181268 0.10294813 -0.080784662 -410.46375 0 136220 -410.46375 -410.46375 -0.021314365 -0.03145475 -0.0080496627 -0.024438682 -410.46375 0 Loop time of 0.632248 on 1 procs for 536 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.460199876 -410.463753896 -410.463753896 Force two-norm initial, final = 0.734735 4.03686e-05 Force max component initial, final = 0.663469 2.69001e-05 Final line search alpha, max atom move = 1 2.69001e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53471 | 0.53471 | 0.53471 | 0.0 | 84.57 Neigh | 0.017085 | 0.017085 | 0.017085 | 0.0 | 2.70 Comm | 0.026316 | 0.026316 | 0.026316 | 0.0 | 4.16 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.09 Other | | 0.05343 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136220 -410.5167 -410.5167 -150.16009 -199.50774 265.15034 -516.12288 -410.5167 0 136300 -410.51838 -410.51838 35.739576 47.719467 27.340373 32.158888 -410.51838 0 136400 -410.51839 -410.51839 -0.40594479 -0.79990837 -0.95999146 0.54206548 -410.51839 0 136500 -410.51839 -410.51839 -1.2082605 -2.5041822 -1.1785764 0.057977122 -410.51839 0 136600 -410.51839 -410.51839 0.83300216 1.0023596 0.80318583 0.69346103 -410.51839 0 136700 -410.51839 -410.51839 0.0012200888 0.0010997119 0.0042508155 -0.001690261 -410.51839 0 136730 -410.51839 -410.51839 0.023187709 0.023103098 0.026157238 0.020302792 -410.51839 0 Loop time of 0.639875 on 1 procs for 510 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.516699099 -410.51839337 -410.51839337 Force two-norm initial, final = 0.550363 3.52996e-05 Force max component initial, final = 0.4414 2.23623e-05 Final line search alpha, max atom move = 1 2.23623e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51473 | 0.51473 | 0.51473 | 0.0 | 80.44 Neigh | 0.025419 | 0.025419 | 0.025419 | 0.0 | 3.97 Comm | 0.017462 | 0.017462 | 0.017462 | 0.0 | 2.73 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.09 Other | | 0.0816 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4331 ave 4331 max 4331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 136730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136730 -410.54553 -410.54553 -68.685254 -274.55646 311.10233 -242.60163 -410.54553 0 136800 -410.54599 -410.54599 12.232592 33.798255 -4.9082097 7.8077304 -410.54599 0 136900 -410.546 -410.546 -0.21343882 -0.76008613 -0.79187747 0.91164715 -410.546 0 137000 -410.546 -410.546 0.042927788 0.018915188 0.175854 -0.065985826 -410.546 0 137100 -410.546 -410.546 -0.0057758891 -0.0062002336 -0.0056736143 -0.0054538193 -410.546 0 137200 -410.546 -410.546 -1.3028897e-06 -1.3454887e-06 -1.2731006e-06 -1.29008e-06 -410.546 0 137300 -410.546 -410.546 -1.9190247e-09 -1.1447014e-09 -1.7086126e-09 -2.9037602e-09 -410.546 0 137334 -410.546 -410.546 -5.0221472e-09 -4.5027123e-09 -1.2783373e-09 -9.2853921e-09 -410.546 0 Loop time of 1.20867 on 1 procs for 604 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.54552542 -410.546001006 -410.546001006 Force two-norm initial, final = 0.419645 9.2928e-12 Force max component initial, final = 0.266032 7.94079e-12 Final line search alpha, max atom move = 1 7.94079e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0583 | 1.0583 | 1.0583 | 0.0 | 87.56 Neigh | 0.038358 | 0.038358 | 0.038358 | 0.0 | 3.17 Comm | 0.020523 | 0.020523 | 0.020523 | 0.0 | 1.70 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.06 Other | | 0.09061 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19754 ave 19754 max 19754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19754 Ave neighs/atom = 170.293 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 : 137334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137334 -410.54784 -410.54784 3.3091959 -335.44175 340.13769 5.2316506 -410.54784 0 137400 -410.54795 -410.54795 0.50574332 -0.36619082 -1.0137032 2.897124 -410.54795 0 137500 -410.54795 -410.54795 0.095471386 -0.0075804772 -0.16192146 0.4559161 -410.54795 0 137600 -410.54795 -410.54795 -0.0075812379 -0.0054270883 0.0059881429 -0.023304768 -410.54795 0 137611 -410.54795 -410.54795 0.002023326 0.012685436 -0.022857197 0.016241739 -410.54795 0 Loop time of 0.291335 on 1 procs for 277 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.547844274 -410.547947916 -410.547947916 Force two-norm initial, final = 0.409003 3.35476e-05 Force max component initial, final = 0.290846 1.95392e-05 Final line search alpha, max atom move = 1 1.95392e-05 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24458 | 0.24458 | 0.24458 | 0.0 | 83.95 Neigh | 0.001631 | 0.001631 | 0.001631 | 0.0 | 0.56 Comm | 0.020463 | 0.020463 | 0.020463 | 0.0 | 7.02 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.09 Other | | 0.02435 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19738 ave 19738 max 19738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19738 Ave neighs/atom = 170.155 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 : 137611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137611 -410.52193 -410.52193 66.836307 8.5499613 -44.567575 236.52653 -410.52193 0 137700 -410.52228 -410.52228 0.96826629 2.8333873 0.13620371 -0.064792134 -410.52228 0 137800 -410.52228 -410.52228 0.99249448 1.7734263 -0.20247509 1.4065322 -410.52228 0 137900 -410.52228 -410.52228 0.0057959885 0.011509411 0.0038122412 0.0020663136 -410.52228 0 138000 -410.52228 -410.52228 0.00094134976 0.0042827906 -0.0022561636 0.00079742231 -410.52228 0 138072 -410.52228 -410.52228 1.8292145e-08 5.8179708e-07 -5.6921727e-07 4.2296625e-08 -410.52228 0 Loop time of 0.523417 on 1 procs for 461 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.521928332 -410.522281281 -410.522281281 Force two-norm initial, final = 0.220677 8.3828e-10 Force max component initial, final = 0.20225 4.97516e-10 Final line search alpha, max atom move = 1 4.97516e-10 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45457 | 0.45457 | 0.45457 | 0.0 | 86.85 Neigh | 0.0079393 | 0.0079393 | 0.0079393 | 0.0 | 1.52 Comm | 0.012941 | 0.012941 | 0.012941 | 0.0 | 2.47 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.08 Other | | 0.04748 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19770 ave 19770 max 19770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19770 Ave neighs/atom = 170.431 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 : 138072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138072 -410.49792 -410.49792 75.0271 -363.59269 331.46409 257.20991 -410.49792 0 138100 -410.49836 -410.49836 4.5241119 6.4580132 17.00907 -9.8947475 -410.49836 0 138200 -410.49838 -410.49838 3.9963479 4.1411313 4.5343276 3.313585 -410.49838 0 138300 -410.49838 -410.49838 0.15157674 0.52436612 0.26529556 -0.33493146 -410.49838 0 138400 -410.49838 -410.49838 0.88779133 0.88045012 1.4845708 0.29835304 -410.49838 0 138500 -410.49838 -410.49838 0.029972453 0.15059149 0.19608864 -0.25676277 -410.49838 0 138600 -410.49838 -410.49838 1.1032124e-05 4.8674713e-05 5.6503121e-05 -7.2081462e-05 -410.49838 0 138700 -410.49838 -410.49838 3.6043514e-08 2.8091677e-07 -1.8448043e-07 1.1694201e-08 -410.49838 0 138800 -410.49838 -410.49838 -3.3442858e-08 -3.4442648e-08 -3.5782474e-08 -3.0103452e-08 -410.49838 0 138863 -410.49838 -410.49838 1.34183e-08 2.3940427e-08 -6.3659989e-09 2.2680471e-08 -410.49838 0 Loop time of 0.902994 on 1 procs for 791 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.497922926 -410.498378511 -410.498378511 Force two-norm initial, final = 0.481486 2.96722e-11 Force max component initial, final = 0.310917 2.04798e-11 Final line search alpha, max atom move = 1 2.04798e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79093 | 0.79093 | 0.79093 | 0.0 | 87.59 Neigh | 0.0072141 | 0.0072141 | 0.0072141 | 0.0 | 0.80 Comm | 0.022036 | 0.022036 | 0.022036 | 0.0 | 2.44 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.09 Other | | 0.08188 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19754 ave 19754 max 19754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19754 Ave neighs/atom = 170.293 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 : 138863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138863 -410.46008 -410.46008 108.03231 -370.46845 320.23483 374.33055 -410.46008 0 138900 -410.46092 -410.46092 -0.37305561 -29.965181 -4.0596804 32.905694 -410.46092 0 139000 -410.46095 -410.46095 0.82429721 0.98733764 -0.75821877 2.2437728 -410.46095 0 139100 -410.46095 -410.46095 0.1488975 0.090019761 0.15301487 0.20365786 -410.46095 0 139200 -410.46095 -410.46095 0.060294282 0.066268658 0.064703936 0.049910253 -410.46095 0 139300 -410.46095 -410.46095 0.0019049292 0.0014518709 0.0020850582 0.0021778586 -410.46095 0 139400 -410.46095 -410.46095 1.1977263e-06 -2.5183978e-07 -7.6414028e-07 4.6091589e-06 -410.46095 0 139472 -410.46095 -410.46095 2.5097461e-08 -2.6105278e-09 3.0457415e-08 4.7445496e-08 -410.46095 0 Loop time of 0.611855 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 = -410.460079817 -410.460950421 -410.460950421 Force two-norm initial, final = 0.54046 4.83932e-11 Force max component initial, final = 0.320116 4.05697e-11 Final line search alpha, max atom move = 1 4.05697e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52763 | 0.52763 | 0.52763 | 0.0 | 86.23 Neigh | 0.011606 | 0.011606 | 0.011606 | 0.0 | 1.90 Comm | 0.017619 | 0.017619 | 0.017619 | 0.0 | 2.88 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.10 Other | | 0.0543 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19770 ave 19770 max 19770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19770 Ave neighs/atom = 170.431 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139472 -410.41562 -410.41562 131.02495 -336.24909 292.32599 436.99793 -410.41562 0 139500 -410.41669 -410.41669 -31.250583 -5.837049 -83.351268 -4.563433 -410.41669 0 139600 -410.41673 -410.41673 -1.1293784 -0.71027235 1.8958243 -4.5736871 -410.41673 0 139700 -410.41674 -410.41674 3.4110451 0.7218842 4.9687411 4.54251 -410.41674 0 139800 -410.41674 -410.41674 -0.51018381 -0.76129453 -1.916068 1.1468111 -410.41674 0 139900 -410.41674 -410.41674 0.017675837 0.01221825 0.019375891 0.021433369 -410.41674 0 140000 -410.41674 -410.41674 0.00059395941 0.0002804621 0.00065963683 0.0008417793 -410.41674 0 140100 -410.41674 -410.41674 9.2517162e-07 9.8997447e-07 7.8975426e-07 9.9578614e-07 -410.41674 0 140200 -410.41674 -410.41674 3.1653565e-09 8.8051956e-09 -5.9643784e-09 6.6552522e-09 -410.41674 0 140209 -410.41674 -410.41674 1.2840934e-08 2.2606291e-09 1.6736994e-08 1.952518e-08 -410.41674 0 Loop time of 1.47925 on 1 procs for 737 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.415621513 -410.416735645 -410.416735645 Force two-norm initial, final = 0.551379 2.30797e-11 Force max component initial, final = 0.373735 1.66967e-11 Final line search alpha, max atom move = 1 1.66967e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2822 | 1.2822 | 1.2822 | 0.0 | 86.68 Neigh | 0.018341 | 0.018341 | 0.018341 | 0.0 | 1.24 Comm | 0.021876 | 0.021876 | 0.021876 | 0.0 | 1.48 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.05 Other | | 0.1559 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 140209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140209 -410.37067 -410.37067 153.53233 -250.44888 252.92078 458.12509 -410.37067 0 140300 -410.3718 -410.3718 0.26641876 -1.3251244 1.6807307 0.44364994 -410.3718 0 140400 -410.3718 -410.3718 0.016316762 -0.045682009 0.058198043 0.03643425 -410.3718 0 140500 -410.3718 -410.3718 0.12510861 0.43964847 0.22882477 -0.2931474 -410.3718 0 140596 -410.3718 -410.3718 0.0030859413 0.0098382058 0.0016494085 -0.0022297904 -410.3718 0 Loop time of 0.416009 on 1 procs for 387 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.370667733 -410.371802258 -410.371802258 Force two-norm initial, final = 0.515683 1.73612e-05 Force max component initial, final = 0.39184 8.41746e-06 Final line search alpha, max atom move = 1 8.41746e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35587 | 0.35587 | 0.35587 | 0.0 | 85.54 Neigh | 0.016763 | 0.016763 | 0.016763 | 0.0 | 4.03 Comm | 0.011225 | 0.011225 | 0.011225 | 0.0 | 2.70 Output | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.01 Modify | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.08 Other | | 0.03174 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19738 ave 19738 max 19738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19738 Ave neighs/atom = 170.155 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 : 140596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140596 -410.33001 -410.33001 175.31169 -123.0532 207.03231 441.95595 -410.33001 0 140600 -410.33029 -410.33029 -336.77649 -397.66915 -692.41809 79.757779 -410.33029 0 140700 -410.33098 -410.33098 -0.18038622 0.18698059 -0.68748291 -0.040656341 -410.33098 0 140800 -410.33098 -410.33098 -0.21488069 -0.079305093 -0.36097195 -0.20436503 -410.33098 0 140900 -410.33098 -410.33098 -0.0011731727 0.063120272 -0.038018173 -0.028621618 -410.33098 0 141000 -410.33098 -410.33098 4.897295e-05 0.00019220013 0.00018140004 -0.00022668132 -410.33098 0 141100 -410.33098 -410.33098 8.643927e-09 1.0248353e-08 -3.3801604e-08 4.9485032e-08 -410.33098 0 141138 -410.33098 -410.33098 1.0306211e-08 -1.4139859e-08 1.7370492e-08 2.7688001e-08 -410.33098 0 Loop time of 0.661046 on 1 procs for 542 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.330008931 -410.33098137 -410.33098137 Force two-norm initial, final = 0.449507 3.20467e-11 Force max component initial, final = 0.378052 2.36832e-11 Final line search alpha, max atom move = 1 2.36832e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56914 | 0.56914 | 0.56914 | 0.0 | 86.10 Neigh | 0.014964 | 0.014964 | 0.014964 | 0.0 | 2.26 Comm | 0.029518 | 0.029518 | 0.029518 | 0.0 | 4.47 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.08 Other | | 0.0468 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 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 : 141138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141138 -410.29707 -410.29707 182.36876 3.6578825 156.83002 386.61836 -410.29707 0 141200 -410.29775 -410.29775 -1.1129114 -2.9564401 -4.1585789 3.7762846 -410.29775 0 141300 -410.29776 -410.29776 -0.055499047 -0.50069123 -0.065359138 0.39955323 -410.29776 0 141400 -410.29776 -410.29776 0.063179703 -0.021113997 0.4422864 -0.2316333 -410.29776 0 141500 -410.29776 -410.29776 0.00018142265 -0.0037254951 -0.012937417 0.01720718 -410.29776 0 141600 -410.29776 -410.29776 4.7328936e-08 -6.0800471e-08 3.683467e-07 -1.6555942e-07 -410.29776 0 141680 -410.29776 -410.29776 -3.5309815e-08 -4.9043177e-08 -1.6437059e-08 -4.0449208e-08 -410.29776 0 Loop time of 0.583431 on 1 procs for 542 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.297073218 -410.297762201 -410.297762201 Force two-norm initial, final = 0.372612 5.69124e-11 Force max component initial, final = 0.330759 4.19641e-11 Final line search alpha, max atom move = 1 4.19641e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50945 | 0.50945 | 0.50945 | 0.0 | 87.32 Neigh | 0.011594 | 0.011594 | 0.011594 | 0.0 | 1.99 Comm | 0.015216 | 0.015216 | 0.015216 | 0.0 | 2.61 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.09 Other | | 0.04657 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 141680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141680 -410.27424 -410.27424 155.30588 73.567599 101.15382 291.1962 -410.27424 0 141700 -410.27457 -410.27457 -20.609879 -48.491222 20.371235 -33.70965 -410.27457 0 141800 -410.27459 -410.27459 -2.2679298 0.5254306 -2.6247714 -4.7044487 -410.27459 0 141900 -410.2746 -410.2746 -1.8390127 -1.6709333 -2.9843239 -0.861781 -410.2746 0 142000 -410.2746 -410.2746 -0.81848696 -0.88980565 0.19813209 -1.7637873 -410.2746 0 142100 -410.2746 -410.2746 -0.33449575 -0.50001431 -0.78044977 0.27697682 -410.2746 0 142110 -410.2746 -410.2746 0.043971417 0.024631646 0.0012089133 0.10607369 -410.2746 0 Loop time of 0.415221 on 1 procs for 430 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 = -410.274239459 -410.274596743 -410.274596743 Force two-norm initial, final = 0.281176 0.000129187 Force max component initial, final = 0.249158 9.07611e-05 Final line search alpha, max atom move = 1 9.07611e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35577 | 0.35577 | 0.35577 | 0.0 | 85.68 Neigh | 0.011337 | 0.011337 | 0.011337 | 0.0 | 2.73 Comm | 0.012094 | 0.012094 | 0.012094 | 0.0 | 2.91 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.10 Other | | 0.03551 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142110 -410.26297 -410.26297 87.748679 60.910224 38.769339 163.56647 -410.26297 0 142200 -410.26306 -410.26306 0.69643225 0.46591105 0.74985849 0.8735272 -410.26306 0 142300 -410.26306 -410.26306 0.44431472 0.35410107 0.53297396 0.44586912 -410.26306 0 142400 -410.26306 -410.26306 0.10640657 0.13943116 0.099820721 0.079967842 -410.26306 0 142500 -410.26306 -410.26306 -0.26379625 -0.13271708 -0.23071504 -0.42795663 -410.26306 0 142600 -410.26306 -410.26306 -5.6692942e-05 -0.00031738574 -0.0001821866 0.00032949352 -410.26306 0 142700 -410.26306 -410.26306 -6.7448735e-05 -0.00082776903 0.00040985391 0.00021556891 -410.26306 0 142800 -410.26306 -410.26306 -6.1603463e-05 -4.8991104e-05 -5.7021113e-05 -7.8798172e-05 -410.26306 0 142900 -410.26306 -410.26306 3.802594e-09 1.4622491e-09 7.416882e-08 -6.4223287e-08 -410.26306 0 142929 -410.26306 -410.26306 1.1634921e-08 6.139301e-09 1.4105742e-08 1.465972e-08 -410.26306 0 Loop time of 0.860275 on 1 procs for 819 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 = -410.262972639 -410.263064432 -410.263064432 Force two-norm initial, final = 0.156798 1.95901e-11 Force max component initial, final = 0.13997 1.25449e-11 Final line search alpha, max atom move = 1 1.25449e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74652 | 0.74652 | 0.74652 | 0.0 | 86.78 Neigh | 0.016169 | 0.016169 | 0.016169 | 0.0 | 1.88 Comm | 0.023855 | 0.023855 | 0.023855 | 0.0 | 2.77 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.10 Other | | 0.07275 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 142929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142929 -410.2636 -410.2636 -2.9833899 -0.93228419 -26.687584 18.669698 -410.2636 0 143000 -410.26362 -410.26362 0.029311515 0.087470556 0.070813977 -0.070349986 -410.26362 0 143100 -410.26362 -410.26362 0.078252316 0.099316177 0.1880331 -0.052592332 -410.26362 0 143200 -410.26362 -410.26362 0.23733763 0.030561379 0.2502339 0.43121762 -410.26362 0 143300 -410.26362 -410.26362 0.022141857 -0.017293808 0.085888341 -0.0021689612 -410.26362 0 143400 -410.26362 -410.26362 0.002135272 0.00050011015 0.0038491147 0.0020565911 -410.26362 0 143500 -410.26362 -410.26362 1.5465759e-06 -1.3414375e-05 -1.2128589e-05 3.0182691e-05 -410.26362 0 143600 -410.26362 -410.26362 2.8605061e-08 2.1564356e-08 4.8379353e-08 1.5871474e-08 -410.26362 0 143700 -410.26362 -410.26362 4.1350537e-08 3.1233706e-08 4.0713803e-08 5.2104103e-08 -410.26362 0 143766 -410.26362 -410.26362 -1.1075833e-09 1.0070365e-11 -1.1421188e-10 -3.2186085e-09 -410.26362 0 Loop time of 0.956043 on 1 procs for 837 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.263598781 -410.263616099 -410.263616099 Force two-norm initial, final = 0.0341117 3.64871e-12 Force max component initial, final = 0.022839 2.75441e-12 Final line search alpha, max atom move = 1 2.75441e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84655 | 0.84655 | 0.84655 | 0.0 | 88.55 Neigh | 0.0025673 | 0.0025673 | 0.0025673 | 0.0 | 0.27 Comm | 0.023392 | 0.023392 | 0.023392 | 0.0 | 2.45 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.09 Other | | 0.08249 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143766 -410.2753 -410.2753 -84.004645 -38.910246 -87.609657 -125.49403 -410.2753 0 143800 -410.27546 -410.27546 -1.8753037 -0.49595084 -1.9078897 -3.2220706 -410.27546 0 143900 -410.27546 -410.27546 -0.91296632 -0.76441391 0.59336383 -2.5678489 -410.27546 0 144000 -410.27546 -410.27546 -0.12425611 0.065533816 0.63265155 -1.0709537 -410.27546 0 144100 -410.27546 -410.27546 0.45690813 0.23633531 0.77456153 0.35982756 -410.27546 0 144200 -410.27546 -410.27546 -0.010178655 -0.07707364 0.069511772 -0.022974098 -410.27546 0 144300 -410.27546 -410.27546 -9.3898836e-05 -0.0007822157 0.00016545861 0.00033506058 -410.27546 0 144400 -410.27546 -410.27546 -1.7217003e-05 -2.326838e-05 -1.3457638e-05 -1.4924992e-05 -410.27546 0 144500 -410.27546 -410.27546 4.1975799e-07 1.3515176e-06 -3.7711015e-07 2.8486654e-07 -410.27546 0 144563 -410.27546 -410.27546 6.2064198e-09 -1.7482226e-08 8.3661982e-09 2.7735287e-08 -410.27546 0 Loop time of 0.939124 on 1 procs for 797 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.275296354 -410.275463916 -410.275463916 Force two-norm initial, final = 0.146977 3.38973e-11 Force max component initial, final = 0.107396 2.37349e-11 Final line search alpha, max atom move = 1 2.37349e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81847 | 0.81847 | 0.81847 | 0.0 | 87.15 Neigh | 0.0059824 | 0.0059824 | 0.0059824 | 0.0 | 0.64 Comm | 0.024183 | 0.024183 | 0.024183 | 0.0 | 2.58 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.09 Other | | 0.08948 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 13 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 : 144563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144563 -410.2966 -410.2966 -135.0078 -6.6441708 -140.56572 -257.81352 -410.2966 0 144600 -410.29705 -410.29705 -9.6052514 -25.656355 -8.6061184 5.4467192 -410.29705 0 144700 -410.29707 -410.29707 -3.943149 4.2194614 -5.614184 -10.434724 -410.29707 0 144800 -410.29707 -410.29707 -0.93863076 -2.4832961 -0.5149969 0.18240066 -410.29707 0 144900 -410.29707 -410.29707 -1.4648006 -2.4762306 -0.019775316 -1.898396 -410.29707 0 145000 -410.29707 -410.29707 -0.0068586189 -0.0092401391 -0.0025146468 -0.0088210709 -410.29707 0 145100 -410.29707 -410.29707 -5.3887065e-05 3.5727212e-05 -9.368596e-05 -0.00010370245 -410.29707 0 145116 -410.29707 -410.29707 -5.0744203e-05 -7.662234e-05 7.9480612e-06 -8.3558329e-05 -410.29707 0 Loop time of 0.706033 on 1 procs for 553 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.296596552 -410.297068546 -410.297068546 Force two-norm initial, final = 0.26744 9.80575e-08 Force max component initial, final = 0.220619 7.15032e-08 Final line search alpha, max atom move = 1 7.15032e-08 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6035 | 0.6035 | 0.6035 | 0.0 | 85.48 Neigh | 0.028857 | 0.028857 | 0.028857 | 0.0 | 4.09 Comm | 0.018591 | 0.018591 | 0.018591 | 0.0 | 2.63 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.08 Other | | 0.05442 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 145116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145116 -410.32585 -410.32585 -160.71574 79.947646 -188.19104 -373.90382 -410.32585 0 145200 -410.32668 -410.32668 0.25907252 -1.6372328 -0.59455664 3.009007 -410.32668 0 145300 -410.32669 -410.32669 1.4902107 3.6911483 0.75155856 0.027925242 -410.32669 0 145400 -410.32669 -410.32669 0.025933237 0.021769584 0.071046036 -0.015015908 -410.32669 0 145500 -410.32669 -410.32669 -3.005915e-06 1.8328069e-06 7.9687542e-07 -1.1647427e-05 -410.32669 0 145574 -410.32669 -410.32669 2.6916496e-07 -2.8998039e-07 3.5216711e-07 7.4530816e-07 -410.32669 0 Loop time of 0.556043 on 1 procs for 458 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 = -410.325846424 -410.326692436 -410.326692436 Force two-norm initial, final = 0.382794 7.53605e-10 Force max component initial, final = 0.319927 6.3774e-10 Final line search alpha, max atom move = 1 6.3774e-10 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45514 | 0.45514 | 0.45514 | 0.0 | 81.85 Neigh | 0.036848 | 0.036848 | 0.036848 | 0.0 | 6.63 Comm | 0.016693 | 0.016693 | 0.016693 | 0.0 | 3.00 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.09 Other | | 0.04676 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 145574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145574 -410.36101 -410.36101 -173.64145 175.13353 -233.34807 -462.70981 -410.36101 0 145600 -410.36206 -410.36206 -37.622092 -14.407592 -91.043528 -7.4151551 -410.36206 0 145700 -410.3622 -410.3622 -5.0486584 -1.1906343 -7.9258281 -6.0295128 -410.3622 0 145800 -410.36221 -410.36221 -1.3178268 -0.61633962 -1.1035872 -2.2335537 -410.36221 0 145900 -410.36221 -410.36221 -1.1513227 -0.97818093 -0.26191556 -2.2138717 -410.36221 0 146000 -410.36221 -410.36221 0.003506392 0.081955528 -0.10048437 0.029048019 -410.36221 0 146100 -410.36221 -410.36221 5.9243269e-06 1.6946315e-05 -6.2249371e-06 7.0516027e-06 -410.36221 0 146125 -410.36221 -410.36221 -4.2733519e-07 -4.2809712e-06 7.4045547e-06 -4.4055891e-06 -410.36221 0 Loop time of 0.828259 on 1 procs for 551 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.361013827 -410.362206603 -410.362206603 Force two-norm initial, final = 0.486376 1.04824e-08 Force max component initial, final = 0.39586 6.33439e-09 Final line search alpha, max atom move = 1 6.33439e-09 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68115 | 0.68115 | 0.68115 | 0.0 | 82.24 Neigh | 0.056975 | 0.056975 | 0.056975 | 0.0 | 6.88 Comm | 0.032704 | 0.032704 | 0.032704 | 0.0 | 3.95 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.07 Other | | 0.0567 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 146125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146125 -410.39889 -410.39889 -174.81663 249.94635 -274.69581 -499.70042 -410.39889 0 146200 -410.40022 -410.40022 5.9690015 3.4228013 -0.67570124 15.159904 -410.40022 0 146300 -410.40024 -410.40024 0.25750321 0.39281136 1.0138993 -0.63420102 -410.40024 0 146400 -410.40024 -410.40024 -0.0068206397 0.03698654 0.021825608 -0.079274067 -410.40024 0 146500 -410.40024 -410.40024 0.06019299 0.10803754 -0.00959525 0.082136677 -410.40024 0 146600 -410.40024 -410.40024 0.0013297903 -0.00093893652 0.0044710722 0.00045723519 -410.40024 0 146700 -410.40024 -410.40024 0.0002744204 0.00047682236 0.00011087782 0.00023556101 -410.40024 0 146800 -410.40024 -410.40024 3.6541405e-05 3.0720987e-05 4.4059426e-05 3.4843802e-05 -410.40024 0 146900 -410.40024 -410.40024 2.3308789e-09 1.0992521e-08 9.4728927e-09 -1.3472777e-08 -410.40024 0 146907 -410.40024 -410.40024 -2.0822766e-09 -9.754168e-09 -4.8609226e-09 8.3682607e-09 -410.40024 0 Loop time of 1.09432 on 1 procs for 782 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.398891993 -410.40023871 -410.40023871 Force two-norm initial, final = 0.549748 2.42523e-11 Force max component initial, final = 0.427442 8.34032e-12 Final line search alpha, max atom move = 1 8.34032e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94735 | 0.94735 | 0.94735 | 0.0 | 86.57 Neigh | 0.033157 | 0.033157 | 0.033157 | 0.0 | 3.03 Comm | 0.039355 | 0.039355 | 0.039355 | 0.0 | 3.60 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.07 Other | | 0.07352 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146907 -410.43436 -410.43436 -153.82214 301.89667 -307.04764 -456.31546 -410.43436 0 147000 -410.43549 -410.43549 1.684701 2.2046845 -3.015131 5.8645495 -410.43549 0 147100 -410.4355 -410.4355 2.1730719 1.3372907 0.11151284 5.0704122 -410.4355 0 147200 -410.4355 -410.4355 0.96341838 1.6786284 0.23319765 0.97842909 -410.4355 0 147300 -410.4355 -410.4355 0.04821151 0.0013363493 -0.010388181 0.15368636 -410.4355 0 147400 -410.4355 -410.4355 7.2439142e-05 -0.00048366676 -0.00026916057 0.00097014475 -410.4355 0 147500 -410.4355 -410.4355 3.6076987e-07 2.0060725e-06 -1.4801763e-06 5.5641349e-07 -410.4355 0 147600 -410.4355 -410.4355 1.0432502e-08 -5.9323792e-08 8.8748613e-09 8.1746438e-08 -410.4355 0 147684 -410.4355 -410.4355 4.732313e-09 -2.9348287e-09 8.8877468e-09 8.2440209e-09 -410.4355 0 Loop time of 1.26213 on 1 procs for 777 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.434360435 -410.435502528 -410.435502528 Force two-norm initial, final = 0.550467 1.20643e-11 Force max component initial, final = 0.39027 7.60172e-12 Final line search alpha, max atom move = 1 7.60172e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1084 | 1.1084 | 1.1084 | 0.0 | 87.82 Neigh | 0.031001 | 0.031001 | 0.031001 | 0.0 | 2.46 Comm | 0.025115 | 0.025115 | 0.025115 | 0.0 | 1.99 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.06 Other | | 0.09666 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 147684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147684 -410.46036 -410.46036 -101.54024 335.43662 -324.57008 -315.48726 -410.46036 0 147700 -410.4609 -410.4609 -10.976347 -5.2373952 -1.9522524 -25.739395 -410.4609 0 147800 -410.46098 -410.46098 0.78479634 -1.5106633 4.1476444 -0.28259211 -410.46098 0 147900 -410.46098 -410.46098 0.52369206 0.68048129 0.63197467 0.25862022 -410.46098 0 148000 -410.46098 -410.46098 1.0485799 -0.37688673 0.18067121 3.3419551 -410.46098 0 148100 -410.46098 -410.46098 -0.31681388 -0.43342393 -0.45237368 -0.064644025 -410.46098 0 148200 -410.46098 -410.46098 -3.5367492e-05 -0.0001046037 -0.00015071882 0.00014922004 -410.46098 0 148300 -410.46098 -410.46098 8.6166961e-06 3.6941733e-06 2.3438901e-05 -1.2829861e-06 -410.46098 0 148400 -410.46098 -410.46098 -4.8670878e-08 -1.2147897e-07 -8.8360494e-08 6.3826827e-08 -410.46098 0 148427 -410.46098 -410.46098 4.9071477e-09 -2.6807853e-09 9.9746453e-10 1.6404764e-08 -410.46098 0 Loop time of 0.787983 on 1 procs for 743 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 = -410.460362488 -410.460980831 -410.460980831 Force two-norm initial, final = 0.48958 1.89082e-11 Force max component initial, final = 0.286847 1.40297e-11 Final line search alpha, max atom move = 1 1.40297e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67016 | 0.67016 | 0.67016 | 0.0 | 85.05 Neigh | 0.027171 | 0.027171 | 0.027171 | 0.0 | 3.45 Comm | 0.022247 | 0.022247 | 0.022247 | 0.0 | 2.82 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.09 Other | | 0.06752 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148427 -410.46905 -410.46905 -18.979197 345.94574 -322.79682 -80.086503 -410.46905 0 148500 -410.46921 -410.46921 3.6292468 7.8633715 0.74372417 2.2806448 -410.46921 0 148600 -410.46921 -410.46921 2.4112241 2.8226749 5.3545546 -0.94355725 -410.46921 0 148700 -410.46921 -410.46921 1.8659583 2.630602 0.081716211 2.8855568 -410.46921 0 148800 -410.46921 -410.46921 0.65668059 3.9727343 -1.7033598 -0.29933272 -410.46921 0 148900 -410.46921 -410.46921 0.37152076 -0.2545449 1.0574823 0.31162483 -410.46921 0 149000 -410.46921 -410.46921 0.011615276 0.010898982 -0.042306054 0.0662529 -410.46921 0 149100 -410.46921 -410.46921 0.0040683677 0.01830132 -0.007764578 0.0016683608 -410.46921 0 149200 -410.46921 -410.46921 -0.00012349041 -0.00025346325 -2.5983788e-05 -9.1024204e-05 -410.46921 0 149300 -410.46921 -410.46921 4.818204e-08 -1.1394147e-07 1.5667291e-07 1.0181467e-07 -410.46921 0 149387 -410.46921 -410.46921 8.4904716e-10 2.4656369e-09 5.0688257e-09 -4.9873211e-09 -410.46921 0 Loop time of 1.09433 on 1 procs for 960 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.469054087 -410.469210338 -410.469210338 Force two-norm initial, final = 0.411623 8.9394e-12 Force max component initial, final = 0.295808 4.33529e-12 Final line search alpha, max atom move = 1 4.33529e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9575 | 0.9575 | 0.9575 | 0.0 | 87.50 Neigh | 0.0093427 | 0.0093427 | 0.0093427 | 0.0 | 0.85 Comm | 0.02685 | 0.02685 | 0.02685 | 0.0 | 2.45 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.08 Other | | 0.09957 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 21 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 : 149387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149387 -410.45402 -410.45402 84.38365 326.48003 -299.69416 226.36508 -410.45402 0 149400 -410.45431 -410.45431 -85.240079 -133.672 -45.34747 -76.700764 -410.45431 0 149500 -410.45436 -410.45436 -0.00091905528 -2.5616471 2.3716739 0.18721604 -410.45436 0 149600 -410.45436 -410.45436 0.1594757 -0.01769613 0.3388754 0.15724785 -410.45436 0 149700 -410.45436 -410.45436 -0.20506816 -0.064036214 -0.24119262 -0.30997564 -410.45436 0 149800 -410.45436 -410.45436 -0.00075616986 0.026855144 -0.023307896 -0.0058157583 -410.45436 0 149900 -410.45436 -410.45436 6.7501694e-06 4.1821953e-06 9.7334719e-06 6.334841e-06 -410.45436 0 150000 -410.45436 -410.45436 -1.4918201e-08 -5.7714276e-08 -7.4799882e-08 8.7759554e-08 -410.45436 0 150051 -410.45436 -410.45436 -2.7687511e-08 -2.6084388e-08 -2.9926091e-08 -2.7052054e-08 -410.45436 0 Loop time of 0.710355 on 1 procs for 664 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.454017852 -410.454364901 -410.454364901 Force two-norm initial, final = 0.430171 4.24151e-11 Force max component initial, final = 0.279158 2.55973e-11 Final line search alpha, max atom move = 1 2.55973e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61064 | 0.61064 | 0.61064 | 0.0 | 85.96 Neigh | 0.016188 | 0.016188 | 0.016188 | 0.0 | 2.28 Comm | 0.020136 | 0.020136 | 0.020136 | 0.0 | 2.83 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.09 Other | | 0.06262 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 150051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150051 -410.41267 -410.41267 193.48885 276.85731 -255.61758 559.22682 -410.41267 0 150100 -410.41418 -410.41418 -6.829227 -13.766277 -6.4308158 -0.29058845 -410.41418 0 150200 -410.41425 -410.41425 -0.61125109 0.30361074 0.76995721 -2.9073212 -410.41425 0 150300 -410.41425 -410.41425 0.0016180021 -0.0053335433 -0.021163367 0.031350917 -410.41425 0 150400 -410.41425 -410.41425 0.00086229741 0.0014157445 0.00030573797 0.00086540975 -410.41425 0 150500 -410.41425 -410.41425 -9.8731771e-08 -4.3104956e-07 -3.6170009e-07 4.9655433e-07 -410.41425 0 150566 -410.41425 -410.41425 -2.8606266e-09 -8.1098674e-09 2.0335376e-09 -2.5055501e-09 -410.41425 0 Loop time of 0.551979 on 1 procs for 515 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.412674254 -410.414245952 -410.414245952 Force two-norm initial, final = 0.596429 1.26521e-11 Force max component initial, final = 0.478202 6.93515e-12 Final line search alpha, max atom move = 1 6.93515e-12 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46254 | 0.46254 | 0.46254 | 0.0 | 83.80 Neigh | 0.025128 | 0.025128 | 0.025128 | 0.0 | 4.55 Comm | 0.016242 | 0.016242 | 0.016242 | 0.0 | 2.94 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.09 Other | | 0.04748 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150566 -410.3473 -410.3473 287.85753 201.61006 -196.88315 858.8457 -410.3473 0 150600 -410.35068 -410.35068 12.659163 23.381937 8.8063812 5.7891703 -410.35068 0 150700 -410.35086 -410.35086 1.1393223 3.2565321 0.58795072 -0.42651598 -410.35086 0 150800 -410.35086 -410.35086 2.0441911 3.5705047 -0.25492118 2.8169897 -410.35086 0 150900 -410.35087 -410.35087 1.3168361 1.425497 -0.28234514 2.8073563 -410.35087 0 151000 -410.35087 -410.35087 -0.74962455 -1.2577585 0.8804938 -1.871609 -410.35087 0 151100 -410.35087 -410.35087 -0.037300236 -0.038247718 -0.086529944 0.012876954 -410.35087 0 151200 -410.35087 -410.35087 -0.00061164308 -0.0035460817 -0.00083045595 0.0025416085 -410.35087 0 151300 -410.35087 -410.35087 1.859353e-07 -9.4852016e-05 0.00010903859 -1.3628769e-05 -410.35087 0 151400 -410.35087 -410.35087 2.4044823e-07 2.0694284e-07 1.3586981e-07 3.7853205e-07 -410.35087 0 151470 -410.35087 -410.35087 1.4126614e-09 -1.3195944e-09 3.4193867e-09 2.1381918e-09 -410.35087 0 Loop time of 0.958925 on 1 procs for 904 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.347302432 -410.35086583 -410.35086583 Force two-norm initial, final = 0.809131 1.1635e-11 Force max component initial, final = 0.734526 2.92564e-12 Final line search alpha, max atom move = 1 2.92564e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8196 | 0.8196 | 0.8196 | 0.0 | 85.47 Neigh | 0.027131 | 0.027131 | 0.027131 | 0.0 | 2.83 Comm | 0.027739 | 0.027739 | 0.027739 | 0.0 | 2.89 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.09 Other | | 0.08341 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 63 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151470 -410.26369 -410.26369 351.45265 110.40641 -133.8718 1077.8233 -410.26369 0 151500 -410.26894 -410.26894 31.239397 127.65688 13.558342 -47.497035 -410.26894 0 151600 -410.26924 -410.26924 -1.6602957 -14.621036 -1.1104944 10.750644 -410.26924 0 151700 -410.26924 -410.26924 0.54776549 -2.578519 3.4788132 0.7430023 -410.26924 0 151800 -410.26924 -410.26924 0.21300282 -0.024616616 -0.10195779 0.76558285 -410.26924 0 151900 -410.26924 -410.26924 -0.0069350653 -0.012043473 -0.011236918 0.0024751959 -410.26924 0 151930 -410.26924 -410.26924 -0.0050734567 -0.0054801026 -0.0049594229 -0.0047808445 -410.26924 0 Loop time of 0.62101 on 1 procs for 460 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.263694559 -410.269241566 -410.269241566 Force two-norm initial, final = 0.983307 9.10956e-06 Force max component initial, final = 0.922019 4.68976e-06 Final line search alpha, max atom move = 1 4.68976e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52497 | 0.52497 | 0.52497 | 0.0 | 84.53 Neigh | 0.042461 | 0.042461 | 0.042461 | 0.0 | 6.84 Comm | 0.014541 | 0.014541 | 0.014541 | 0.0 | 2.34 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.06 Other | | 0.03854 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 151930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151930 -410.16869 -410.16869 385.91969 21.44362 -74.668386 1210.9838 -410.16869 0 152000 -410.17559 -410.17559 29.253287 64.875427 -12.095165 34.979599 -410.17559 0 152100 -410.17563 -410.17563 -0.75594696 1.2497688 2.391592 -5.9092017 -410.17563 0 152200 -410.17563 -410.17563 0.020206844 -2.3871795 0.68548765 1.7623124 -410.17563 0 152300 -410.17563 -410.17563 -0.097655593 0.067594861 -0.60510533 0.24454369 -410.17563 0 152400 -410.17563 -410.17563 0.0079825311 0.0043986355 -0.0037013303 0.023250288 -410.17563 0 152500 -410.17563 -410.17563 0.0003697941 8.1895745e-05 0.00010068497 0.0009268016 -410.17563 0 152600 -410.17563 -410.17563 4.4470435e-06 -2.8355521e-05 1.4851755e-05 2.6844897e-05 -410.17563 0 152700 -410.17563 -410.17563 1.8474299e-08 -4.7077637e-08 1.160539e-07 -1.3553363e-08 -410.17563 0 152790 -410.17563 -410.17563 4.380702e-09 1.2385326e-09 1.1917106e-08 -1.3532204e-11 -410.17563 0 Loop time of 1.13186 on 1 procs for 860 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.168694845 -410.175633565 -410.175633565 Force two-norm initial, final = 1.09666 1.20048e-11 Force max component initial, final = 1.03622 1.02007e-11 Final line search alpha, max atom move = 1 1.02007e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98021 | 0.98021 | 0.98021 | 0.0 | 86.60 Neigh | 0.036942 | 0.036942 | 0.036942 | 0.0 | 3.26 Comm | 0.026918 | 0.026918 | 0.026918 | 0.0 | 2.38 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.0011859 | 0.0011859 | 0.0011859 | 0.0 | 0.10 Other | | 0.08645 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 152790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152790 -410.0689 -410.0689 404.12038 -46.351397 -25.685286 1284.3978 -410.0689 0 152800 -410.07532 -410.07532 -51.734021 -53.58033 55.418111 -157.03984 -410.07532 0 152900 -410.07652 -410.07652 -0.68624359 -0.81548756 -1.7211048 0.47786158 -410.07652 0 153000 -410.07653 -410.07653 -0.12262337 -0.84321811 -0.059327464 0.53467545 -410.07653 0 153100 -410.07653 -410.07653 -0.56525499 -0.86625139 -0.865971 0.036457432 -410.07653 0 153200 -410.07653 -410.07653 0.0073135483 -0.0033523298 -0.023176889 0.048469863 -410.07653 0 153300 -410.07653 -410.07653 0.00059869681 -0.0011620876 0.0019332236 0.0010249544 -410.07653 0 153339 -410.07653 -410.07653 -0.00040903319 -0.0012541943 0.00048922389 -0.00046212915 -410.07653 0 Loop time of 0.829431 on 1 procs for 549 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.06890038 -410.076532981 -410.076532981 Force two-norm initial, final = 1.16229 1.24501e-06 Force max component initial, final = 1.09937 1.07409e-06 Final line search alpha, max atom move = 1 1.07409e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66466 | 0.66466 | 0.66466 | 0.0 | 80.13 Neigh | 0.052709 | 0.052709 | 0.052709 | 0.0 | 6.35 Comm | 0.019817 | 0.019817 | 0.019817 | 0.0 | 2.39 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.07 Other | | 0.09157 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153339 -409.97043 -409.97043 409.87742 -89.070678 5.8922652 1312.8107 -409.97043 0 153400 -409.978 -409.978 0.56352378 9.3504603 -2.1947396 -5.4651494 -409.978 0 153500 -409.97809 -409.97809 0.010430298 -0.24750258 -0.4993988 0.77819227 -409.97809 0 153600 -409.97809 -409.97809 0.072181437 0.048858548 0.094950537 0.072735228 -409.97809 0 153700 -409.97809 -409.97809 5.4410451e-05 5.3297126e-05 6.6566861e-05 4.3367367e-05 -409.97809 0 153800 -409.97809 -409.97809 -3.5551637e-06 -2.5882304e-06 -3.3110305e-06 -4.7662301e-06 -409.97809 0 153900 -409.97809 -409.97809 6.8672141e-10 -1.7724531e-08 1.37901e-08 5.994596e-09 -409.97809 0 153927 -409.97809 -409.97809 1.0375309e-08 1.243235e-08 8.5968774e-09 1.00967e-08 -409.97809 0 Loop time of 0.669541 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 = -409.970426048 -409.978092359 -409.978092359 Force two-norm initial, final = 1.18739 1.72431e-11 Force max component initial, final = 1.12405 1.06507e-11 Final line search alpha, max atom move = 1 1.06507e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55248 | 0.55248 | 0.55248 | 0.0 | 82.52 Neigh | 0.038802 | 0.038802 | 0.038802 | 0.0 | 5.80 Comm | 0.020053 | 0.020053 | 0.020053 | 0.0 | 3.00 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.09 Other | | 0.05751 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 153927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153927 -409.87828 -409.87828 395.68649 -116.95622 17.623763 1286.3919 -409.87828 0 154000 -409.88528 -409.88528 8.3826338 16.522666 35.65491 -27.029674 -409.88528 0 154100 -409.88533 -409.88533 1.5114947 -0.036474758 -2.4522824 7.0232413 -409.88533 0 154200 -409.88533 -409.88533 -0.19324274 -1.36821 1.8760086 -1.0875268 -409.88533 0 154300 -409.88533 -409.88533 1.5084139 2.8977606 2.0042075 -0.37672625 -409.88533 0 154400 -409.88533 -409.88533 0.10278247 0.18181256 0.12863865 -0.0021038067 -409.88533 0 154500 -409.88533 -409.88533 0.00060459431 0.00074905264 0.0051417938 -0.0040770635 -409.88533 0 154600 -409.88533 -409.88533 -0.00012385413 0.00015584309 2.654646e-05 -0.00055395194 -409.88533 0 154700 -409.88533 -409.88533 8.9974529e-08 4.3605004e-07 2.7247775e-07 -4.386042e-07 -409.88533 0 154750 -409.88533 -409.88533 2.6913341e-08 1.7878786e-08 -4.3975563e-08 1.068368e-07 -409.88533 0 Loop time of 1.14273 on 1 procs for 823 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.878283135 -409.885334912 -409.885334912 Force two-norm initial, final = 1.16249 1.00504e-10 Force max component initial, final = 1.1018 9.14911e-11 Final line search alpha, max atom move = 1 9.14911e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9139 | 0.9139 | 0.9139 | 0.0 | 79.98 Neigh | 0.046132 | 0.046132 | 0.046132 | 0.0 | 4.04 Comm | 0.027867 | 0.027867 | 0.027867 | 0.0 | 2.44 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.016049 | 0.016049 | 0.016049 | 0.0 | 1.40 Other | | 0.1386 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 154750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154750 -409.79566 -409.79566 359.8555 -135.74915 17.522501 1197.7932 -409.79566 0 154800 -409.80141 -409.80141 5.2689551 17.544418 7.1843285 -8.9218814 -409.80141 0 154900 -409.80158 -409.80158 0.92727097 0.86706946 0.94764629 0.96709718 -409.80158 0 155000 -409.80158 -409.80158 -0.34602516 -0.48542952 -0.10296469 -0.44968127 -409.80158 0 155100 -409.80158 -409.80158 -0.19493918 -0.3738663 -0.092003331 -0.11894791 -409.80158 0 155200 -409.80158 -409.80158 0.0010425139 -0.0005682484 -0.010150568 0.013846358 -409.80158 0 155300 -409.80158 -409.80158 -0.0024508999 -0.0029806516 -0.003842651 -0.0005293972 -409.80158 0 155400 -409.80158 -409.80158 -8.7819527e-05 -0.00021859876 -0.00010190236 5.7042543e-05 -409.80158 0 155500 -409.80158 -409.80158 2.9021719e-06 -3.9560215e-07 8.9166147e-05 -8.0064029e-05 -409.80158 0 155600 -409.80158 -409.80158 1.7412888e-08 1.0061523e-08 1.5884626e-08 2.6292516e-08 -409.80158 0 155614 -409.80158 -409.80158 2.0759306e-08 3.926265e-08 1.5654096e-08 7.3611715e-09 -409.80158 0 Loop time of 0.91006 on 1 procs for 864 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 = -409.795656427 -409.80158365 -409.80158365 Force two-norm initial, final = 1.08253 3.7798e-11 Force max component initial, final = 1.02626 3.36567e-11 Final line search alpha, max atom move = 1 3.36567e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77255 | 0.77255 | 0.77255 | 0.0 | 84.89 Neigh | 0.032194 | 0.032194 | 0.032194 | 0.0 | 3.54 Comm | 0.026047 | 0.026047 | 0.026047 | 0.0 | 2.86 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.09 Other | | 0.07822 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155614 -409.72402 -409.72402 309.07446 -145.01022 13.882441 1058.3512 -409.72402 0 155700 -409.72848 -409.72848 -9.3923028 -46.53906 14.620045 3.7421067 -409.72848 0 155800 -409.72858 -409.72858 -5.2445166 -6.4632026 -5.1833905 -4.0869567 -409.72858 0 155900 -409.72858 -409.72858 0.91952729 0.33504782 2.1686425 0.25489153 -409.72858 0 156000 -409.72858 -409.72858 -0.71784389 -0.9428976 -0.53135439 -0.67927967 -409.72858 0 156100 -409.72858 -409.72858 -0.079103736 -0.25717442 -0.0067172629 0.026580473 -409.72858 0 156200 -409.72858 -409.72858 -0.14049135 -0.22155757 -0.1602814 -0.039635092 -409.72858 0 156300 -409.72858 -409.72858 -0.010627753 -0.01260859 -0.017649471 -0.0016251972 -409.72858 0 156400 -409.72858 -409.72858 -9.4090523e-05 -0.00042173911 -0.00027090365 0.00041037119 -409.72858 0 156500 -409.72858 -409.72858 -8.7004641e-06 -1.2233338e-05 -4.9066627e-06 -8.9613917e-06 -409.72858 0 156600 -409.72858 -409.72858 -9.3501533e-08 -3.1802501e-08 -2.1159444e-07 -3.7107661e-08 -409.72858 0 156667 -409.72858 -409.72858 4.1182509e-09 -1.910236e-09 8.5775189e-09 5.6874696e-09 -409.72858 0 Loop time of 1.37994 on 1 procs for 1053 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.724019549 -409.728580939 -409.728580939 Force two-norm initial, final = 0.958133 1.12108e-11 Force max component initial, final = 0.907077 7.35333e-12 Final line search alpha, max atom move = 1 7.35333e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1847 | 1.1847 | 1.1847 | 0.0 | 85.85 Neigh | 0.036637 | 0.036637 | 0.036637 | 0.0 | 2.65 Comm | 0.032908 | 0.032908 | 0.032908 | 0.0 | 2.38 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.08 Other | | 0.1245 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 156667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156667 -409.66367 -409.66367 255.23332 -135.40572 9.4606783 891.64499 -409.66367 0 156700 -409.66674 -409.66674 30.823435 17.672878 50.374487 24.42294 -409.66674 0 156800 -409.6669 -409.6669 -0.50194871 -0.33950976 -1.3557183 0.18938192 -409.6669 0 156900 -409.6669 -409.6669 -2.2998027 -3.747119 -0.79173457 -2.3605544 -409.6669 0 157000 -409.6669 -409.6669 -0.72245026 -0.59892749 -0.93432846 -0.63409483 -409.6669 0 157100 -409.6669 -409.6669 -0.97471531 -0.55941084 -0.55743505 -1.8073001 -409.6669 0 157200 -409.6669 -409.6669 -0.50919396 -0.42025268 -0.055303376 -1.0520258 -409.6669 0 157300 -409.6669 -409.6669 -0.18982066 -0.047214795 -0.29214622 -0.23010097 -409.6669 0 157400 -409.6669 -409.6669 0.0092733579 0.020692631 -0.0067356847 0.013863127 -409.6669 0 157500 -409.6669 -409.6669 0.00022392124 0.00022789958 0.00012495134 0.00031891281 -409.6669 0 157552 -409.6669 -409.6669 3.5264969e-06 3.9800083e-06 3.0294258e-06 3.5700566e-06 -409.6669 0 Loop time of 0.931815 on 1 procs for 885 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.66367068 -409.666903095 -409.666903095 Force two-norm initial, final = 0.808605 6.46827e-09 Force max component initial, final = 0.764413 3.41333e-09 Final line search alpha, max atom move = 1 3.41333e-09 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79919 | 0.79919 | 0.79919 | 0.0 | 85.77 Neigh | 0.024493 | 0.024493 | 0.024493 | 0.0 | 2.63 Comm | 0.026181 | 0.026181 | 0.026181 | 0.0 | 2.81 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.09 Other | | 0.08093 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157552 -409.61444 -409.61444 209.55054 -97.071076 7.3768991 718.3458 -409.61444 0 157600 -409.6165 -409.6165 88.010773 100.90429 113.104 50.024027 -409.6165 0 157700 -409.61655 -409.61655 1.0531299 1.0387439 2.8020774 -0.6814317 -409.61655 0 157800 -409.61655 -409.61655 0.11772815 -0.40653861 0.45582622 0.30389685 -409.61655 0 157900 -409.61655 -409.61655 0.014536374 -0.07284064 0.066380935 0.050068828 -409.61655 0 158000 -409.61655 -409.61655 -0.00071188923 -0.0013491162 -0.0010241381 0.00023758662 -409.61655 0 158100 -409.61655 -409.61655 -1.263447e-05 -1.2811368e-05 -1.3085387e-05 -1.2006656e-05 -409.61655 0 158200 -409.61655 -409.61655 -2.6190486e-07 -4.8686006e-07 -1.7822707e-07 -1.2062746e-07 -409.61655 0 158300 -409.61655 -409.61655 3.0711709e-08 9.0984396e-08 -1.9072647e-08 2.0223378e-08 -409.61655 0 158346 -409.61655 -409.61655 1.41285e-08 -5.6865672e-09 3.1314528e-08 1.675754e-08 -409.61655 0 Loop time of 0.894106 on 1 procs for 794 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.614438673 -409.616553786 -409.616553786 Force two-norm initial, final = 0.650263 3.12662e-11 Force max component initial, final = 0.615988 2.68574e-11 Final line search alpha, max atom move = 1 2.68574e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76823 | 0.76823 | 0.76823 | 0.0 | 85.92 Neigh | 0.024688 | 0.024688 | 0.024688 | 0.0 | 2.76 Comm | 0.030225 | 0.030225 | 0.030225 | 0.0 | 3.38 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.08 Other | | 0.07004 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158346 -409.57638 -409.57638 169.43467 -43.260625 7.2076254 544.35702 -409.57638 0 158400 -409.5776 -409.5776 -0.023575082 -0.45970657 2.4884232 -2.0994419 -409.5776 0 158500 -409.57762 -409.57762 -0.45166434 -2.0788432 3.0908388 -2.3669886 -409.57762 0 158600 -409.57762 -409.57762 -0.59091526 -0.32089705 -0.81986709 -0.63198164 -409.57762 0 158700 -409.57762 -409.57762 -0.019137264 -0.017369319 -0.023066304 -0.016976169 -409.57762 0 158800 -409.57762 -409.57762 -5.2525143e-05 0.00068841162 -0.00081843097 -2.7556075e-05 -409.57762 0 158900 -409.57762 -409.57762 -6.8917005e-08 -2.8300885e-07 -8.094866e-07 8.8574443e-07 -409.57762 0 159000 -409.57762 -409.57762 3.9170195e-10 2.7493334e-08 -4.3091803e-08 1.6773575e-08 -409.57762 0 159092 -409.57762 -409.57762 1.4185277e-09 2.8598126e-09 1.9047972e-09 -5.0902662e-10 -409.57762 0 Loop time of 1.03353 on 1 procs for 746 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.576383145 -409.577621097 -409.577621097 Force two-norm initial, final = 0.490541 4.5695e-12 Force max component initial, final = 0.466883 2.45329e-12 Final line search alpha, max atom move = 1 2.45329e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91754 | 0.91754 | 0.91754 | 0.0 | 88.78 Neigh | 0.021921 | 0.021921 | 0.021921 | 0.0 | 2.12 Comm | 0.023747 | 0.023747 | 0.023747 | 0.0 | 2.30 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.08 Other | | 0.06943 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 159092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159092 -409.55004 -409.55004 123.37344 -2.9416911 5.3979678 367.66404 -409.55004 0 159100 -409.55049 -409.55049 183.86924 84.133328 189.12376 278.35065 -409.55049 0 159200 -409.55062 -409.55062 0.49160073 1.620596 0.30523278 -0.45102656 -409.55062 0 159300 -409.55062 -409.55062 0.19118644 0.44702981 0.20341633 -0.076886833 -409.55062 0 159400 -409.55062 -409.55062 -0.0033483731 -0.030605059 -0.01740001 0.037959949 -409.55062 0 159500 -409.55062 -409.55062 1.4197089e-06 -3.2631722e-06 2.528007e-06 4.9942919e-06 -409.55062 0 159600 -409.55062 -409.55062 -1.0898734e-07 -9.1766555e-09 -1.9280783e-07 -1.2497755e-07 -409.55062 0 159700 -409.55062 -409.55062 2.6581797e-09 9.741665e-09 7.2315512e-09 -8.9986771e-09 -409.55062 0 159708 -409.55062 -409.55062 3.786073e-09 3.0541671e-09 4.1200234e-09 4.1840285e-09 -409.55062 0 Loop time of 1.08263 on 1 procs for 616 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.550038796 -409.550622094 -409.550622094 Force two-norm initial, final = 0.330835 6.11617e-12 Force max component initial, final = 0.315388 3.58908e-12 Final line search alpha, max atom move = 1 3.58908e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90832 | 0.90832 | 0.90832 | 0.0 | 83.90 Neigh | 0.034275 | 0.034275 | 0.034275 | 0.0 | 3.17 Comm | 0.068483 | 0.068483 | 0.068483 | 0.0 | 6.33 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.07 Other | | 0.07066 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159708 -409.53634 -409.53634 66.811204 12.543096 -0.80124299 188.69176 -409.53634 0 159800 -409.5365 -409.5365 -4.6643207 1.2460545 -4.0760722 -11.162945 -409.5365 0 159900 -409.5365 -409.5365 -0.58463248 -0.34148465 -1.8420964 0.42968364 -409.5365 0 160000 -409.53651 -409.53651 -0.55734115 -0.80318634 0.066090312 -0.93492742 -409.53651 0 160100 -409.53651 -409.53651 -0.010019906 -0.20934746 -0.11239208 0.29167982 -409.53651 0 160200 -409.53651 -409.53651 -0.00018178735 -0.0044745521 0.0021288684 0.0018003216 -409.53651 0 160300 -409.53651 -409.53651 -0.00042713423 -0.0016894293 -0.00088937665 0.0012974033 -409.53651 0 160309 -409.53651 -409.53651 2.2890981e-05 0.0018105679 -0.00091550097 -0.00082639398 -409.53651 0 Loop time of 0.644034 on 1 procs for 601 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.536340938 -409.536505097 -409.536505097 Force two-norm initial, final = 0.170608 1.90232e-06 Force max component initial, final = 0.161882 1.5534e-06 Final line search alpha, max atom move = 1 1.5534e-06 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54981 | 0.54981 | 0.54981 | 0.0 | 85.37 Neigh | 0.017789 | 0.017789 | 0.017789 | 0.0 | 2.76 Comm | 0.018784 | 0.018784 | 0.018784 | 0.0 | 2.92 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.09 Other | | 0.05693 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 160309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160309 -409.53604 -409.53604 4.9064499 14.353364 -11.146012 11.511998 -409.53604 0 160400 -409.53604 -409.53604 1.1640806 0.080462236 0.8379058 2.5738737 -409.53604 0 160500 -409.53605 -409.53605 0.42866412 0.21073519 0.43315637 0.64210079 -409.53605 0 160600 -409.53605 -409.53605 0.001968034 -0.034492287 0.022067552 0.018328837 -409.53605 0 160700 -409.53605 -409.53605 8.0750417e-05 9.5288564e-05 0.00010423405 4.2728634e-05 -409.53605 0 160800 -409.53605 -409.53605 8.4855555e-08 7.6269537e-08 1.3000953e-07 4.8287601e-08 -409.53605 0 160838 -409.53605 -409.53605 -6.6038793e-09 -1.5028328e-08 -1.1941412e-09 -3.5891686e-09 -409.53605 0 Loop time of 0.87259 on 1 procs for 529 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.536035045 -409.536045079 -409.536045079 Force two-norm initial, final = 0.0227686 1.9839e-11 Force max component initial, final = 0.0123148 1.28938e-11 Final line search alpha, max atom move = 1 1.28938e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76492 | 0.76492 | 0.76492 | 0.0 | 87.66 Neigh | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.10 Comm | 0.031482 | 0.031482 | 0.031482 | 0.0 | 3.61 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.07 Other | | 0.07467 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 160838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160838 -409.549 -409.549 -56.80943 12.329729 -21.096411 -161.66161 -409.549 0 160900 -409.54913 -409.54913 -0.69311413 0.019250676 1.1173997 -3.2159927 -409.54913 0 161000 -409.54913 -409.54913 -0.9850275 -2.4709677 -0.23134745 -0.25276735 -409.54913 0 161100 -409.54913 -409.54913 -0.20110636 0.14466105 -0.409325 -0.33865513 -409.54913 0 161200 -409.54913 -409.54913 -0.0015750672 -0.003429399 -0.0014084093 0.00011260659 -409.54913 0 161300 -409.54913 -409.54913 -0.00062214687 -0.00057420878 -0.00070571993 -0.00058651189 -409.54913 0 161400 -409.54913 -409.54913 -3.2886232e-05 -3.6918306e-05 -2.9064386e-05 -3.2676004e-05 -409.54913 0 161500 -409.54913 -409.54913 -3.8897508e-08 -1.7028777e-07 2.1771089e-07 -1.6411565e-07 -409.54913 0 161598 -409.54913 -409.54913 -7.860583e-09 -7.4841234e-08 4.6687739e-08 4.5717464e-09 -409.54913 0 Loop time of 1.07309 on 1 procs for 760 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.549003396 -409.54913217 -409.54913217 Force two-norm initial, final = 0.147771 7.5972e-11 Force max component initial, final = 0.138701 6.42074e-11 Final line search alpha, max atom move = 1 6.42074e-11 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93203 | 0.93203 | 0.93203 | 0.0 | 86.85 Neigh | 0.011282 | 0.011282 | 0.011282 | 0.0 | 1.05 Comm | 0.024369 | 0.024369 | 0.024369 | 0.0 | 2.27 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.07 Other | | 0.1045 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 161598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161598 -409.57429 -409.57429 -113.42379 17.494443 -26.158181 -331.60763 -409.57429 0 161600 -409.57433 -409.57433 -32.137197 -58.459051 -57.392949 19.44041 -409.57433 0 161700 -409.5748 -409.5748 -0.67072547 -0.48920494 -0.58829133 -0.93468013 -409.5748 0 161800 -409.5748 -409.5748 -0.20246026 0.034147227 -0.38684777 -0.25468025 -409.5748 0 161900 -409.5748 -409.5748 -0.013707733 0.00087351227 -0.041435186 -0.00056152446 -409.5748 0 162000 -409.5748 -409.5748 -4.4283049e-05 0.00046723468 0.00035897767 -0.0009590615 -409.5748 0 162100 -409.5748 -409.5748 -1.4255088e-07 -8.636625e-07 4.3395995e-07 2.0499077e-09 -409.5748 0 162200 -409.5748 -409.5748 -1.0113557e-08 -1.3912616e-08 -9.9259881e-09 -6.5020659e-09 -409.5748 0 162222 -409.5748 -409.5748 -2.4186127e-08 -1.9675243e-08 -1.6624261e-08 -3.6258878e-08 -409.5748 0 Loop time of 0.784724 on 1 procs for 624 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.574294696 -409.574800736 -409.574800736 Force two-norm initial, final = 0.299887 3.86672e-11 Force max component initial, final = 0.284495 3.11078e-11 Final line search alpha, max atom move = 1 3.11078e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66631 | 0.66631 | 0.66631 | 0.0 | 84.91 Neigh | 0.021511 | 0.021511 | 0.021511 | 0.0 | 2.74 Comm | 0.020686 | 0.020686 | 0.020686 | 0.0 | 2.64 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.08 Other | | 0.07541 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162222 -409.61094 -409.61094 -160.73933 44.952159 -25.977135 -501.19302 -409.61094 0 162300 -409.61204 -409.61204 4.1272816 12.023276 6.0846866 -5.726118 -409.61204 0 162400 -409.61206 -409.61206 10.302608 18.257103 2.8663998 9.7843222 -409.61206 0 162500 -409.61206 -409.61206 1.3246117 2.5356631 0.49073311 0.9474389 -409.61206 0 162600 -409.61206 -409.61206 -0.36250103 -0.39412494 -0.34644829 -0.34692985 -409.61206 0 162700 -409.61206 -409.61206 0.0013495643 0.023156712 -0.024430776 0.0053227574 -409.61206 0 162766 -409.61206 -409.61206 2.483265e-05 -0.00091899356 -1.959352e-05 0.001013085 -409.61206 0 Loop time of 0.670995 on 1 procs for 544 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 = -409.610935725 -409.612061133 -409.612061133 Force two-norm initial, final = 0.452299 1.18094e-06 Force max component initial, final = 0.42994 8.69086e-07 Final line search alpha, max atom move = 1 8.69086e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54714 | 0.54714 | 0.54714 | 0.0 | 81.54 Neigh | 0.046153 | 0.046153 | 0.046153 | 0.0 | 6.88 Comm | 0.020324 | 0.020324 | 0.020324 | 0.0 | 3.03 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.09 Other | | 0.05669 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 162766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162766 -409.65868 -409.65868 -204.49318 85.82809 -23.635565 -675.67206 -409.65868 0 162800 -409.66056 -409.66056 -32.207682 -36.79622 -32.861793 -26.965033 -409.66056 0 162900 -409.66068 -409.66068 2.8752357 2.7554331 6.4181168 -0.54784276 -409.66068 0 163000 -409.66068 -409.66068 1.4806374 1.0535083 0.25380242 3.1346016 -409.66068 0 163100 -409.66069 -409.66069 0.76617771 -0.43945074 1.1161773 1.6218065 -409.66069 0 163200 -409.66069 -409.66069 -0.08736803 0.0060969456 -0.051889155 -0.21631188 -409.66069 0 163300 -409.66069 -409.66069 -0.0064897257 -0.0027268827 -0.0083751206 -0.0083671736 -409.66069 0 163400 -409.66069 -409.66069 -9.4690894e-05 -8.1867061e-05 -8.8463152e-05 -0.00011374247 -409.66069 0 163500 -409.66069 -409.66069 8.9198483e-06 2.25059e-05 2.251548e-05 -1.8261835e-05 -409.66069 0 163600 -409.66069 -409.66069 -1.010147e-09 -6.6148953e-09 -2.1669849e-09 5.7514392e-09 -409.66069 0 163625 -409.66069 -409.66069 5.8982636e-10 -1.4819328e-09 1.7269526e-09 1.5244593e-09 -409.66069 0 Loop time of 1.53934 on 1 procs for 859 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.658682167 -409.660685628 -409.660685628 Force two-norm initial, final = 0.609868 4.43053e-12 Force max component initial, final = 0.579522 1.48093e-12 Final line search alpha, max atom move = 1 1.48093e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2575 | 1.2575 | 1.2575 | 0.0 | 81.69 Neigh | 0.12069 | 0.12069 | 0.12069 | 0.0 | 7.84 Comm | 0.029578 | 0.029578 | 0.029578 | 0.0 | 1.92 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.06 Other | | 0.1304 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 163625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163625 -409.71805 -409.71805 -253.85454 113.7998 -22.921984 -852.44142 -409.71805 0 163700 -409.7212 -409.7212 23.818121 5.4624104 27.017828 38.974124 -409.7212 0 163800 -409.72121 -409.72121 -1.3763765 -2.2844616 -2.5806216 0.73595359 -409.72121 0 163900 -409.72121 -409.72121 -2.1239027 -2.2729225 -4.6734742 0.57468861 -409.72121 0 164000 -409.72121 -409.72121 0.17546215 1.6351118 0.56646784 -1.6751932 -409.72121 0 164100 -409.72121 -409.72121 0.0090087772 0.0085444269 0.0055738544 0.01290805 -409.72121 0 164200 -409.72121 -409.72121 8.9467194e-05 8.704164e-05 -4.4020839e-06 0.00018576203 -409.72121 0 164300 -409.72121 -409.72121 3.1458308e-06 1.004985e-05 -3.8461272e-06 3.2337694e-06 -409.72121 0 164400 -409.72121 -409.72121 7.2142619e-09 1.7036015e-08 2.5869604e-08 -2.1262834e-08 -409.72121 0 164408 -409.72121 -409.72121 2.1962152e-09 3.7174453e-10 2.9969267e-10 5.9172083e-09 -409.72121 0 Loop time of 1.10452 on 1 procs for 783 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.71805259 -409.721213221 -409.721213221 Force two-norm initial, final = 0.768329 1.55454e-11 Force max component initial, final = 0.730987 5.07465e-12 Final line search alpha, max atom move = 1 5.07465e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90383 | 0.90383 | 0.90383 | 0.0 | 81.83 Neigh | 0.066932 | 0.066932 | 0.066932 | 0.0 | 6.06 Comm | 0.061815 | 0.061815 | 0.061815 | 0.0 | 5.60 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.0013082 | 0.0013082 | 0.0013082 | 0.0 | 0.12 Other | | 0.07049 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 164408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164408 -409.78984 -409.78984 -308.10445 116.29161 -25.411085 -1015.1939 -409.78984 0 164500 -409.7943 -409.7943 -14.136925 -1.4019109 -26.70256 -14.306304 -409.7943 0 164600 -409.79435 -409.79435 0.80772955 4.7986553 0.80379463 -3.1792613 -409.79435 0 164700 -409.79435 -409.79435 1.5416166 3.5985112 2.0556322 -1.0292935 -409.79435 0 164800 -409.79435 -409.79435 0.0016866745 0.0085038096 0.010962588 -0.014406374 -409.79435 0 164900 -409.79435 -409.79435 -0.0053548277 -0.0058303117 -0.004815006 -0.0054191655 -409.79435 0 165000 -409.79435 -409.79435 -1.6883298e-05 7.4120092e-05 -0.0003877929 0.00026302292 -409.79435 0 165100 -409.79435 -409.79435 -1.1638647e-05 -3.747602e-05 1.145613e-06 1.4144657e-06 -409.79435 0 165200 -409.79435 -409.79435 2.5011504e-08 1.6312043e-08 2.7929942e-08 3.0792528e-08 -409.79435 0 165277 -409.79435 -409.79435 -4.7950083e-09 -1.9206865e-09 2.7935845e-09 -1.5257923e-08 -409.79435 0 Loop time of 1.0853 on 1 procs for 869 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.789835686 -409.794353438 -409.794353438 Force two-norm initial, final = 0.912558 1.46285e-11 Force max component initial, final = 0.870325 1.30823e-11 Final line search alpha, max atom move = 1 1.30823e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93355 | 0.93355 | 0.93355 | 0.0 | 86.02 Neigh | 0.036325 | 0.036325 | 0.036325 | 0.0 | 3.35 Comm | 0.025936 | 0.025936 | 0.025936 | 0.0 | 2.39 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.08 Other | | 0.08848 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165277 -409.8742 -409.8742 -355.54521 103.88873 -27.812292 -1142.7121 -409.8742 0 165300 -409.87958 -409.87958 5.4456219 0.96916533 -23.098244 38.465944 -409.87958 0 165400 -409.88004 -409.88004 1.4816612 1.4447929 -0.096431311 3.0966221 -409.88004 0 165500 -409.88005 -409.88005 3.0091827 2.2380434 2.5557039 4.2338007 -409.88005 0 165600 -409.88005 -409.88005 -0.86988648 2.0635605 -2.310314 -2.3629059 -409.88005 0 165700 -409.88005 -409.88005 0.08305771 0.27670837 0.087848677 -0.11538392 -409.88005 0 165800 -409.88005 -409.88005 0.0083651325 -0.01438967 0.00050950996 0.038975557 -409.88005 0 165900 -409.88005 -409.88005 0.00081439383 0.0030113048 0.0034796796 -0.0040478029 -409.88005 0 166000 -409.88005 -409.88005 6.9639851e-05 -0.00072973813 -0.0019624692 0.0029011269 -409.88005 0 166100 -409.88005 -409.88005 1.4675547e-07 -2.8246761e-07 1.6482581e-07 5.5790822e-07 -409.88005 0 166139 -409.88005 -409.88005 1.2578542e-08 1.4263576e-08 6.966499e-09 1.650555e-08 -409.88005 0 Loop time of 1.67508 on 1 procs for 862 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.874195888 -409.880054128 -409.880054128 Force two-norm initial, final = 1.0258 2.03778e-11 Force max component initial, final = 0.979343 1.4148e-11 Final line search alpha, max atom move = 1 1.4148e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3371 | 1.3371 | 1.3371 | 0.0 | 79.82 Neigh | 0.09431 | 0.09431 | 0.09431 | 0.0 | 5.63 Comm | 0.061994 | 0.061994 | 0.061994 | 0.0 | 3.70 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.06 Other | | 0.1805 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 166139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166139 -409.96992 -409.96992 -388.05221 84.778226 -26.973472 -1221.9614 -409.96992 0 166200 -409.97672 -409.97672 -20.091773 -62.264492 30.19121 -28.202039 -409.97672 0 166300 -409.97685 -409.97685 -6.300996 -5.9974708 -1.8280117 -11.077505 -409.97685 0 166400 -409.97685 -409.97685 -6.2589368 -1.3704548 -15.427359 -1.9789968 -409.97685 0 166500 -409.97686 -409.97686 6.7334672 5.7638488 -1.5264021 15.962955 -409.97686 0 166600 -409.97686 -409.97686 0.082475086 0.11342749 0.14032091 -0.0063231381 -409.97686 0 166700 -409.97686 -409.97686 0.0040993899 -0.0068981418 0.0027659636 0.016430348 -409.97686 0 166800 -409.97686 -409.97686 0.00054078019 0.001108576 -0.00014696038 0.00066072496 -409.97686 0 166900 -409.97686 -409.97686 1.9464846e-06 8.5309931e-06 9.5757665e-06 -1.2267306e-05 -409.97686 0 166993 -409.97686 -409.97686 -8.1262321e-09 -5.1681696e-09 -1.1232286e-08 -7.9782404e-09 -409.97686 0 Loop time of 1.15553 on 1 procs for 854 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.969917828 -409.976857239 -409.976857239 Force two-norm initial, final = 1.09733 1.47536e-11 Force max component initial, final = 1.0469 9.6198e-12 Final line search alpha, max atom move = 1 9.6198e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93989 | 0.93989 | 0.93989 | 0.0 | 81.34 Neigh | 0.044744 | 0.044744 | 0.044744 | 0.0 | 3.87 Comm | 0.040583 | 0.040583 | 0.040583 | 0.0 | 3.51 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.08 Other | | 0.1293 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166993 -410.0741 -410.0741 -401.48482 58.998432 -16.205026 -1247.2479 -410.0741 0 167000 -410.07952 -410.07952 -31.046354 8.6026491 -96.816829 -4.9248806 -410.07952 0 167100 -410.08164 -410.08164 1.5319778 1.3973227 0.90585743 2.2927533 -410.08164 0 167200 -410.08165 -410.08165 -1.7039511 -0.44800519 -2.5314872 -2.1323609 -410.08165 0 167300 -410.08165 -410.08165 0.098810856 0.065237579 0.01441845 0.21677654 -410.08165 0 167385 -410.08165 -410.08165 -1.1394628e-05 -2.2335552e-05 4.9884786e-05 -6.1733119e-05 -410.08165 0 Loop time of 0.90936 on 1 procs for 392 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.074100438 -410.0816468 -410.0816468 Force two-norm initial, final = 1.12151 1.82969e-06 Force max component initial, final = 1.06817 3.77446e-07 Final line search alpha, max atom move = 1 3.77446e-07 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76497 | 0.76497 | 0.76497 | 0.0 | 84.12 Neigh | 0.078378 | 0.078378 | 0.078378 | 0.0 | 8.62 Comm | 0.01434 | 0.01434 | 0.01434 | 0.0 | 1.58 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.05 Other | | 0.05115 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 167385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167385 -410.18193 -410.18193 -389.60062 30.300536 13.464712 -1212.5671 -410.18193 0 167400 -410.18846 -410.18846 -76.961614 -67.815834 -171.62766 8.5586506 -410.18846 0 167500 -410.18939 -410.18939 -19.224879 -33.4614 -4.7687838 -19.444454 -410.18939 0 167600 -410.1894 -410.1894 0.4316767 0.15263986 1.0023089 0.14008132 -410.1894 0 167700 -410.1894 -410.1894 1.5179953 0.85764491 3.6781173 0.018223762 -410.1894 0 167800 -410.1894 -410.1894 -0.02408672 0.18773717 -0.043062024 -0.2169353 -410.1894 0 167900 -410.1894 -410.1894 -0.10896228 -0.22005512 0.21107609 -0.31790782 -410.1894 0 168000 -410.1894 -410.1894 -0.044663663 -0.048267611 -0.0098467981 -0.075876579 -410.1894 0 168100 -410.1894 -410.1894 -0.0073830101 0.018974294 -0.089824976 0.048701651 -410.1894 0 168200 -410.1894 -410.1894 3.3232958e-06 -0.00014737049 -0.00012876956 0.00028610994 -410.1894 0 168300 -410.1894 -410.1894 5.6416153e-09 6.9133673e-09 2.6610674e-09 7.3504111e-09 -410.1894 0 168353 -410.1894 -410.1894 -5.5996703e-08 -5.7203527e-08 -6.7741714e-08 -4.3044867e-08 -410.1894 0 Loop time of 1.25253 on 1 procs for 968 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.181929211 -410.18939773 -410.18939773 Force two-norm initial, final = 1.09261 8.67581e-11 Force max component initial, final = 1.0381 5.79746e-11 Final line search alpha, max atom move = 1 5.79746e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0076 | 1.0076 | 1.0076 | 0.0 | 80.44 Neigh | 0.071029 | 0.071029 | 0.071029 | 0.0 | 5.67 Comm | 0.049251 | 0.049251 | 0.049251 | 0.0 | 3.93 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.0011032 | 0.0011032 | 0.0011032 | 0.0 | 0.09 Other | | 0.1234 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 168353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168353 -410.28666 -410.28666 -352.3149 -6.1042916 62.147321 -1112.9877 -410.28666 0 168400 -410.29304 -410.29304 -49.333146 -156.0383 46.084905 -38.046044 -410.29304 0 168500 -410.29325 -410.29325 0.22418767 4.8452463 -4.3573326 0.18464933 -410.29325 0 168600 -410.29326 -410.29326 -0.75517451 -1.4161716 -0.2648314 -0.58452054 -410.29326 0 168700 -410.29326 -410.29326 -0.56567498 -0.52949865 -0.79248697 -0.37503931 -410.29326 0 168800 -410.29326 -410.29326 0.047758962 0.059616655 0.021524435 0.062135795 -410.29326 0 168900 -410.29326 -410.29326 9.4110451e-05 0.00071784031 7.5888949e-05 -0.0005113979 -410.29326 0 169000 -410.29326 -410.29326 -3.4706688e-05 -6.3664576e-05 -1.4734123e-05 -2.5721366e-05 -410.29326 0 169100 -410.29326 -410.29326 2.6003944e-08 2.8016195e-08 3.4541937e-08 1.54537e-08 -410.29326 0 169200 -410.29326 -410.29326 -1.4182569e-09 1.4742847e-09 -2.1624902e-09 -3.5665651e-09 -410.29326 0 169213 -410.29326 -410.29326 1.2099722e-08 2.1487435e-09 1.1498207e-08 2.2652215e-08 -410.29326 0 Loop time of 1.02295 on 1 procs for 860 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.286661524 -410.293256271 -410.293256271 Force two-norm initial, final = 1.00684 2.23449e-11 Force max component initial, final = 0.952525 1.93909e-11 Final line search alpha, max atom move = 1 1.93909e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86972 | 0.86972 | 0.86972 | 0.0 | 85.02 Neigh | 0.037954 | 0.037954 | 0.037954 | 0.0 | 3.71 Comm | 0.028444 | 0.028444 | 0.028444 | 0.0 | 2.78 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.09 Other | | 0.0857 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169213 -410.3803 -410.3803 -294.67719 -58.167612 122.30492 -948.16888 -410.3803 0 169300 -410.38527 -410.38527 -1.7917331 0.98035124 -3.8790548 -2.4764957 -410.38527 0 169400 -410.38531 -410.38531 1.7112467 4.6534159 1.2584135 -0.77808945 -410.38531 0 169500 -410.38531 -410.38531 0.65377402 0.30575366 -0.2175671 1.8731355 -410.38531 0 169600 -410.38532 -410.38532 0.50546917 0.67369186 0.34622734 0.4964883 -410.38532 0 169700 -410.38532 -410.38532 0.00090798133 -0.0051706995 0.00098010903 0.0069145345 -410.38532 0 169800 -410.38532 -410.38532 1.8058943e-05 -6.6388841e-06 0.00024375303 -0.00018293732 -410.38532 0 169900 -410.38532 -410.38532 7.9231104e-07 -3.9657827e-06 1.1670993e-06 5.1756165e-06 -410.38532 0 169986 -410.38532 -410.38532 -4.1934908e-08 -5.5093406e-08 -3.4121444e-08 -3.6589876e-08 -410.38532 0 Loop time of 1.00378 on 1 procs for 773 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.38030216 -410.385315044 -410.385315044 Force two-norm initial, final = 0.866754 7.10831e-11 Force max component initial, final = 0.811233 4.71201e-11 Final line search alpha, max atom move = 1 4.71201e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80555 | 0.80555 | 0.80555 | 0.0 | 80.25 Neigh | 0.10672 | 0.10672 | 0.10672 | 0.0 | 10.63 Comm | 0.023507 | 0.023507 | 0.023507 | 0.0 | 2.34 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.08 Other | | 0.06712 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19746 ave 19746 max 19746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19746 Ave neighs/atom = 170.224 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 : 169986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169986 -410.45491 -410.45491 -220.84401 -125.38867 185.90209 -723.04544 -410.45491 0 170000 -410.45759 -410.45759 -151.94444 -316.12562 103.45815 -243.16585 -410.45759 0 170100 -410.45796 -410.45796 -3.4067144 -5.3559861 -4.7657082 -0.09844898 -410.45796 0 170200 -410.45797 -410.45797 -3.4486933 -5.3214203 -4.9623148 -0.062344784 -410.45797 0 170300 -410.45797 -410.45797 -1.0943206 -1.3388239 -1.9505929 0.0064548992 -410.45797 0 170400 -410.45797 -410.45797 -0.013820339 0.018610623 -0.073011876 0.012940236 -410.45797 0 170500 -410.45797 -410.45797 -0.025535072 0.012567535 -0.062042848 -0.027129902 -410.45797 0 170600 -410.45797 -410.45797 -0.0018243218 -0.00093589435 -0.0013696831 -0.0031673879 -410.45797 0 170700 -410.45797 -410.45797 -1.6591617e-06 9.2543347e-06 1.089295e-05 -2.512477e-05 -410.45797 0 170774 -410.45797 -410.45797 -7.8571777e-09 -1.8461871e-08 -2.012847e-08 1.5018808e-08 -410.45797 0 Loop time of 0.930029 on 1 procs for 788 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.454912853 -410.457972829 -410.457972829 Force two-norm initial, final = 0.684508 4.13152e-11 Force max component initial, final = 0.618476 1.72115e-11 Final line search alpha, max atom move = 1 1.72115e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77936 | 0.77936 | 0.77936 | 0.0 | 83.80 Neigh | 0.019741 | 0.019741 | 0.019741 | 0.0 | 2.12 Comm | 0.022942 | 0.022942 | 0.022942 | 0.0 | 2.47 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.09 Other | | 0.107 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 170774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170774 -410.50434 -410.50434 -135.43502 -199.31864 245.84967 -452.83607 -410.50434 0 170800 -410.50558 -410.50558 -17.236702 -84.873105 65.586776 -32.423777 -410.50558 0 170900 -410.50564 -410.50564 0.20014583 0.37378138 0.19657293 0.030083165 -410.50564 0 171000 -410.50564 -410.50564 -0.032031393 0.0025635807 0.054173441 -0.1528312 -410.50564 0 171100 -410.50564 -410.50564 -0.0046703625 -0.014691914 0.0041965557 -0.0035157295 -410.50564 0 171200 -410.50564 -410.50564 1.5725641e-07 -3.4421349e-07 1.456594e-08 8.0141676e-07 -410.50564 0 171278 -410.50564 -410.50564 -2.4507878e-09 -2.549105e-09 -1.9343561e-09 -2.8689024e-09 -410.50564 0 Loop time of 0.496804 on 1 procs for 504 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.504338804 -410.505642022 -410.505642022 Force two-norm initial, final = 0.494326 4.48636e-12 Force max component initial, final = 0.387279 2.45389e-12 Final line search alpha, max atom move = 1 2.45389e-12 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4244 | 0.4244 | 0.4244 | 0.0 | 85.43 Neigh | 0.013922 | 0.013922 | 0.013922 | 0.0 | 2.80 Comm | 0.01441 | 0.01441 | 0.01441 | 0.0 | 2.90 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.09 Other | | 0.04352 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171278 -410.52601 -410.52601 -49.205905 -269.88102 293.74261 -171.47931 -410.52601 0 171300 -410.52628 -410.52628 -4.3052413 -2.2697032 -8.6497605 -1.9962601 -410.52628 0 171400 -410.5263 -410.5263 0.88955047 0.67343558 1.2518173 0.74339857 -410.5263 0 171500 -410.5263 -410.5263 -0.003255315 -0.01290144 0.016145783 -0.013010288 -410.5263 0 171600 -410.5263 -410.5263 -0.00037407592 -0.00033555739 0.00060975526 -0.0013964256 -410.5263 0 171700 -410.5263 -410.5263 1.4655826e-07 1.5494175e-07 1.3801957e-07 1.4671345e-07 -410.5263 0 171767 -410.5263 -410.5263 2.1672876e-08 3.6744249e-08 1.4026539e-08 1.424784e-08 -410.5263 0 Loop time of 0.608481 on 1 procs for 489 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.526012108 -410.52629677 -410.52629677 Force two-norm initial, final = 0.376682 3.75182e-11 Force max component initial, final = 0.251192 3.14269e-11 Final line search alpha, max atom move = 1 3.14269e-11 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50231 | 0.50231 | 0.50231 | 0.0 | 82.55 Neigh | 0.010958 | 0.010958 | 0.010958 | 0.0 | 1.80 Comm | 0.013541 | 0.013541 | 0.013541 | 0.0 | 2.23 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.08 Other | | 0.0811 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19754 ave 19754 max 19754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19754 Ave neighs/atom = 170.293 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171767 -410.52182 -410.52182 23.979516 -327.77032 322.95795 76.750915 -410.52182 0 171800 -410.52194 -410.52194 3.6044794 1.5810192 4.1321785 5.1002405 -410.52194 0 171900 -410.52194 -410.52194 0.10524926 -0.27043219 0.45903366 0.1271463 -410.52194 0 172000 -410.52194 -410.52194 0.26674295 0.37930722 0.32529451 0.095627106 -410.52194 0 172100 -410.52194 -410.52194 0.1750868 0.18074084 0.12664647 0.21787308 -410.52194 0 172200 -410.52194 -410.52194 0.00070572604 -0.024638997 -0.013403874 0.040160049 -410.52194 0 172300 -410.52194 -410.52194 2.9988901e-05 1.4354099e-05 7.5038849e-06 6.8108719e-05 -410.52194 0 172400 -410.52194 -410.52194 -2.2281721e-07 -3.6399837e-07 -1.141391e-07 -1.9031414e-07 -410.52194 0 172500 -410.52194 -410.52194 -7.0339384e-10 2.4945845e-09 -1.0697881e-09 -3.5349779e-09 -410.52194 0 172567 -410.52194 -410.52194 -1.3666358e-08 -1.4934295e-08 -2.1717736e-08 -4.3470422e-09 -410.52194 0 Loop time of 0.776319 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 = -410.521821518 -410.521942565 -410.521942565 Force two-norm initial, final = 0.399834 2.39013e-11 Force max component initial, final = 0.28028 1.85665e-11 Final line search alpha, max atom move = 1 1.85665e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6787 | 0.6787 | 0.6787 | 0.0 | 87.42 Neigh | 0.0048678 | 0.0048678 | 0.0048678 | 0.0 | 0.63 Comm | 0.021899 | 0.021899 | 0.021899 | 0.0 | 2.82 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.10 Other | | 0.06993 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19762 ave 19762 max 19762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19762 Ave neighs/atom = 170.362 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172567 -410.48968 -410.48968 86.177442 11.773049 -54.035697 300.79497 -410.48968 0 172600 -410.49021 -410.49021 0.83891244 3.3119024 1.1601885 -1.9553536 -410.49021 0 172700 -410.49022 -410.49022 -1.442615 -1.5931744 0.2997878 -3.0344585 -410.49022 0 172800 -410.49022 -410.49022 -0.06974162 -0.050425217 0.020784756 -0.1795844 -410.49022 0 172900 -410.49022 -410.49022 -0.012574603 -0.01774476 -0.021974656 0.0019956067 -410.49022 0 173000 -410.49022 -410.49022 0.00016661322 3.6286285e-05 -0.00057561806 0.0010391714 -410.49022 0 173100 -410.49022 -410.49022 -2.0989133e-07 -6.8481989e-07 -4.4743116e-07 5.0257706e-07 -410.49022 0 173168 -410.49022 -410.49022 3.2256095e-07 7.3585117e-07 -6.3369891e-09 2.3816866e-07 -410.49022 0 Loop time of 0.64876 on 1 procs for 601 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 = -410.489678475 -410.49022464 -410.49022464 Force two-norm initial, final = 0.27956 6.6679e-10 Force max component initial, final = 0.257217 6.29294e-10 Final line search alpha, max atom move = 1 6.29294e-10 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55705 | 0.55705 | 0.55705 | 0.0 | 85.86 Neigh | 0.016274 | 0.016274 | 0.016274 | 0.0 | 2.51 Comm | 0.018301 | 0.018301 | 0.018301 | 0.0 | 2.82 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.10 Other | | 0.05633 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19770 ave 19770 max 19770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19770 Ave neighs/atom = 170.431 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 : 173168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173168 -410.45963 -410.45963 95.922624 -351.99026 308.67499 331.08314 -410.45963 0 173200 -410.46027 -410.46027 -1.3341282 3.9687742 -5.0746749 -2.8964838 -410.46027 0 173300 -410.46029 -410.46029 0.30889417 0.057536731 0.20874886 0.66039691 -410.46029 0 173400 -410.46029 -410.46029 0.020561042 -0.13819804 -0.001635891 0.20151706 -410.46029 0 173500 -410.46029 -410.46029 0.0012150313 0.0038291965 0.00063313677 -0.00081723921 -410.46029 0 173600 -410.46029 -410.46029 -2.6955736e-06 -4.8013616e-07 -5.6109202e-06 -1.9956643e-06 -410.46029 0 173682 -410.46029 -410.46029 3.5583347e-09 5.70053e-09 1.6101048e-09 3.3643693e-09 -410.46029 0 Loop time of 0.529429 on 1 procs for 514 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.459625746 -410.460290906 -410.460290906 Force two-norm initial, final = 0.500745 6.46483e-12 Force max component initial, final = 0.301014 4.87684e-12 Final line search alpha, max atom move = 1 4.87684e-12 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45878 | 0.45878 | 0.45878 | 0.0 | 86.66 Neigh | 0.013235 | 0.013235 | 0.013235 | 0.0 | 2.50 Comm | 0.014249 | 0.014249 | 0.014249 | 0.0 | 2.69 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.09 Other | | 0.04261 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 Neighbor list builds = 29 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173682 -410.41724 -410.41724 127.0256 -355.69759 298.16206 438.61233 -410.41724 0 173700 -410.41823 -410.41823 -4.1505356 -30.185677 -5.2818274 23.015898 -410.41823 0 173800 -410.41835 -410.41835 -1.4827686 -1.5098782 -1.2398539 -1.6985737 -410.41835 0 173900 -410.41835 -410.41835 -1.3077092 -1.0327699 -1.1734487 -1.7169089 -410.41835 0 174000 -410.41835 -410.41835 -0.76775926 -0.51709836 -0.85281772 -0.93336168 -410.41835 0 174100 -410.41835 -410.41835 -0.0070386317 -0.02250092 -0.0061610755 0.0075461002 -410.41835 0 174200 -410.41835 -410.41835 0.0021156241 0.0026119968 1.1015264e-05 0.0037238601 -410.41835 0 174300 -410.41835 -410.41835 -5.4903634e-06 -1.7440251e-06 2.8182942e-05 -4.2910008e-05 -410.41835 0 174400 -410.41835 -410.41835 -2.6899952e-06 -2.7296986e-06 -2.712739e-06 -2.6275479e-06 -410.41835 0 174472 -410.41835 -410.41835 -3.9959411e-09 2.2050398e-11 -2.8684745e-09 -9.1413991e-09 -410.41835 0 Loop time of 0.838159 on 1 procs for 790 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.417244195 -410.418348045 -410.418348045 Force two-norm initial, final = 0.56295 1.5568e-11 Force max component initial, final = 0.375116 7.81712e-12 Final line search alpha, max atom move = 1 7.81712e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69956 | 0.69956 | 0.69956 | 0.0 | 83.46 Neigh | 0.049085 | 0.049085 | 0.049085 | 0.0 | 5.86 Comm | 0.02209 | 0.02209 | 0.02209 | 0.0 | 2.64 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.09 Other | | 0.06652 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174472 -410.36974 -410.36974 149.23963 -317.28103 272.20149 492.79844 -410.36974 0 174500 -410.371 -410.371 -12.203885 0.87281642 -46.515767 9.0312968 -410.371 0 174600 -410.37106 -410.37106 -0.53467907 0.49826608 -3.6174611 1.5151578 -410.37106 0 174700 -410.37106 -410.37106 -0.13328505 0.038825896 -0.16071507 -0.27796597 -410.37106 0 174800 -410.37106 -410.37106 -0.044604565 -0.11110687 -0.0024599592 -0.020246864 -410.37106 0 174900 -410.37106 -410.37106 -0.01329089 -0.025357306 0.0038653154 -0.018380678 -410.37106 0 175000 -410.37106 -410.37106 -9.2678116e-05 -0.00068581831 0.00032399005 8.3793918e-05 -410.37106 0 175100 -410.37106 -410.37106 -1.4378345e-07 9.2350027e-07 -1.7856785e-06 4.3082792e-07 -410.37106 0 175200 -410.37106 -410.37106 1.4660201e-07 1.6820093e-07 1.9366477e-07 7.7940332e-08 -410.37106 0 175287 -410.37106 -410.37106 -1.7412865e-09 -2.4183115e-10 -7.0586189e-09 2.0765907e-09 -410.37106 0 Loop time of 1.1707 on 1 procs for 815 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.369744168 -410.371062617 -410.371062617 Force two-norm initial, final = 0.573099 9.49316e-12 Force max component initial, final = 0.421495 6.03701e-12 Final line search alpha, max atom move = 1 6.03701e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.035 | 1.035 | 1.035 | 0.0 | 88.41 Neigh | 0.016017 | 0.016017 | 0.016017 | 0.0 | 1.37 Comm | 0.02425 | 0.02425 | 0.02425 | 0.0 | 2.07 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.07 Other | | 0.09451 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175287 -410.32302 -410.32302 170.28624 -229.7421 235.76019 504.84063 -410.32302 0 175300 -410.32413 -410.32413 -37.00902 7.3530258 78.541706 -196.92179 -410.32413 0 175400 -410.32431 -410.32431 -1.232655 -1.1367549 -1.4012006 -1.1600095 -410.32431 0 175500 -410.32431 -410.32431 -0.033029711 0.033395078 0.11687738 -0.24936159 -410.32431 0 175600 -410.32431 -410.32431 0.0004882517 0.0015494358 0.00069588085 -0.0007805615 -410.32431 0 175700 -410.32431 -410.32431 3.4287837e-07 -6.4027457e-07 1.4808254e-06 1.8808429e-07 -410.32431 0 175800 -410.32431 -410.32431 4.4385349e-09 8.1533694e-10 2.6242877e-09 9.87598e-09 -410.32431 0 175830 -410.32431 -410.32431 3.93822e-09 9.140746e-09 3.6998051e-09 -1.025891e-09 -410.32431 0 Loop time of 0.679029 on 1 procs for 543 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.323020418 -410.324309867 -410.324309867 Force two-norm initial, final = 0.536886 9.0435e-12 Force max component initial, final = 0.431841 7.8215e-12 Final line search alpha, max atom move = 1 7.8215e-12 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56819 | 0.56819 | 0.56819 | 0.0 | 83.68 Neigh | 0.025516 | 0.025516 | 0.025516 | 0.0 | 3.76 Comm | 0.01813 | 0.01813 | 0.01813 | 0.0 | 2.67 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.09 Other | | 0.06649 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19754 ave 19754 max 19754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19754 Ave neighs/atom = 170.293 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 : 175830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175830 -410.28163 -410.28163 187.79694 -107.59902 193.38228 477.60757 -410.28163 0 175900 -410.28269 -410.28269 -3.0281342 2.2372443 -8.0801385 -3.2415083 -410.28269 0 176000 -410.2827 -410.2827 -0.19249401 1.8218476 -1.3333852 -1.0659444 -410.2827 0 176100 -410.2827 -410.2827 0.49048025 -0.031712918 0.60910883 0.89404485 -410.2827 0 176200 -410.2827 -410.2827 -0.0067617068 0.017294435 0.059005791 -0.096585346 -410.2827 0 176300 -410.2827 -410.2827 -0.011924696 -0.024969939 -0.0084806381 -0.002323512 -410.2827 0 176400 -410.2827 -410.2827 -0.0012215056 -0.0020021051 -0.00049742566 -0.001164986 -410.2827 0 176500 -410.2827 -410.2827 -5.9400345e-05 -6.2639985e-05 -6.0600391e-05 -5.496066e-05 -410.2827 0 176575 -410.2827 -410.2827 -6.567187e-08 1.0895528e-06 -2.6755987e-07 -1.0190085e-06 -410.2827 0 Loop time of 0.882917 on 1 procs for 745 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.281627998 -410.282699421 -410.282699421 Force two-norm initial, final = 0.470253 3.81457e-09 Force max component initial, final = 0.408596 9.32347e-10 Final line search alpha, max atom move = 1 9.32347e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7574 | 0.7574 | 0.7574 | 0.0 | 85.78 Neigh | 0.026811 | 0.026811 | 0.026811 | 0.0 | 3.04 Comm | 0.024552 | 0.024552 | 0.024552 | 0.0 | 2.78 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.09 Other | | 0.07317 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 176575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176575 -410.24875 -410.24875 188.57763 8.9718825 147.05956 409.70143 -410.24875 0 176600 -410.24943 -410.24943 -20.772754 -46.615179 30.504744 -46.207825 -410.24943 0 176700 -410.24948 -410.24948 -0.89087107 -1.1590581 -0.74430802 -0.76924706 -410.24948 0 176800 -410.24948 -410.24948 -0.75853733 -0.51647838 -1.2161009 -0.54303268 -410.24948 0 176900 -410.24948 -410.24948 -0.05350791 -0.15102539 -0.039457298 0.029958963 -410.24948 0 177000 -410.24948 -410.24948 -0.076520555 -0.063484656 -0.070210283 -0.095866728 -410.24948 0 177100 -410.24948 -410.24948 1.0151832e-05 0.00069413602 0.0006027959 -0.0012664764 -410.24948 0 177200 -410.24948 -410.24948 1.3361259e-05 3.0515552e-06 -1.0330779e-05 4.7363e-05 -410.24948 0 177300 -410.24948 -410.24948 4.1892021e-08 -6.6258231e-07 -5.2177277e-07 1.3100311e-06 -410.24948 0 177318 -410.24948 -410.24948 -9.9057069e-08 -3.5365932e-07 -5.268791e-07 5.8336721e-07 -410.24948 0 Loop time of 1.34926 on 1 procs for 743 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.248748265 -410.249484478 -410.249484478 Force two-norm initial, final = 0.388497 7.50663e-10 Force max component initial, final = 0.350551 4.99135e-10 Final line search alpha, max atom move = 1 4.99135e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1978 | 1.1978 | 1.1978 | 0.0 | 88.77 Neigh | 0.016604 | 0.016604 | 0.016604 | 0.0 | 1.23 Comm | 0.023254 | 0.023254 | 0.023254 | 0.0 | 1.72 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.06 Other | | 0.1106 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177318 -410.22645 -410.22645 155.6463 68.850885 95.426363 302.66166 -410.22645 0 177400 -410.22682 -410.22682 1.0337468 0.8409033 1.2701966 0.9901404 -410.22682 0 177500 -410.22682 -410.22682 1.1355905 1.5988477 1.5599813 0.24794253 -410.22682 0 177600 -410.22682 -410.22682 0.14360755 0.1908176 -0.1648298 0.40483485 -410.22682 0 177700 -410.22682 -410.22682 -0.00067232999 -0.00070240011 -0.0060153586 0.0047007687 -410.22682 0 177743 -410.22682 -410.22682 -0.0049919494 -0.0038376144 -0.0062480895 -0.0048901443 -410.22682 0 Loop time of 0.436397 on 1 procs for 425 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 = -410.226451295 -410.226820332 -410.226820332 Force two-norm initial, final = 0.287926 9.69743e-06 Force max component initial, final = 0.259001 5.34752e-06 Final line search alpha, max atom move = 1 5.34752e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37516 | 0.37516 | 0.37516 | 0.0 | 85.97 Neigh | 0.01369 | 0.01369 | 0.01369 | 0.0 | 3.14 Comm | 0.012094 | 0.012094 | 0.012094 | 0.0 | 2.77 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.09 Other | | 0.035 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177743 -410.21584 -410.21584 86.259372 54.182903 37.573769 167.02144 -410.21584 0 177800 -410.21593 -410.21593 0.086577765 5.8891193 -4.2416419 -1.3877441 -410.21593 0 177900 -410.21594 -410.21594 1.1789995 1.6125204 0.17565016 1.748828 -410.21594 0 178000 -410.21594 -410.21594 0.32870534 0.12834853 0.3754176 0.48234988 -410.21594 0 178100 -410.21594 -410.21594 1.3011232 1.4152572 0.99333756 1.4947748 -410.21594 0 178200 -410.21594 -410.21594 0.0027380386 -0.014837606 0.037197412 -0.01414569 -410.21594 0 178300 -410.21594 -410.21594 -0.00053820059 0.0037251386 -0.00076531488 -0.0045744255 -410.21594 0 178400 -410.21594 -410.21594 -5.373709e-06 -0.00011352965 5.1688483e-05 4.5720042e-05 -410.21594 0 178460 -410.21594 -410.21594 -3.7278486e-07 -2.8026437e-07 -5.1698974e-07 -3.2110047e-07 -410.21594 0 Loop time of 0.742399 on 1 procs for 717 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.215844746 -410.215936349 -410.215936349 Force two-norm initial, final = 0.157416 2.2729e-09 Force max component initial, final = 0.142945 6.29193e-10 Final line search alpha, max atom move = 1 6.29193e-10 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63804 | 0.63804 | 0.63804 | 0.0 | 85.94 Neigh | 0.014944 | 0.014944 | 0.014944 | 0.0 | 2.01 Comm | 0.021862 | 0.021862 | 0.021862 | 0.0 | 2.94 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.09 Other | | 0.06669 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178460 -410.21707 -410.21707 -1.7407207 -0.97143675 -22.583251 18.332525 -410.21707 0 178500 -410.21709 -410.21709 -0.4765409 1.1691963 -3.7368168 1.1379978 -410.21709 0 178600 -410.21709 -410.21709 0.45215146 -0.36647613 0.38920667 1.3337238 -410.21709 0 178700 -410.21709 -410.21709 0.047408369 -0.128855 0.61565093 -0.34457083 -410.21709 0 178800 -410.21709 -410.21709 -0.39651789 -0.42503098 -0.39463539 -0.3698873 -410.21709 0 178900 -410.21709 -410.21709 -0.034249691 -0.012161088 -0.058973423 -0.031614561 -410.21709 0 179000 -410.21709 -410.21709 -0.018589518 0.0069386345 -0.018835634 -0.043871553 -410.21709 0 179100 -410.21709 -410.21709 -0.02037242 -0.022692647 -0.022675748 -0.015748865 -410.21709 0 179140 -410.21709 -410.21709 -0.0086527865 -0.012997575 -0.0050293035 -0.0079314805 -410.21709 0 Loop time of 0.7817 on 1 procs for 680 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.217067985 -410.217086428 -410.217086428 Force two-norm initial, final = 0.0322151 1.39902e-05 Force max component initial, final = 0.0193291 1.11247e-05 Final line search alpha, max atom move = 1 1.11247e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67235 | 0.67235 | 0.67235 | 0.0 | 86.01 Neigh | 0.0041742 | 0.0041742 | 0.0041742 | 0.0 | 0.53 Comm | 0.019359 | 0.019359 | 0.019359 | 0.0 | 2.48 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.09 Other | | 0.08496 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 179140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179140 -410.22945 -410.22945 -80.273521 -34.369986 -78.167011 -128.28357 -410.22945 0 179200 -410.22962 -410.22962 -1.612954 -2.0703397 -1.1807209 -1.5878014 -410.22962 0 179300 -410.22962 -410.22962 -0.77890613 0.3320498 -1.3973577 -1.2714105 -410.22962 0 179400 -410.22962 -410.22962 -0.26873995 0.34417995 -1.0024523 -0.14794746 -410.22962 0 179500 -410.22962 -410.22962 -1.2821853 -0.71275854 -1.9089096 -1.2248877 -410.22962 0 179600 -410.22962 -410.22962 0.00020313339 0.00076704544 -0.0022332073 0.0020755621 -410.22962 0 179632 -410.22962 -410.22962 0.00034815621 -0.0052379771 0.00057624346 0.0057062022 -410.22962 0 Loop time of 0.874568 on 1 procs for 492 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.229445018 -410.229619148 -410.229619148 Force two-norm initial, final = 0.144581 6.69054e-06 Force max component initial, final = 0.109798 4.88382e-06 Final line search alpha, max atom move = 1 4.88382e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8027 | 0.8027 | 0.8027 | 0.0 | 91.78 Neigh | 0.0079494 | 0.0079494 | 0.0079494 | 0.0 | 0.91 Comm | 0.01532 | 0.01532 | 0.01532 | 0.0 | 1.75 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.06 Other | | 0.04795 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 179632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179632 -410.25178 -410.25178 -130.86963 -4.4167682 -126.05881 -262.13332 -410.25178 0 179700 -410.25226 -410.25226 -3.8122618 5.0478511 -0.36425221 -16.120384 -410.25226 0 179800 -410.25227 -410.25227 -2.2351458 -3.2993282 -2.1638395 -1.2422696 -410.25227 0 179900 -410.25227 -410.25227 -1.7882425 -1.3819852 -1.1142673 -2.8684751 -410.25227 0 180000 -410.25227 -410.25227 0.0019630508 -0.033290716 0.06868432 -0.029504452 -410.25227 0 180100 -410.25227 -410.25227 0.0015420843 -0.0026848256 -0.014561292 0.021872371 -410.25227 0 180200 -410.25227 -410.25227 -0.00039946073 0.0016708433 -0.0017956367 -0.0010735888 -410.25227 0 180300 -410.25227 -410.25227 5.6277501e-06 6.2683096e-06 -5.0479914e-07 1.111974e-05 -410.25227 0 180400 -410.25227 -410.25227 -7.3247202e-07 -6.2297858e-07 -5.4294292e-07 -1.0314946e-06 -410.25227 0 180500 -410.25227 -410.25227 -2.3904783e-09 -2.0586403e-08 1.9039647e-08 -5.6246788e-09 -410.25227 0 180524 -410.25227 -410.25227 -4.1653203e-09 -6.2610635e-09 -3.5619737e-09 -2.6729236e-09 -410.25227 0 Loop time of 0.911698 on 1 procs for 892 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 = -410.251778822 -410.252268726 -410.252268726 Force two-norm initial, final = 0.266071 7.41567e-12 Force max component initial, final = 0.224345 5.35784e-12 Final line search alpha, max atom move = 1 5.35784e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78284 | 0.78284 | 0.78284 | 0.0 | 85.87 Neigh | 0.023002 | 0.023002 | 0.023002 | 0.0 | 2.52 Comm | 0.026045 | 0.026045 | 0.026045 | 0.0 | 2.86 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.09 Other | | 0.07876 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 180524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180524 -410.28257 -410.28257 -156.57504 77.382784 -168.74761 -378.36029 -410.28257 0 180600 -410.28344 -410.28344 -2.340251 -4.0364612 -3.6955966 0.71130484 -410.28344 0 180700 -410.28345 -410.28345 -0.16584792 1.6338936 1.7424395 -3.8738769 -410.28345 0 180800 -410.28345 -410.28345 0.030334461 0.030448123 -0.015047476 0.075602737 -410.28345 0 180900 -410.28345 -410.28345 0.0021609966 0.012635901 -0.0075286997 0.0013757886 -410.28345 0 181000 -410.28345 -410.28345 -0.00029708161 -0.0023897397 -0.004527015 0.0060255099 -410.28345 0 181084 -410.28345 -410.28345 4.7855395e-05 7.6957181e-05 0.00010887337 -4.2264366e-05 -410.28345 0 Loop time of 0.599991 on 1 procs for 560 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.28257028 -410.28344944 -410.28344944 Force two-norm initial, final = 0.380182 1.20137e-07 Force max component initial, final = 0.323783 9.31607e-08 Final line search alpha, max atom move = 1 9.31607e-08 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49921 | 0.49921 | 0.49921 | 0.0 | 83.20 Neigh | 0.030617 | 0.030617 | 0.030617 | 0.0 | 5.10 Comm | 0.018227 | 0.018227 | 0.018227 | 0.0 | 3.04 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.10 Other | | 0.05122 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 62 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181084 -410.31984 -410.31984 -170.20336 167.77138 -209.40161 -468.97986 -410.31984 0 181100 -410.3209 -410.3209 -46.980781 -78.247733 -26.409769 -36.284841 -410.3209 0 181200 -410.32108 -410.32108 5.9840611 5.6188791 6.5846504 5.7486538 -410.32108 0 181300 -410.32109 -410.32109 0.14984244 0.038442276 0.14147716 0.26960788 -410.32109 0 181400 -410.32109 -410.32109 -0.084677525 -0.0575235 -0.078704837 -0.11780424 -410.32109 0 181500 -410.32109 -410.32109 0.0016884106 -0.0026212225 -0.050692534 0.058378988 -410.32109 0 181600 -410.32109 -410.32109 4.1773606e-05 9.1526849e-05 7.3845746e-05 -4.0051779e-05 -410.32109 0 181700 -410.32109 -410.32109 -2.2676538e-06 -2.9804268e-06 -9.7995696e-07 -2.8425775e-06 -410.32109 0 181758 -410.32109 -410.32109 -1.2004713e-08 2.0385503e-07 -7.8195331e-08 -1.6167384e-07 -410.32109 0 Loop time of 0.71413 on 1 procs for 674 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 = -410.319837036 -410.321088303 -410.321088303 Force two-norm initial, final = 0.482456 2.90157e-10 Force max component initial, final = 0.401279 1.74372e-10 Final line search alpha, max atom move = 1 1.74372e-10 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59881 | 0.59881 | 0.59881 | 0.0 | 83.85 Neigh | 0.033233 | 0.033233 | 0.033233 | 0.0 | 4.65 Comm | 0.020953 | 0.020953 | 0.020953 | 0.0 | 2.93 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.09 Other | | 0.06035 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181758 -410.36051 -410.36051 -173.96052 239.59888 -247.10845 -514.37199 -410.36051 0 181800 -410.36189 -410.36189 21.620475 33.766266 35.2133 -4.1181423 -410.36189 0 181900 -410.36197 -410.36197 0.72872288 2.238511 0.56484124 -0.61718357 -410.36197 0 182000 -410.36197 -410.36197 0.94716585 0.64792636 1.7033539 0.49021725 -410.36197 0 182100 -410.36197 -410.36197 0.022784978 0.021384678 0.089531187 -0.04256093 -410.36197 0 182200 -410.36197 -410.36197 2.0991711e-06 6.6252471e-05 9.7627091e-05 -0.00015758205 -410.36197 0 182300 -410.36197 -410.36197 -2.6698311e-08 -3.5492065e-07 2.1896922e-07 5.5856493e-08 -410.36197 0 182399 -410.36197 -410.36197 -3.1573005e-08 -3.1798512e-08 -2.9717334e-08 -3.320317e-08 -410.36197 0 Loop time of 0.655712 on 1 procs for 641 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 = -410.360511361 -410.36196685 -410.36196685 Force two-norm initial, final = 0.548787 4.70964e-11 Force max component initial, final = 0.440053 2.84091e-11 Final line search alpha, max atom move = 1 2.84091e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55073 | 0.55073 | 0.55073 | 0.0 | 83.99 Neigh | 0.030066 | 0.030066 | 0.030066 | 0.0 | 4.59 Comm | 0.018984 | 0.018984 | 0.018984 | 0.0 | 2.90 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.09 Other | | 0.05519 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 182399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182399 -410.39982 -410.39982 -159.15603 288.17629 -277.29924 -488.34514 -410.39982 0 182400 -410.39992 -410.39992 201.49982 328.5892 128.97981 146.93046 -410.39992 0 182500 -410.40112 -410.40112 -7.8114325 5.2139488 -8.3190045 -20.329242 -410.40112 0 182600 -410.40113 -410.40113 0.22739555 0.30630355 -0.1072915 0.48317461 -410.40113 0 182700 -410.40113 -410.40113 0.25754967 0.14049491 0.39261556 0.23953855 -410.40113 0 182800 -410.40113 -410.40113 0.00052288704 0.0016857985 -0.00088905456 0.00077191713 -410.40113 0 182900 -410.40113 -410.40113 3.328286e-09 3.7791394e-08 -2.8503266e-08 6.9673026e-10 -410.40113 0 182917 -410.40113 -410.40113 -3.3898761e-10 4.5007804e-09 -2.86596e-09 -2.6517833e-09 -410.40113 0 Loop time of 0.559238 on 1 procs for 518 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.399816225 -410.401134123 -410.401134123 Force two-norm initial, final = 0.556385 7.71128e-12 Force max component initial, final = 0.417721 3.84822e-12 Final line search alpha, max atom move = 1 3.84822e-12 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45884 | 0.45884 | 0.45884 | 0.0 | 82.05 Neigh | 0.035718 | 0.035718 | 0.035718 | 0.0 | 6.39 Comm | 0.017135 | 0.017135 | 0.017135 | 0.0 | 3.06 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.09 Other | | 0.04691 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182917 -410.43109 -410.43109 -115.48316 318.25263 -294.34035 -370.36177 -410.43109 0 183000 -410.43188 -410.43188 6.6746917 6.1034848 5.6807266 8.2398635 -410.43188 0 183100 -410.4319 -410.4319 0.18067794 -0.76359348 0.27724778 1.0283795 -410.4319 0 183200 -410.4319 -410.4319 -0.10771619 -0.12274964 -0.14024908 -0.060149852 -410.4319 0 183300 -410.4319 -410.4319 0.0054420622 -0.027470678 -0.042935403 0.086732267 -410.4319 0 183400 -410.4319 -410.4319 6.3297426e-07 -1.3354423e-06 -3.7840012e-06 7.0183662e-06 -410.4319 0 183500 -410.4319 -410.4319 1.2680807e-07 2.8540559e-08 2.236968e-07 1.2818686e-07 -410.4319 0 183591 -410.4319 -410.4319 -2.0021908e-08 -1.8798472e-08 -6.2315724e-09 -3.503568e-08 -410.4319 0 Loop time of 0.704774 on 1 procs for 674 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 = -410.431085765 -410.431899745 -410.431899745 Force two-norm initial, final = 0.498435 3.45179e-11 Force max component initial, final = 0.316755 2.99677e-11 Final line search alpha, max atom move = 1 2.99677e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59523 | 0.59523 | 0.59523 | 0.0 | 84.46 Neigh | 0.028486 | 0.028486 | 0.028486 | 0.0 | 4.04 Comm | 0.020386 | 0.020386 | 0.020386 | 0.0 | 2.89 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.10 Other | | 0.05988 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183591 -410.44659 -410.44659 -41.262213 327.25476 -293.4065 -157.6349 -410.44659 0 183600 -410.44678 -410.44678 -58.880233 -106.44587 9.926758 -80.12159 -410.44678 0 183700 -410.44684 -410.44684 0.33484733 0.09675033 1.4511951 -0.5434034 -410.44684 0 183800 -410.44684 -410.44684 -0.79758683 -0.16846609 -1.0729244 -1.15137 -410.44684 0 183900 -410.44684 -410.44684 0.54772672 -0.030898077 1.3290712 0.34500705 -410.44684 0 184000 -410.44684 -410.44684 -0.049980171 -0.29561308 0.34069856 -0.19502599 -410.44684 0 184100 -410.44684 -410.44684 -0.0069578164 -0.0094038147 -0.0042591634 -0.0072104712 -410.44684 0 184200 -410.44684 -410.44684 -4.2857856e-05 2.9339046e-05 -0.00020468511 4.6772492e-05 -410.44684 0 184300 -410.44684 -410.44684 -2.4854283e-08 3.9388654e-05 -1.2531848e-05 -2.6931369e-05 -410.44684 0 184383 -410.44684 -410.44684 7.4130323e-08 4.9169629e-08 8.4120901e-08 8.9100439e-08 -410.44684 0 Loop time of 0.821532 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 = -410.446593872 -410.44683774 -410.44683774 Force two-norm initial, final = 0.402452 1.14658e-10 Force max component initial, final = 0.279858 7.62002e-11 Final line search alpha, max atom move = 1 7.62002e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70912 | 0.70912 | 0.70912 | 0.0 | 86.32 Neigh | 0.016507 | 0.016507 | 0.016507 | 0.0 | 2.01 Comm | 0.023433 | 0.023433 | 0.023433 | 0.0 | 2.85 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.09 Other | | 0.07155 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 184383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184383 -410.4395 -410.4395 56.256586 309.15759 -271.29148 130.90364 -410.4395 0 184400 -410.43966 -410.43966 -0.19771634 1.9654971 -1.1090509 -1.4495952 -410.43966 0 184500 -410.43967 -410.43967 -0.27855888 -0.42828846 0.30249013 -0.70987831 -410.43967 0 184600 -410.43968 -410.43968 -0.67110875 -1.631719 0.36129044 -0.74289764 -410.43968 0 184700 -410.43968 -410.43968 -0.053472889 0.0029018745 -0.043085211 -0.12023533 -410.43968 0 184800 -410.43968 -410.43968 0.00016057221 0.0010211369 -8.9762068e-06 -0.00053044403 -410.43968 0 184900 -410.43968 -410.43968 -9.4644004e-06 -1.0427492e-05 -1.0094735e-05 -7.8709746e-06 -410.43968 0 185000 -410.43968 -410.43968 1.1124292e-08 1.2350826e-08 1.9034106e-08 1.987944e-09 -410.43968 0 185007 -410.43968 -410.43968 -1.1898229e-08 -1.1191074e-08 -1.4010895e-08 -1.0492718e-08 -410.43968 0 Loop time of 0.604868 on 1 procs for 624 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.439500686 -410.439675581 -410.439675581 Force two-norm initial, final = 0.371337 2.18142e-11 Force max component initial, final = 0.264372 1.19847e-11 Final line search alpha, max atom move = 1 1.19847e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52821 | 0.52821 | 0.52821 | 0.0 | 87.33 Neigh | 0.0062792 | 0.0062792 | 0.0062792 | 0.0 | 1.04 Comm | 0.016786 | 0.016786 | 0.016786 | 0.0 | 2.78 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.10 Other | | 0.05285 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185007 -410.40627 -410.40627 163.32776 263.29241 -228.13971 454.83058 -410.40627 0 185100 -410.40733 -410.40733 -0.82276559 5.8723407 -10.485009 2.1443715 -410.40733 0 185200 -410.40734 -410.40734 -1.3180007 0.23139243 -1.151263 -3.0341316 -410.40734 0 185300 -410.40734 -410.40734 -0.17621804 0.48284777 -0.4816502 -0.52985168 -410.40734 0 185400 -410.40734 -410.40734 -0.014423489 0.061377553 0.058703975 -0.163352 -410.40734 0 185500 -410.40734 -410.40734 0.13393037 0.42209988 -0.11385303 0.093544264 -410.40734 0 185600 -410.40734 -410.40734 0.0025432283 0.002038316 8.1452122e-06 0.0055832237 -410.40734 0 185700 -410.40734 -410.40734 0.00098637819 3.5944147e-05 0.0013574127 0.0015657777 -410.40734 0 185800 -410.40734 -410.40734 8.1662597e-09 -2.3408623e-07 8.8479154e-08 1.7010585e-07 -410.40734 0 185900 -410.40734 -410.40734 4.4472655e-09 3.83621e-09 3.7360152e-09 5.7695713e-09 -410.40734 0 185907 -410.40734 -410.40734 -1.9603808e-08 -3.624094e-08 -3.0366963e-09 -1.9533788e-08 -410.40734 0 Loop time of 1.05376 on 1 procs for 900 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.406266283 -410.407335907 -410.407335907 Force two-norm initial, final = 0.505827 3.56736e-11 Force max component initial, final = 0.38896 3.09926e-11 Final line search alpha, max atom move = 1 3.09926e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92782 | 0.92782 | 0.92782 | 0.0 | 88.05 Neigh | 0.013751 | 0.013751 | 0.013751 | 0.0 | 1.30 Comm | 0.02625 | 0.02625 | 0.02625 | 0.0 | 2.49 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.09 Other | | 0.08484 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 185907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185907 -410.34809 -410.34809 259.88412 192.39746 -171.41013 758.66503 -410.34809 0 186000 -410.35089 -410.35089 1.7205415 -1.393319 9.3827186 -2.8277749 -410.35089 0 186100 -410.35091 -410.35091 -0.30491827 -0.29269954 -0.7066306 0.084575335 -410.35091 0 186200 -410.35091 -410.35091 -0.27749647 -0.49483358 -0.28082417 -0.056831651 -410.35091 0 186300 -410.35091 -410.35091 -0.10263837 -0.079273924 -0.11274699 -0.11589421 -410.35091 0 186400 -410.35091 -410.35091 -5.9146116e-05 0.010535658 -0.0068721119 -0.0038409842 -410.35091 0 186500 -410.35091 -410.35091 2.1215243e-05 2.3983502e-05 -9.0228062e-06 4.8685033e-05 -410.35091 0 186600 -410.35091 -410.35091 -2.3937861e-05 -1.3039007e-05 -2.8482669e-05 -3.0291908e-05 -410.35091 0 186653 -410.35091 -410.35091 -1.7703324e-07 4.426859e-07 7.9168615e-07 -1.7654718e-06 -410.35091 0 Loop time of 0.771878 on 1 procs for 746 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.348085775 -410.350911592 -410.350911592 Force two-norm initial, final = 0.717761 1.70373e-09 Force max component initial, final = 0.648877 1.50974e-09 Final line search alpha, max atom move = 1 1.50974e-09 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65145 | 0.65145 | 0.65145 | 0.0 | 84.40 Neigh | 0.030368 | 0.030368 | 0.030368 | 0.0 | 3.93 Comm | 0.023665 | 0.023665 | 0.023665 | 0.0 | 3.07 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.10 Other | | 0.06548 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 186653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186653 -410.27014 -410.27014 329.95047 105.75825 -111.30194 995.39509 -410.27014 0 186700 -410.27478 -410.27478 76.792025 84.968066 149.79183 -4.3838226 -410.27478 0 186800 -410.27492 -410.27492 4.0171684 3.359899 5.2128926 3.4787136 -410.27492 0 186900 -410.27492 -410.27492 -0.36010369 0.1026161 0.051145296 -1.2340725 -410.27492 0 187000 -410.27492 -410.27492 -0.1294038 -0.38118997 -0.042629961 0.035608523 -410.27492 0 187100 -410.27492 -410.27492 -0.040465703 -0.015259537 -0.10971024 0.0035726663 -410.27492 0 187200 -410.27492 -410.27492 -0.0042127753 -0.035354191 0.011007858 0.011708008 -410.27492 0 187300 -410.27492 -410.27492 -0.0010904161 0.0038626743 -0.0067888146 -0.00034510805 -410.27492 0 187400 -410.27492 -410.27492 -4.3089047e-07 -2.8619366e-06 -2.2288981e-06 3.7981633e-06 -410.27492 0 187500 -410.27492 -410.27492 1.7783915e-08 -1.9964046e-08 4.5815386e-08 2.7500405e-08 -410.27492 0 187508 -410.27492 -410.27492 4.7421945e-08 2.2569105e-08 4.4521063e-08 7.5175668e-08 -410.27492 0 Loop time of 0.879084 on 1 procs for 855 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 = -410.270135036 -410.274918888 -410.274918888 Force two-norm initial, final = 0.907915 7.74298e-11 Force max component initial, final = 0.851525 6.42972e-11 Final line search alpha, max atom move = 1 6.42972e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74172 | 0.74172 | 0.74172 | 0.0 | 84.37 Neigh | 0.03803 | 0.03803 | 0.03803 | 0.0 | 4.33 Comm | 0.025405 | 0.025405 | 0.025405 | 0.0 | 2.89 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.09 Other | | 0.07297 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187508 -410.17932 -410.17932 370.47521 18.509841 -56.872611 1149.7884 -410.17932 0 187600 -410.18559 -410.18559 4.5396991 5.2885192 3.0033178 5.3272602 -410.18559 0 187700 -410.18561 -410.18561 0.16664428 1.4557266 0.16695338 -1.1227472 -410.18561 0 187800 -410.18561 -410.18561 0.12534913 -0.047112683 0.3094187 0.11374137 -410.18561 0 187900 -410.18561 -410.18561 -0.0018385543 -0.013683713 -0.0080035065 0.016171556 -410.18561 0 188000 -410.18561 -410.18561 -1.3529559e-06 -1.5024135e-06 -1.2554855e-06 -1.3009686e-06 -410.18561 0 188077 -410.18561 -410.18561 -1.2674677e-08 -3.1955547e-08 3.9914917e-08 -4.5983401e-08 -410.18561 0 Loop time of 0.64924 on 1 procs for 569 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 = -410.179321346 -410.185613616 -410.185613616 Force two-norm initial, final = 1.0409 5.95779e-11 Force max component initial, final = 0.983855 3.9339e-11 Final line search alpha, max atom move = 1 3.9339e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53214 | 0.53214 | 0.53214 | 0.0 | 81.96 Neigh | 0.042932 | 0.042932 | 0.042932 | 0.0 | 6.61 Comm | 0.019553 | 0.019553 | 0.019553 | 0.0 | 3.01 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.09 Other | | 0.05389 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 188077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188077 -410.08253 -410.08253 388.23231 -54.986992 -16.008095 1235.692 -410.08253 0 188100 -410.08898 -410.08898 161.56033 303.12074 61.036674 120.52357 -410.08898 0 188200 -410.08962 -410.08962 2.6189897 3.8664419 1.870527 2.1200002 -410.08962 0 188300 -410.08962 -410.08962 0.78648868 3.4694282 -1.3439966 0.2340344 -410.08962 0 188400 -410.08962 -410.08962 0.068371628 0.0083144565 0.12892274 0.06787769 -410.08962 0 188500 -410.08962 -410.08962 -0.029493684 -0.03307203 -0.01255009 -0.042858931 -410.08962 0 188600 -410.08962 -410.08962 -3.3577051e-07 -1.0706109e-05 6.3963802e-06 3.3024177e-06 -410.08962 0 188687 -410.08962 -410.08962 7.7205423e-09 2.9017924e-09 1.9246153e-08 1.013681e-09 -410.08962 0 Loop time of 0.623929 on 1 procs for 610 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.082526595 -410.08962318 -410.08962318 Force two-norm initial, final = 1.11871 4.20783e-11 Force max component initial, final = 1.05766 1.64782e-11 Final line search alpha, max atom move = 1 1.64782e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51525 | 0.51525 | 0.51525 | 0.0 | 82.58 Neigh | 0.03964 | 0.03964 | 0.03964 | 0.0 | 6.35 Comm | 0.018343 | 0.018343 | 0.018343 | 0.0 | 2.94 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.10 Other | | 0.04997 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 188687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188687 -409.98592 -409.98592 388.47954 -108.97997 5.6505547 1268.768 -409.98592 0 188700 -409.99202 -409.99202 1.1654576 203.94514 -95.817527 -104.63124 -409.99202 0 188800 -409.99312 -409.99312 2.0535041 6.820589 -2.1598407 1.4997642 -409.99312 0 188900 -409.99312 -409.99312 -0.2739005 -0.93539633 0.67071616 -0.55702132 -409.99312 0 189000 -409.99312 -409.99312 -0.14767201 0.42099929 -0.1564878 -0.70752752 -409.99312 0 189100 -409.99312 -409.99312 -0.0028076691 -0.043645998 0.0093187098 0.025904281 -409.99312 0 189200 -409.99312 -409.99312 0.00077574311 0.0027386357 -0.0044257278 0.0040143213 -409.99312 0 189251 -409.99312 -409.99312 3.1581516e-05 0.0002945797 0.00022385399 -0.00042368914 -409.99312 0 Loop time of 0.59201 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 = -409.9859151 -409.993121075 -409.993121075 Force two-norm initial, final = 1.14948 4.89198e-07 Force max component initial, final = 1.08631 3.62689e-07 Final line search alpha, max atom move = 1 3.62689e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4885 | 0.4885 | 0.4885 | 0.0 | 82.52 Neigh | 0.036541 | 0.036541 | 0.036541 | 0.0 | 6.17 Comm | 0.017602 | 0.017602 | 0.017602 | 0.0 | 2.97 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.09 Other | | 0.0487 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 189251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189251 -409.89451 -409.89451 372.53791 -142.66261 11.189227 1249.0871 -409.89451 0 189300 -409.90096 -409.90096 46.840716 -17.121664 110.7768 46.867009 -409.90096 0 189400 -409.90121 -409.90121 -0.82616828 -0.29828588 -1.2180457 -0.96217329 -409.90121 0 189500 -409.90121 -409.90121 0.62923967 0.82426492 1.26691 -0.20345591 -409.90121 0 189600 -409.90121 -409.90121 0.80270121 0.093029892 0.53907142 1.7760023 -409.90121 0 189700 -409.90121 -409.90121 -0.43443864 -0.40865265 -0.46042749 -0.43423577 -409.90121 0 189716 -409.90121 -409.90121 0.022082264 0.047077607 0.04369767 -0.024528484 -409.90121 0 Loop time of 0.511197 on 1 procs for 465 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.894514148 -409.901213354 -409.901213354 Force two-norm initial, final = 1.1317 8.35534e-05 Force max component initial, final = 1.06979 4.03415e-05 Final line search alpha, max atom move = 1 4.03415e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41391 | 0.41391 | 0.41391 | 0.0 | 80.97 Neigh | 0.039191 | 0.039191 | 0.039191 | 0.0 | 7.67 Comm | 0.015802 | 0.015802 | 0.015802 | 0.0 | 3.09 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.09 Other | | 0.04173 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 189716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189716 -409.81191 -409.81191 344.73847 -152.80954 12.380436 1174.6445 -409.81191 0 189800 -409.81764 -409.81764 -31.853877 -70.730639 -12.534209 -12.296784 -409.81764 0 189900 -409.81765 -409.81765 0.051883764 1.3030649 -3.3347282 2.1873146 -409.81765 0 190000 -409.81765 -409.81765 -0.80780011 -4.2119882 -0.64322624 2.4318141 -409.81765 0 190100 -409.81765 -409.81765 0.33507447 1.1927692 -0.35246036 0.16491458 -409.81765 0 190200 -409.81765 -409.81765 0.015728326 -0.028551682 -0.028523139 0.1042598 -409.81765 0 190203 -409.81765 -409.81765 -0.040736228 0.045075062 -0.12308422 -0.044199531 -409.81765 0 Loop time of 0.508983 on 1 procs for 487 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.811914059 -409.817649055 -409.817649055 Force two-norm initial, final = 1.06378 0.000120559 Force max component initial, final = 1.00636 0.000105479 Final line search alpha, max atom move = 1 0.000105479 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42259 | 0.42259 | 0.42259 | 0.0 | 83.03 Neigh | 0.028101 | 0.028101 | 0.028101 | 0.0 | 5.52 Comm | 0.015077 | 0.015077 | 0.015077 | 0.0 | 2.96 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.09 Other | | 0.04268 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 59 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190203 -409.7403 -409.7403 306.50543 -145.64739 13.763534 1051.4002 -409.7403 0 190300 -409.74479 -409.74479 -18.162105 -23.45826 -31.607491 0.57943626 -409.74479 0 190400 -409.7448 -409.7448 -3.917685 1.2471905 -3.9546762 -9.0455692 -409.7448 0 190500 -409.74481 -409.74481 -1.7678575 -3.927099 2.6194342 -3.9959078 -409.74481 0 190600 -409.74481 -409.74481 0.2300647 -0.063018871 0.69845192 0.054761063 -409.74481 0 190700 -409.74481 -409.74481 0.71334827 1.7962547 0.82517956 -0.48138941 -409.74481 0 190800 -409.74481 -409.74481 0.039519697 0.063093559 -0.036700811 0.092166341 -409.74481 0 190900 -409.74481 -409.74481 0.084080495 0.00015569017 0.20166796 0.050417836 -409.74481 0 190954 -409.74481 -409.74481 -0.017854588 -0.0069545136 0.00088623034 -0.047495479 -409.74481 0 Loop time of 0.852508 on 1 procs for 751 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.740302713 -409.744812232 -409.744812232 Force two-norm initial, final = 0.951884 4.15915e-05 Force max component initial, final = 0.901044 4.06982e-05 Final line search alpha, max atom move = 1 4.06982e-05 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71811 | 0.71811 | 0.71811 | 0.0 | 84.24 Neigh | 0.031293 | 0.031293 | 0.031293 | 0.0 | 3.67 Comm | 0.022572 | 0.022572 | 0.022572 | 0.0 | 2.65 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.09 Other | | 0.07968 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 190954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190954 -409.68044 -409.68044 259.11576 -127.77716 11.474337 893.65011 -409.68044 0 191000 -409.6836 -409.6836 27.410301 89.585486 -20.153795 12.799213 -409.6836 0 191100 -409.68367 -409.68367 4.2996678 11.855926 6.7522762 -5.7091986 -409.68367 0 191200 -409.68367 -409.68367 2.5249261 -1.087098 1.4445972 7.2172791 -409.68367 0 191300 -409.68368 -409.68368 1.3457949 2.6655661 2.4096291 -1.0378104 -409.68368 0 191400 -409.68368 -409.68368 -0.21511152 -0.22816211 -0.91410054 0.49692808 -409.68368 0 191500 -409.68368 -409.68368 0.010450681 0.051263554 0.0097406808 -0.029652191 -409.68368 0 191600 -409.68368 -409.68368 0.002188781 0.001781971 0.0024442917 0.0023400804 -409.68368 0 191700 -409.68368 -409.68368 -9.1636921e-09 6.6421048e-06 -4.3474126e-05 3.680453e-05 -409.68368 0 191800 -409.68368 -409.68368 -7.6145762e-09 -7.8546034e-09 -9.9652553e-09 -5.0238701e-09 -409.68368 0 191812 -409.68368 -409.68368 -2.2565398e-09 7.0483246e-10 -7.4021616e-12 -7.4670497e-09 -409.68368 0 Loop time of 0.972753 on 1 procs for 858 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.680439949 -409.683676338 -409.683676338 Force two-norm initial, final = 0.809061 8.92757e-12 Force max component initial, final = 0.766068 6.40036e-12 Final line search alpha, max atom move = 1 6.40036e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81129 | 0.81129 | 0.81129 | 0.0 | 83.40 Neigh | 0.050354 | 0.050354 | 0.050354 | 0.0 | 5.18 Comm | 0.028265 | 0.028265 | 0.028265 | 0.0 | 2.91 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.0013986 | 0.0013986 | 0.0013986 | 0.0 | 0.14 Other | | 0.08127 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 98 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191812 -409.63207 -409.63207 210.91471 -94.544747 6.1123313 721.17656 -409.63207 0 191900 -409.63418 -409.63418 1.1668095 8.2508819 -10.68558 5.9351269 -409.63418 0 192000 -409.63419 -409.63419 0.13064928 -0.90552327 -0.12454996 1.4220211 -409.63419 0 192100 -409.63419 -409.63419 -0.034104351 -1.1005265 0.91168871 0.086524772 -409.63419 0 192200 -409.63419 -409.63419 -0.0025454677 -0.014998485 -0.010552223 0.017914305 -409.63419 0 192300 -409.63419 -409.63419 0.024958696 0.025467545 0.046124436 0.0032841078 -409.63419 0 192400 -409.63419 -409.63419 -0.00011737581 -0.00013067154 -0.00012637959 -9.5076294e-05 -409.63419 0 192500 -409.63419 -409.63419 0.00011711628 0.00013381515 6.7914726e-05 0.00014961895 -409.63419 0 192600 -409.63419 -409.63419 6.0428737e-09 -8.0200203e-08 2.5409465e-08 7.291936e-08 -409.63419 0 192637 -409.63419 -409.63419 2.7398719e-08 4.8137652e-08 3.0837079e-08 3.2214257e-09 -409.63419 0 Loop time of 0.876652 on 1 procs for 825 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 = -409.632074657 -409.634187751 -409.634187751 Force two-norm initial, final = 0.651916 5.0185e-11 Force max component initial, final = 0.618367 4.12869e-11 Final line search alpha, max atom move = 1 4.12869e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7468 | 0.7468 | 0.7468 | 0.0 | 85.19 Neigh | 0.02713 | 0.02713 | 0.02713 | 0.0 | 3.09 Comm | 0.026276 | 0.026276 | 0.026276 | 0.0 | 3.00 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.09 Other | | 0.0755 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 192637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192637 -409.59494 -409.59494 166.28878 -48.413032 1.8438441 545.43552 -409.59494 0 192700 -409.59615 -409.59615 -19.849908 -39.502694 -53.459649 33.412619 -409.59615 0 192800 -409.59616 -409.59616 -0.29385589 -0.59271266 -0.43364212 0.14478712 -409.59616 0 192900 -409.59616 -409.59616 -0.45120613 -0.54825598 -0.28126492 -0.52409748 -409.59616 0 193000 -409.59616 -409.59616 -0.0015562215 -0.95755675 0.48962169 0.4632664 -409.59616 0 193100 -409.59616 -409.59616 0.038343109 0.070640223 0.047954846 -0.0035657411 -409.59616 0 193200 -409.59616 -409.59616 -0.00031603323 -0.000291605 -0.00034189645 -0.00031459823 -409.59616 0 193300 -409.59616 -409.59616 1.0059157e-05 7.1847652e-06 1.3258677e-05 9.7340283e-06 -409.59616 0 193400 -409.59616 -409.59616 -6.2624135e-08 -1.9236908e-07 -3.0195482e-08 3.4692155e-08 -409.59616 0 193442 -409.59616 -409.59616 -2.0408566e-09 8.6260568e-09 6.1692595e-09 -2.0917886e-08 -409.59616 0 Loop time of 0.880079 on 1 procs for 805 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.594937841 -409.596161732 -409.596161732 Force two-norm initial, final = 0.491197 2.05554e-11 Force max component initial, final = 0.467772 1.79386e-11 Final line search alpha, max atom move = 1 1.79386e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74591 | 0.74591 | 0.74591 | 0.0 | 84.76 Neigh | 0.019471 | 0.019471 | 0.019471 | 0.0 | 2.21 Comm | 0.038324 | 0.038324 | 0.038324 | 0.0 | 4.35 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.09 Other | | 0.07544 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 193442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193442 -409.56937 -409.56937 119.21658 -9.5336128 -0.69483361 367.8782 -409.56937 0 193500 -409.56993 -409.56993 0.24405102 -2.0111175 1.715039 1.0282316 -409.56993 0 193600 -409.56994 -409.56994 0.77368331 0.64783819 0.97645661 0.69675513 -409.56994 0 193700 -409.56994 -409.56994 0.081329807 0.02677401 0.082488064 0.13472734 -409.56994 0 193800 -409.56994 -409.56994 -0.2650029 -0.2288866 -0.27615614 -0.28996594 -409.56994 0 193900 -409.56994 -409.56994 5.1699763e-05 0.00015081845 0.00013393672 -0.00012965588 -409.56994 0 194000 -409.56994 -409.56994 7.9409138e-07 -5.8141072e-07 5.7360589e-06 -2.772374e-06 -409.56994 0 194058 -409.56994 -409.56994 -1.4230932e-08 -1.9834357e-08 -1.1415883e-08 -1.1442556e-08 -409.56994 0 Loop time of 0.651629 on 1 procs for 616 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.569372679 -409.56994316 -409.56994316 Force two-norm initial, final = 0.330516 1.24696e-10 Force max component initial, final = 0.315546 2.84229e-11 Final line search alpha, max atom move = 1 2.84229e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55795 | 0.55795 | 0.55795 | 0.0 | 85.62 Neigh | 0.01668 | 0.01668 | 0.01668 | 0.0 | 2.56 Comm | 0.019216 | 0.019216 | 0.019216 | 0.0 | 2.95 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.10 Other | | 0.057 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 194058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194058 -409.55628 -409.55628 64.557505 9.2138538 -4.3255809 188.78424 -409.55628 0 194100 -409.55643 -409.55643 -3.1769787 -0.99768483 -1.4673499 -7.0659015 -409.55643 0 194200 -409.55644 -409.55644 0.68901551 1.1756323 0.11019531 0.78121893 -409.55644 0 194300 -409.55644 -409.55644 0.90704868 0.38901012 1.918172 0.41396388 -409.55644 0 194400 -409.55644 -409.55644 0.88709017 1.9078344 0.78616589 -0.032729775 -409.55644 0 194500 -409.55644 -409.55644 -0.0057592611 0.017536557 -0.26349412 0.22867978 -409.55644 0 194600 -409.55644 -409.55644 0.00023681485 -0.0047223614 0.003029516 0.00240329 -409.55644 0 194700 -409.55644 -409.55644 2.1792663e-05 0.00070178826 -0.0010537787 0.00041736839 -409.55644 0 194800 -409.55644 -409.55644 7.7670132e-06 8.2585104e-06 7.2775533e-06 7.764976e-06 -409.55644 0 194891 -409.55644 -409.55644 -1.1052382e-09 -5.2460035e-09 -7.176256e-09 9.1065448e-09 -409.55644 0 Loop time of 0.859913 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 = -409.556280752 -409.556439311 -409.556439311 Force two-norm initial, final = 0.170138 1.11677e-11 Force max component initial, final = 0.161947 7.81194e-12 Final line search alpha, max atom move = 1 7.81194e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74223 | 0.74223 | 0.74223 | 0.0 | 86.31 Neigh | 0.015064 | 0.015064 | 0.015064 | 0.0 | 1.75 Comm | 0.024429 | 0.024429 | 0.024429 | 0.0 | 2.84 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.09 Other | | 0.07721 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 194891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194891 -409.55641 -409.55641 5.4321797 15.132311 -10.246762 11.41099 -409.55641 0 194900 -409.55642 -409.55642 -23.94477 -26.689953 -19.034411 -26.109945 -409.55642 0 195000 -409.55642 -409.55642 0.53584396 0.49673564 0.48226814 0.62852811 -409.55642 0 195100 -409.55642 -409.55642 0.39165181 0.98832236 0.053410864 0.13322222 -409.55642 0 195200 -409.55642 -409.55642 0.32149766 -0.025011092 0.82399563 0.16550845 -409.55642 0 195300 -409.55642 -409.55642 0.0071303701 -0.14219453 -0.14400035 0.30758599 -409.55642 0 195400 -409.55642 -409.55642 -0.0015239052 -0.0010166734 -0.00093321943 -0.0026218227 -409.55642 0 195500 -409.55642 -409.55642 -1.5378889e-05 -2.3543689e-05 -3.8662085e-05 1.6069106e-05 -409.55642 0 195600 -409.55642 -409.55642 -3.6783633e-08 4.4130542e-07 -9.6657313e-07 4.1491682e-07 -409.55642 0 195700 -409.55642 -409.55642 2.6409942e-09 2.5720621e-09 -1.1514556e-08 1.6865476e-08 -409.55642 0 195719 -409.55642 -409.55642 -4.5048711e-09 -2.6141776e-09 -1.7316772e-09 -9.1687585e-09 -409.55642 0 Loop time of 0.865699 on 1 procs for 828 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 = -409.556411475 -409.556421404 -409.556421404 Force two-norm initial, final = 0.0226665 1.16561e-11 Force max component initial, final = 0.0129819 7.86583e-12 Final line search alpha, max atom move = 1 7.86583e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75862 | 0.75862 | 0.75862 | 0.0 | 87.63 Neigh | 0.0026 | 0.0026 | 0.0026 | 0.0 | 0.30 Comm | 0.024989 | 0.024989 | 0.024989 | 0.0 | 2.89 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.10 Other | | 0.07845 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 195719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195719 -409.5696 -409.5696 -53.499823 16.966448 -15.471511 -161.9944 -409.5696 0 195800 -409.56973 -409.56973 2.9497019 2.8470723 3.5920835 2.4099498 -409.56973 0 195900 -409.56973 -409.56973 0.14273246 1.2048428 -0.58322096 -0.1934245 -409.56973 0 196000 -409.56973 -409.56973 0.40698939 0.65922239 0.38875071 0.17299508 -409.56973 0 196100 -409.56973 -409.56973 0.028420723 0.02994598 0.031675444 0.023640745 -409.56973 0 196200 -409.56973 -409.56973 0.0072146057 0.022360418 -0.00087273322 0.00015613275 -409.56973 0 196300 -409.56973 -409.56973 0.00023549186 -0.00032548512 -0.00084441218 0.0018763729 -409.56973 0 196400 -409.56973 -409.56973 2.1727806e-05 2.2198932e-05 2.6027731e-05 1.6956756e-05 -409.56973 0 196500 -409.56973 -409.56973 -5.8894257e-09 -6.3885467e-08 2.1867032e-08 2.4350158e-08 -409.56973 0 196533 -409.56973 -409.56973 -6.8424425e-09 -3.5799161e-08 1.8781855e-08 -3.5100219e-09 -409.56973 0 Loop time of 0.84321 on 1 procs for 814 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 = -409.569602984 -409.569732423 -409.569732423 Force two-norm initial, final = 0.14792 4.2289e-11 Force max component initial, final = 0.138975 3.071e-11 Final line search alpha, max atom move = 1 3.071e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73145 | 0.73145 | 0.73145 | 0.0 | 86.75 Neigh | 0.01255 | 0.01255 | 0.01255 | 0.0 | 1.49 Comm | 0.024502 | 0.024502 | 0.024502 | 0.0 | 2.91 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.10 Other | | 0.07375 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196533 -409.59483 -409.59483 -107.72061 25.806581 -17.024364 -331.94406 -409.59483 0 196600 -409.59533 -409.59533 -7.5898159 -9.3564875 13.68695 -27.09991 -409.59533 0 196700 -409.59534 -409.59534 -0.47013753 0.15650783 -0.86286468 -0.70405573 -409.59534 0 196800 -409.59534 -409.59534 -0.18226964 -0.23171805 -0.1047908 -0.21030007 -409.59534 0 196900 -409.59534 -409.59534 2.0736786e-06 -1.4476745e-05 1.1114077e-05 9.5837044e-06 -409.59534 0 197000 -409.59534 -409.59534 -3.7180029e-09 -3.0896701e-09 -4.5050166e-09 -3.5593221e-09 -409.59534 0 197030 -409.59534 -409.59534 -7.5833237e-10 1.1891641e-09 -3.6980165e-09 2.3385522e-10 -409.59534 0 Loop time of 0.495669 on 1 procs for 497 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 = -409.594833753 -409.595336439 -409.595336439 Force two-norm initial, final = 0.299996 7.41122e-12 Force max component initial, final = 0.28476 3.17206e-12 Final line search alpha, max atom move = 1 3.17206e-12 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42407 | 0.42407 | 0.42407 | 0.0 | 85.56 Neigh | 0.014603 | 0.014603 | 0.014603 | 0.0 | 2.95 Comm | 0.014324 | 0.014324 | 0.014324 | 0.0 | 2.89 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.09 Other | | 0.04211 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 197030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197030 -409.63113 -409.63113 -155.37016 52.793903 -16.506565 -502.39781 -409.63113 0 197100 -409.63223 -409.63223 -1.7366212 -0.66333948 0.93012824 -5.4766523 -409.63223 0 197200 -409.63225 -409.63225 -0.94588876 -0.62619254 -1.2818501 -0.92962359 -409.63225 0 197300 -409.63225 -409.63225 -0.91003401 -1.9049968 -0.76665647 -0.058448771 -409.63225 0 197400 -409.63225 -409.63225 0.1201156 -0.90260579 0.67351027 0.58944232 -409.63225 0 197500 -409.63225 -409.63225 -0.00080698132 -0.0044267349 0.0007066538 0.0012991371 -409.63225 0 197578 -409.63225 -409.63225 -0.0015051294 -0.0020973916 -0.001608925 -0.00080907171 -409.63225 0 Loop time of 0.59138 on 1 procs for 548 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 = -409.631134393 -409.632254256 -409.632254256 Force two-norm initial, final = 0.453386 2.3949e-06 Force max component initial, final = 0.43094 1.7987e-06 Final line search alpha, max atom move = 1 1.7987e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49923 | 0.49923 | 0.49923 | 0.0 | 84.42 Neigh | 0.022521 | 0.022521 | 0.022521 | 0.0 | 3.81 Comm | 0.017408 | 0.017408 | 0.017408 | 0.0 | 2.94 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.10 Other | | 0.05151 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 197578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197578 -409.67841 -409.67841 -203.59432 86.199311 -17.793555 -679.18873 -409.67841 0 197600 -409.68024 -409.68024 -8.9026245 -3.224384 -3.5994026 -19.884087 -409.68024 0 197700 -409.68042 -409.68042 -1.0948435 -1.1266256 -1.8454067 -0.31249816 -409.68042 0 197800 -409.68042 -409.68042 0.099459613 -0.029690028 0.59027395 -0.26220509 -409.68042 0 197900 -409.68042 -409.68042 -0.019652395 -0.059225353 0.068954287 -0.068686119 -409.68042 0 198000 -409.68042 -409.68042 -0.003040254 -0.0041325866 -0.017761308 0.012773133 -409.68042 0 198065 -409.68042 -409.68042 0.0019960734 7.5941289e-05 0.0039632691 0.0019490099 -409.68042 0 Loop time of 0.489396 on 1 procs for 487 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.678413025 -409.68042143 -409.68042143 Force two-norm initial, final = 0.612538 7.80034e-06 Force max component initial, final = 0.582496 3.3984e-06 Final line search alpha, max atom move = 1 3.3984e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41489 | 0.41489 | 0.41489 | 0.0 | 84.78 Neigh | 0.018403 | 0.018403 | 0.018403 | 0.0 | 3.76 Comm | 0.014341 | 0.014341 | 0.014341 | 0.0 | 2.93 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.09 Other | | 0.04121 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 198065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198065 -409.73748 -409.73748 -257.60216 106.12058 -21.76414 -857.16292 -409.73748 0 198100 -409.74046 -409.74046 -66.792024 -59.996811 -104.86909 -35.510168 -409.74046 0 198200 -409.74065 -409.74065 0.19559579 0.6541706 -0.27114228 0.20375905 -409.74065 0 198300 -409.74065 -409.74065 -0.67143794 0.2886871 -0.28282223 -2.0201787 -409.74065 0 198400 -409.74065 -409.74065 -0.41049991 -1.1778431 -0.68867678 0.63502018 -409.74065 0 198500 -409.74065 -409.74065 -0.022039164 0.02152404 -0.074147317 -0.013494215 -409.74065 0 198600 -409.74065 -409.74065 -0.0015494089 -0.006017776 0.0059383392 -0.0045687899 -409.74065 0 198700 -409.74065 -409.74065 -2.187332e-05 -2.6328088e-05 -0.00020401411 0.00016472223 -409.74065 0 198800 -409.74065 -409.74065 -2.6786138e-07 2.1033719e-06 -5.5217044e-06 2.6147483e-06 -409.74065 0 198862 -409.74065 -409.74065 3.4701115e-09 6.9392624e-09 3.8456725e-09 -3.7460052e-10 -409.74065 0 Loop time of 0.889386 on 1 procs for 797 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 = -409.737475143 -409.740653236 -409.740653236 Force two-norm initial, final = 0.771359 7.15963e-12 Force max component initial, final = 0.734984 5.94789e-12 Final line search alpha, max atom move = 1 5.94789e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75487 | 0.75487 | 0.75487 | 0.0 | 84.88 Neigh | 0.033525 | 0.033525 | 0.033525 | 0.0 | 3.77 Comm | 0.02476 | 0.02476 | 0.02476 | 0.0 | 2.78 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.09 Other | | 0.0753 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 198862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198862 -409.80923 -409.80923 -309.45718 112.15154 -25.07905 -1015.444 -409.80923 0 198900 -409.81347 -409.81347 59.665265 6.2674632 45.061683 127.66665 -409.81347 0 199000 -409.81372 -409.81372 -15.431699 -16.671407 -21.746838 -7.8768505 -409.81372 0 199100 -409.81374 -409.81374 -3.492011 -1.4614874 -2.9273843 -6.0871612 -409.81374 0 199200 -409.81374 -409.81374 -1.4770191 -2.9599904 -0.67765973 -0.79340714 -409.81374 0 199300 -409.81374 -409.81374 -0.0025037269 -0.076406735 -0.059376125 0.12827168 -409.81374 0 199400 -409.81374 -409.81374 -0.0069129735 0.043807755 -0.047553965 -0.016992711 -409.81374 0 199500 -409.81374 -409.81374 0.00022164687 0.00089505734 -0.00021142942 -1.8687321e-05 -409.81374 0 199600 -409.81374 -409.81374 2.4619483e-06 4.1890918e-05 4.2775493e-05 -7.7280565e-05 -409.81374 0 199700 -409.81374 -409.81374 -1.1141534e-09 -1.095136e-08 -1.2247663e-09 8.8336662e-09 -409.81374 0 199724 -409.81374 -409.81374 -5.7369198e-09 -4.9022069e-09 -6.3180864e-09 -5.9904662e-09 -409.81374 0 Loop time of 0.900693 on 1 procs for 862 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 = -409.80923423 -409.813736002 -409.813736002 Force two-norm initial, final = 0.912134 1.08424e-11 Force max component initial, final = 0.870477 5.41453e-12 Final line search alpha, max atom move = 1 5.41453e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75154 | 0.75154 | 0.75154 | 0.0 | 83.44 Neigh | 0.047503 | 0.047503 | 0.047503 | 0.0 | 5.27 Comm | 0.026772 | 0.026772 | 0.026772 | 0.0 | 2.97 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.09 Other | | 0.0739 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 108 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199724 -409.89351 -409.89351 -347.22263 113.80515 -24.341489 -1131.1316 -409.89351 0 199800 -409.89914 -409.89914 62.574703 62.000023 41.925347 83.79874 -409.89914 0 199900 -409.89923 -409.89923 8.6035761 16.47128 1.3341569 8.0052909 -409.89923 0 200000 -409.89924 -409.89924 -0.14855632 0.021294293 -0.2956517 -0.17131154 -409.89924 0 200100 -409.89924 -409.89924 0.0014815486 -0.003216885 0.0037803064 0.0038812245 -409.89924 0 200200 -409.89924 -409.89924 -5.3030772e-06 0.00020974642 -0.00022396962 -1.6860319e-06 -409.89924 0 200300 -409.89924 -409.89924 -6.5398498e-07 1.7553262e-05 -2.1604254e-05 2.0890371e-06 -409.89924 0 200361 -409.89924 -409.89924 2.7733804e-09 5.4341169e-08 -3.8534396e-10 -4.5635684e-08 -409.89924 0 Loop time of 0.701228 on 1 procs for 637 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 = -409.893511476 -409.899239444 -409.899239444 Force two-norm initial, final = 1.01611 8.94228e-11 Force max component initial, final = 0.969349 4.65448e-11 Final line search alpha, max atom move = 1 4.65448e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56373 | 0.56373 | 0.56373 | 0.0 | 80.39 Neigh | 0.058003 | 0.058003 | 0.058003 | 0.0 | 8.27 Comm | 0.021514 | 0.021514 | 0.021514 | 0.0 | 3.07 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.09 Other | | 0.05725 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 200361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200361 -409.98839 -409.98839 -370.75088 105.42904 -21.917124 -1195.7646 -409.98839 0 200400 -409.99477 -409.99477 37.847077 18.780028 56.285412 38.475793 -409.99477 0 200500 -409.99504 -409.99504 0.33670987 0.57129708 0.026355158 0.41247738 -409.99504 0 200600 -409.99504 -409.99504 -0.58131003 -0.34324615 -0.58534629 -0.81533765 -409.99504 0 200700 -409.99504 -409.99504 -0.49491204 -0.71327978 -0.31178339 -0.45967295 -409.99504 0 200800 -409.99504 -409.99504 -0.030092793 -0.10837464 0.0074177626 0.010678499 -409.99504 0 200900 -409.99504 -409.99504 -0.013591407 -0.019348406 -0.0063111591 -0.015114657 -409.99504 0 201000 -409.99504 -409.99504 -0.0030356398 -0.00865775 0.0019973102 -0.0024464795 -409.99504 0 201100 -409.99504 -409.99504 -0.0012168524 -0.0010594443 -0.0013109158 -0.0012801969 -409.99504 0 201200 -409.99504 -409.99504 3.3162246e-10 2.8082752e-09 -2.9170596e-09 1.1036518e-09 -409.99504 0 201205 -409.99504 -409.99504 -1.3998649e-08 -9.828708e-09 -1.2912323e-08 -1.9254916e-08 -409.99504 0 Loop time of 0.873781 on 1 procs for 844 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 = -409.988390592 -409.99504389 -409.99504389 Force two-norm initial, final = 1.07532 2.42233e-11 Force max component initial, final = 1.02439 1.64984e-11 Final line search alpha, max atom move = 1 1.64984e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74284 | 0.74284 | 0.74284 | 0.0 | 85.01 Neigh | 0.02896 | 0.02896 | 0.02896 | 0.0 | 3.31 Comm | 0.025482 | 0.025482 | 0.025482 | 0.0 | 2.92 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.10 Other | | 0.07547 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 201205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201205 -410.09038 -410.09038 -382.48264 77.851454 -15.727787 -1209.5716 -410.09038 0 201300 -410.09745 -410.09745 5.9488424 6.3438478 6.2375362 5.2651433 -410.09745 0 201400 -410.09751 -410.09751 0.053195672 -0.54931971 0.42990224 0.27900449 -410.09751 0 201500 -410.09751 -410.09751 -0.081351214 -0.43046352 0.44391192 -0.25750205 -410.09751 0 201600 -410.09751 -410.09751 -0.00037083693 -0.0075315199 0.0032051475 0.0032138616 -410.09751 0 201700 -410.09751 -410.09751 -2.0997212e-05 -5.565662e-05 -0.00010183703 9.4502016e-05 -410.09751 0 201718 -410.09751 -410.09751 -6.6433754e-06 -4.7538834e-05 3.2222131e-05 -4.6134227e-06 -410.09751 0 Loop time of 0.554428 on 1 procs for 513 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 = -410.090379688 -410.09750735 -410.09750735 Force two-norm initial, final = 1.08888 5.43564e-08 Force max component initial, final = 1.03586 4.0689e-08 Final line search alpha, max atom move = 1 4.0689e-08 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46437 | 0.46437 | 0.46437 | 0.0 | 83.76 Neigh | 0.026372 | 0.026372 | 0.026372 | 0.0 | 4.76 Comm | 0.016617 | 0.016617 | 0.016617 | 0.0 | 3.00 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.09 Other | | 0.04646 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 201718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201718 -410.19445 -410.19445 -374.65955 39.089115 4.4147044 -1167.4825 -410.19445 0 201800 -410.20138 -410.20138 -30.196566 -19.411781 -31.139054 -40.038864 -410.20138 0 201900 -410.2014 -410.2014 0.73220949 1.6272345 0.23683714 0.33255685 -410.2014 0 202000 -410.2014 -410.2014 1.0754325 1.2021156 0.99840433 1.0257776 -410.2014 0 202100 -410.2014 -410.2014 0.045240595 0.03193857 0.6100775 -0.50629428 -410.2014 0 202200 -410.2014 -410.2014 -0.27716141 -0.38255148 -0.18137629 -0.26755645 -410.2014 0 202300 -410.2014 -410.2014 0.00024501593 0.011617128 -0.0029355831 -0.0079464976 -410.2014 0 202393 -410.2014 -410.2014 -0.00018921252 -0.000194272 -0.00018711178 -0.00018625379 -410.2014 0 Loop time of 0.6742 on 1 procs for 675 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 = -410.194445241 -410.20140325 -410.20140325 Force two-norm initial, final = 1.05242 3.20028e-07 Force max component initial, final = 0.999477 1.66228e-07 Final line search alpha, max atom move = 1 1.66228e-07 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56822 | 0.56822 | 0.56822 | 0.0 | 84.28 Neigh | 0.028349 | 0.028349 | 0.028349 | 0.0 | 4.20 Comm | 0.019771 | 0.019771 | 0.019771 | 0.0 | 2.93 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.09 Other | | 0.05713 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202393 -410.29387 -410.29387 -342.09598 -6.5465571 43.352374 -1063.0938 -410.29387 0 202400 -410.29832 -410.29832 -40.402484 -338.58957 -45.602973 262.98509 -410.29832 0 202500 -410.29989 -410.29989 6.6452187 3.8861755 13.742333 2.3071479 -410.29989 0 202600 -410.2999 -410.2999 0.40295226 0.63863285 0.8298311 -0.25960717 -410.2999 0 202700 -410.2999 -410.2999 -0.033500195 -0.13822393 0.27729351 -0.23957017 -410.2999 0 202800 -410.2999 -410.2999 0.033442072 0.037308397 0.036250748 0.02676707 -410.2999 0 202890 -410.2999 -410.2999 7.0424058e-06 1.8664206e-05 3.1361621e-05 -2.889861e-05 -410.2999 0 Loop time of 0.528993 on 1 procs for 497 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 = -410.293872585 -410.299895607 -410.299895607 Force two-norm initial, final = 0.960946 1.35668e-07 Force max component initial, final = 0.909819 2.68312e-08 Final line search alpha, max atom move = 1 2.68312e-08 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43279 | 0.43279 | 0.43279 | 0.0 | 81.81 Neigh | 0.035343 | 0.035343 | 0.035343 | 0.0 | 6.68 Comm | 0.016331 | 0.016331 | 0.016331 | 0.0 | 3.09 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.10 Other | | 0.0439 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202890 -410.38079 -410.38079 -285.77485 -62.719199 97.169514 -891.77487 -410.38079 0 202900 -410.38437 -410.38437 26.805389 -28.05211 447.27969 -338.81141 -410.38437 0 203000 -410.38517 -410.38517 3.7418717 4.768484 13.491754 -7.034623 -410.38517 0 203100 -410.3852 -410.3852 -9.0926159 -15.306863 -8.0461106 -3.9248746 -410.3852 0 203200 -410.3852 -410.3852 -0.4851613 -0.67742312 -0.25827503 -0.51978575 -410.3852 0 203300 -410.3852 -410.3852 -0.01817049 -0.29131247 0.15912522 0.077675781 -410.3852 0 203400 -410.3852 -410.3852 -0.00083968248 -0.0035037883 -0.0029990279 0.0039837688 -410.3852 0 203500 -410.3852 -410.3852 -2.6164365e-06 -3.816838e-06 -3.4984993e-06 -5.3397206e-07 -410.3852 0 203600 -410.3852 -410.3852 4.7368021e-08 3.0036769e-08 4.1489747e-08 7.0577546e-08 -410.3852 0 203670 -410.3852 -410.3852 -5.2579459e-09 -3.9636918e-09 -7.6449066e-09 -4.1652393e-09 -410.3852 0 Loop time of 0.820133 on 1 procs for 780 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 = -410.38079241 -410.385198354 -410.385198354 Force two-norm initial, final = 0.81337 8.48254e-12 Force max component initial, final = 0.762984 6.5387e-12 Final line search alpha, max atom move = 1 6.5387e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67672 | 0.67672 | 0.67672 | 0.0 | 82.51 Neigh | 0.047277 | 0.047277 | 0.047277 | 0.0 | 5.76 Comm | 0.024589 | 0.024589 | 0.024589 | 0.0 | 3.00 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.03 Modify | 0.0018628 | 0.0018628 | 0.0018628 | 0.0 | 0.23 Other | | 0.06948 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19754 ave 19754 max 19754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19754 Ave neighs/atom = 170.293 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203670 -410.44748 -410.44748 -208.67907 -129.12673 158.73838 -655.64887 -410.44748 0 203700 -410.44984 -410.44984 -0.1072636 10.451778 -23.356852 12.583284 -410.44984 0 203800 -410.44997 -410.44997 -3.429079 -3.5368689 -2.5434462 -4.2069219 -410.44997 0 203900 -410.44997 -410.44997 0.0075788172 0.12516812 -0.043738633 -0.058693038 -410.44997 0 204000 -410.44997 -410.44997 -0.014844898 -0.010971092 -0.017263223 -0.016300381 -410.44997 0 204100 -410.44997 -410.44997 -9.4064251e-07 -1.068476e-06 -1.0524411e-06 -7.0101039e-07 -410.44997 0 204200 -410.44997 -410.44997 5.9093772e-09 -2.5320846e-07 1.031288e-07 1.6780779e-07 -410.44997 0 204239 -410.44997 -410.44997 2.3763547e-08 1.4785373e-09 3.5222501e-08 3.4589603e-08 -410.44997 0 Loop time of 0.558623 on 1 procs for 569 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 = -410.447479898 -410.449967363 -410.449967363 Force two-norm initial, final = 0.620477 4.34771e-11 Force max component initial, final = 0.560831 3.01192e-11 Final line search alpha, max atom move = 1 3.01192e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47523 | 0.47523 | 0.47523 | 0.0 | 85.07 Neigh | 0.016661 | 0.016661 | 0.016661 | 0.0 | 2.98 Comm | 0.016568 | 0.016568 | 0.016568 | 0.0 | 2.97 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.10 Other | | 0.04949 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204239 -410.48825 -410.48825 -117.61933 -199.09765 219.67059 -373.43094 -410.48825 0 204300 -410.48913 -410.48913 -1.413991 3.2973684 -8.2728658 0.73352446 -410.48913 0 204400 -410.48914 -410.48914 -0.12339868 0.71027393 -0.28304474 -0.79742522 -410.48914 0 204500 -410.48914 -410.48914 -1.9014459 -1.9736851 -2.0585313 -1.6721211 -410.48914 0 204600 -410.48914 -410.48914 0.4966161 0.66777164 0.28430362 0.53777305 -410.48914 0 204700 -410.48914 -410.48914 0.0023134456 -0.017613193 0.0075834671 0.016970063 -410.48914 0 204733 -410.48914 -410.48914 -0.00011158252 -0.00080000936 0.00022055696 0.00024470484 -410.48914 0 Loop time of 0.69914 on 1 procs for 494 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.48824641 -410.489140589 -410.489140589 Force two-norm initial, final = 0.425088 1.20835e-06 Force max component initial, final = 0.319374 6.84214e-07 Final line search alpha, max atom move = 1 6.84214e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63094 | 0.63094 | 0.63094 | 0.0 | 90.24 Neigh | 0.010493 | 0.010493 | 0.010493 | 0.0 | 1.50 Comm | 0.014176 | 0.014176 | 0.014176 | 0.0 | 2.03 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.07 Other | | 0.04294 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204733 -410.50134 -410.50134 -26.893075 -264.56648 269.71195 -85.8247 -410.50134 0 204800 -410.50147 -410.50147 6.7700467 10.506762 -0.97525168 10.778629 -410.50147 0 204900 -410.50147 -410.50147 0.44591529 1.0405805 -0.53716792 0.83433332 -410.50147 0 205000 -410.50147 -410.50147 1.2210319 0.9312833 1.493386 1.2384265 -410.50147 0 205100 -410.50147 -410.50147 0.42170031 0.53995722 -0.43490222 1.1600459 -410.50147 0 205200 -410.50147 -410.50147 0.061640764 0.13067009 0.12444514 -0.070192939 -410.50147 0 205300 -410.50147 -410.50147 0.0083237972 0.018471414 -0.023128268 0.029628246 -410.50147 0 205400 -410.50147 -410.50147 -0.004261189 0.0031195242 -0.0069521157 -0.0089509755 -410.50147 0 205500 -410.50147 -410.50147 -6.6007677e-05 -8.783281e-05 -4.3615015e-05 -6.6575207e-05 -410.50147 0 205600 -410.50147 -410.50147 -1.7909534e-08 5.0847189e-08 1.7872624e-07 -2.8330203e-07 -410.50147 0 205640 -410.50147 -410.50147 2.4798477e-08 1.3799741e-08 2.607075e-08 3.452494e-08 -410.50147 0 Loop time of 0.947362 on 1 procs for 907 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.501336695 -410.501473722 -410.501473722 Force two-norm initial, final = 0.333683 3.96842e-11 Force max component initial, final = 0.230649 2.95252e-11 Final line search alpha, max atom move = 1 2.95252e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82647 | 0.82647 | 0.82647 | 0.0 | 87.24 Neigh | 0.0053785 | 0.0053785 | 0.0053785 | 0.0 | 0.57 Comm | 0.027624 | 0.027624 | 0.027624 | 0.0 | 2.92 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.10 Other | | 0.08675 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19754 ave 19754 max 19754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19754 Ave neighs/atom = 170.293 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 : 205640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205640 -410.48952 -410.48952 46.912647 -318.71572 300.0347 159.41896 -410.48952 0 205700 -410.48973 -410.48973 1.7850763 2.3720596 2.1785493 0.80461986 -410.48973 0 205800 -410.48973 -410.48973 1.7709679 1.1939091 2.875613 1.2433817 -410.48973 0 205900 -410.48973 -410.48973 -0.14706634 -0.1523573 -0.14357129 -0.14527044 -410.48973 0 206000 -410.48973 -410.48973 0.00059239072 0.00050886077 0.00055692405 0.00071138732 -410.48973 0 206100 -410.48973 -410.48973 -1.0388042e-06 -9.5622797e-07 -3.8057497e-06 1.6455652e-06 -410.48973 0 206173 -410.48973 -410.48973 -2.5961939e-08 -2.3753701e-08 -3.1475016e-08 -2.2657101e-08 -410.48973 0 Loop time of 0.559622 on 1 procs for 533 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.489524291 -410.489733584 -410.489733584 Force two-norm initial, final = 0.401244 4.6878e-11 Force max component initial, final = 0.27255 2.69103e-11 Final line search alpha, max atom move = 1 2.69103e-11 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49632 | 0.49632 | 0.49632 | 0.0 | 88.69 Neigh | 0.003849 | 0.003849 | 0.003849 | 0.0 | 0.69 Comm | 0.014476 | 0.014476 | 0.014476 | 0.0 | 2.59 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.09 Other | | 0.04439 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19770 ave 19770 max 19770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19770 Ave neighs/atom = 170.431 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 : 206173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206173 -410.45216 -410.45216 105.87584 15.4978 -59.287334 361.41706 -410.45216 0 206200 -410.45287 -410.45287 8.4016095 10.223329 10.208437 4.7730627 -410.45287 0 206300 -410.45291 -410.45291 4.8157692 1.946718 4.3394664 8.1611233 -410.45291 0 206400 -410.45291 -410.45291 0.079373997 0.16148886 0.084196946 -0.0075638111 -410.45291 0 206500 -410.45291 -410.45291 0.012227986 0.011781227 0.023487614 0.0014151171 -410.45291 0 206600 -410.45291 -410.45291 0.00032454068 0.00022610623 0.00033853385 0.00040898198 -410.45291 0 206700 -410.45291 -410.45291 3.7051791e-06 2.3759709e-06 5.022513e-06 3.7170535e-06 -410.45291 0 206767 -410.45291 -410.45291 -1.4775236e-08 -1.7046387e-08 -1.8676743e-08 -8.6025785e-09 -410.45291 0 Loop time of 0.682077 on 1 procs for 594 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.452155477 -410.45290677 -410.45290677 Force two-norm initial, final = 0.334214 2.60716e-11 Force max component initial, final = 0.309076 1.59744e-11 Final line search alpha, max atom move = 1 1.59744e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58378 | 0.58378 | 0.58378 | 0.0 | 85.59 Neigh | 0.023031 | 0.023031 | 0.023031 | 0.0 | 3.38 Comm | 0.0188 | 0.0188 | 0.0188 | 0.0 | 2.76 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.09 Other | | 0.05572 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19770 ave 19770 max 19770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19770 Ave neighs/atom = 170.431 Neighbor list builds = 43 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 : 206767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206767 -410.41553 -410.41553 116.48422 -339.39366 280.12019 408.72614 -410.41553 0 206800 -410.41644 -410.41644 -35.938422 -11.068881 -79.62871 -17.117675 -410.41644 0 206900 -410.41647 -410.41647 -6.2643418 -3.5693713 -8.8976982 -6.325956 -410.41647 0 207000 -410.41647 -410.41647 -0.026903088 -0.048228014 0.17976563 -0.21224688 -410.41647 0 207100 -410.41647 -410.41647 -0.0003223413 -0.00021913999 -3.2537145e-05 -0.00071534675 -410.41647 0 207112 -410.41647 -410.41647 -0.00068548195 -0.00031814636 -0.00082800735 -0.00091029214 -410.41647 0 Loop time of 0.363284 on 1 procs for 345 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.415530392 -410.416471825 -410.416471825 Force two-norm initial, final = 0.528479 1.19631e-06 Force max component initial, final = 0.34956 7.78433e-07 Final line search alpha, max atom move = 1 7.78433e-07 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3013 | 0.3013 | 0.3013 | 0.0 | 82.94 Neigh | 0.019405 | 0.019405 | 0.019405 | 0.0 | 5.34 Comm | 0.011089 | 0.011089 | 0.011089 | 0.0 | 3.05 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.02 Modify | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.09 Other | | 0.03108 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19754 ave 19754 max 19754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19754 Ave neighs/atom = 170.293 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 : 207112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207112 -410.36839 -410.36839 145.69524 -339.34057 271.53114 504.89514 -410.36839 0 207200 -410.36976 -410.36976 4.7333578 -10.85676 31.952157 -6.895323 -410.36976 0 207300 -410.36977 -410.36977 -0.26744362 -0.27665667 -0.072889032 -0.45278515 -410.36977 0 207400 -410.36977 -410.36977 -0.020598197 -0.016737471 -0.045773148 0.00071602789 -410.36977 0 207500 -410.36977 -410.36977 -0.0012511463 0.00014105672 -0.0018163144 -0.0020781812 -410.36977 0 207600 -410.36977 -410.36977 1.9470653e-08 -1.0707286e-07 -1.1907742e-06 1.356259e-06 -410.36977 0 207614 -410.36977 -410.36977 -1.0309931e-07 -1.3363152e-07 -9.584109e-08 -7.9825334e-08 -410.36977 0 Loop time of 0.598476 on 1 procs for 502 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.368387786 -410.369767746 -410.369767746 Force two-norm initial, final = 0.590394 3.00547e-10 Force max component initial, final = 0.431843 1.14343e-10 Final line search alpha, max atom move = 1 1.14343e-10 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50639 | 0.50639 | 0.50639 | 0.0 | 84.61 Neigh | 0.018848 | 0.018848 | 0.018848 | 0.0 | 3.15 Comm | 0.01545 | 0.01545 | 0.01545 | 0.0 | 2.58 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.09 Other | | 0.05714 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 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 : 207614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207614 -410.31779 -410.31779 167.01342 -296.49184 248.30638 549.22572 -410.31779 0 207700 -410.31933 -410.31933 -9.7267457 -13.82829 -0.89031125 -14.461635 -410.31933 0 207800 -410.31934 -410.31934 0.43843091 0.10976177 0.88015502 0.32537594 -410.31934 0 207900 -410.31934 -410.31934 0.054351515 0.38344718 0.21488834 -0.43528098 -410.31934 0 208000 -410.31934 -410.31934 0.050400864 0.048218832 0.056451895 0.046531867 -410.31934 0 208100 -410.31934 -410.31934 0.00017175499 0.0020627527 0.00015664435 -0.0017041321 -410.31934 0 208200 -410.31934 -410.31934 -1.949069e-05 -1.6402082e-05 6.6820251e-06 -4.8752012e-05 -410.31934 0 208231 -410.31934 -410.31934 3.1465509e-06 8.1744467e-07 2.258177e-06 6.3640311e-06 -410.31934 0 Loop time of 0.714108 on 1 procs for 617 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.317788662 -410.319336064 -410.319336064 Force two-norm initial, final = 0.597827 6.48805e-09 Force max component initial, final = 0.469807 5.44312e-09 Final line search alpha, max atom move = 1 5.44312e-09 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59682 | 0.59682 | 0.59682 | 0.0 | 83.58 Neigh | 0.02018 | 0.02018 | 0.02018 | 0.0 | 2.83 Comm | 0.018202 | 0.018202 | 0.018202 | 0.0 | 2.55 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.09 Other | | 0.07816 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 208231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208231 -410.26935 -410.26935 186.32629 -207.33203 215.57427 550.73663 -410.26935 0 208300 -410.2708 -410.2708 5.01155 3.5729093 4.983725 6.4780155 -410.2708 0 208400 -410.27081 -410.27081 1.1472903 1.6687434 1.5119182 0.26120934 -410.27081 0 208500 -410.27081 -410.27081 0.12341599 0.5136049 -0.20269058 0.059333663 -410.27081 0 208600 -410.27081 -410.27081 -0.0965966 -0.10783036 -0.23502599 0.053066552 -410.27081 0 208700 -410.27081 -410.27081 -0.0011373555 -0.0010817848 -0.0011455701 -0.0011847115 -410.27081 0 208800 -410.27081 -410.27081 -2.0413451e-06 3.8979865e-05 -5.7135942e-05 1.2032042e-05 -410.27081 0 208900 -410.27081 -410.27081 7.1576881e-08 5.6036524e-07 -2.7117986e-07 -7.445473e-08 -410.27081 0 209000 -410.27081 -410.27081 -4.5753829e-09 -1.8211426e-08 1.9016908e-09 2.5835869e-09 -410.27081 0 209022 -410.27081 -410.27081 -4.6503891e-09 7.6609203e-10 -7.3492607e-09 -7.3679984e-09 -410.27081 0 Loop time of 1.22338 on 1 procs for 791 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.269351514 -410.270807028 -410.270807028 Force two-norm initial, final = 0.559402 1.25435e-11 Force max component initial, final = 0.471156 6.30273e-12 Final line search alpha, max atom move = 1 6.30273e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0469 | 1.0469 | 1.0469 | 0.0 | 85.57 Neigh | 0.017816 | 0.017816 | 0.017816 | 0.0 | 1.46 Comm | 0.045124 | 0.045124 | 0.045124 | 0.0 | 3.69 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.07 Other | | 0.1126 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 209022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209022 -410.22734 -410.22734 198.93575 -91.529579 177.32377 511.01307 -410.22734 0 209100 -410.22851 -410.22851 -8.238286 -11.918204 -11.536594 -1.26006 -410.22851 0 209200 -410.22851 -410.22851 -0.64240783 -0.40188135 -0.070206144 -1.455136 -410.22851 0 209300 -410.22851 -410.22851 -0.42567782 -0.032798724 -0.31233192 -0.93190282 -410.22851 0 209400 -410.22851 -410.22851 -0.027122795 0.023293105 -0.00012690637 -0.10453458 -410.22851 0 209500 -410.22851 -410.22851 -2.3088944e-05 -0.00010021073 -0.00013773989 0.00016868379 -410.22851 0 209600 -410.22851 -410.22851 -1.4979e-06 1.4281451e-05 -3.4958704e-06 -1.527928e-05 -410.22851 0 209700 -410.22851 -410.22851 -1.1996504e-07 -1.1528146e-07 5.0197001e-08 -2.9481065e-07 -410.22851 0 209793 -410.22851 -410.22851 2.116447e-08 1.9082611e-08 2.1159205e-08 2.3251595e-08 -410.22851 0 Loop time of 0.91521 on 1 procs for 771 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.227339853 -410.228511337 -410.228511337 Force two-norm initial, final = 0.490282 3.15181e-11 Force max component initial, final = 0.437232 1.98934e-11 Final line search alpha, max atom move = 1 1.98934e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76284 | 0.76284 | 0.76284 | 0.0 | 83.35 Neigh | 0.044187 | 0.044187 | 0.044187 | 0.0 | 4.83 Comm | 0.022755 | 0.022755 | 0.022755 | 0.0 | 2.49 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.08 Other | | 0.08453 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 209793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209793 -410.19464 -410.19464 192.66878 12.623599 135.28429 430.09845 -410.19464 0 209800 -410.19519 -410.19519 -10.217505 -49.311008 3.7615716 14.896921 -410.19519 0 209900 -410.19541 -410.19541 1.0151353 0.6145828 3.2173912 -0.78656824 -410.19541 0 210000 -410.19541 -410.19541 -0.59083545 -1.40535 -0.037041236 -0.33011511 -410.19541 0 210100 -410.19542 -410.19542 -0.47774779 0.50050611 -0.99154944 -0.94220005 -410.19542 0 210200 -410.19542 -410.19542 -0.050348182 -0.053172795 -0.037629621 -0.060242129 -410.19542 0 210300 -410.19542 -410.19542 -0.00088872105 0.00027657575 -0.0016788021 -0.0012639368 -410.19542 0 210400 -410.19542 -410.19542 -3.720885e-06 -8.4863373e-06 -3.4553035e-05 3.1876717e-05 -410.19542 0 210500 -410.19542 -410.19542 7.2813679e-09 -3.8426565e-07 4.3939658e-07 -3.328683e-08 -410.19542 0 210600 -410.19542 -410.19542 8.2550414e-08 1.5113916e-07 -1.7790164e-08 1.1430224e-07 -410.19542 0 210615 -410.19542 -410.19542 -1.1837579e-08 -7.6595003e-09 -1.713489e-08 -1.0718345e-08 -410.19542 0 Loop time of 0.840991 on 1 procs for 822 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.194635699 -410.195415073 -410.195415073 Force two-norm initial, final = 0.402267 2.51196e-11 Force max component initial, final = 0.368055 1.46653e-11 Final line search alpha, max atom move = 1 1.46653e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71815 | 0.71815 | 0.71815 | 0.0 | 85.39 Neigh | 0.02408 | 0.02408 | 0.02408 | 0.0 | 2.86 Comm | 0.024547 | 0.024547 | 0.024547 | 0.0 | 2.92 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.09 Other | | 0.07329 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210615 -410.17296 -410.17296 153.48909 60.595149 88.040404 311.83172 -410.17296 0 210700 -410.17333 -410.17333 -4.8455585 -5.7908639 -2.2835244 -6.462287 -410.17333 0 210800 -410.17334 -410.17334 -1.1044617 -3.1657336 1.0406237 -1.1882751 -410.17334 0 210900 -410.17334 -410.17334 1.473051 1.942877 0.70864922 1.7676268 -410.17334 0 211000 -410.17334 -410.17334 -0.037612317 -0.092541012 -0.11933333 0.099037395 -410.17334 0 211100 -410.17334 -410.17334 -0.002216418 0.019907034 0.017320177 -0.043876465 -410.17334 0 211200 -410.17334 -410.17334 -0.0037025333 -0.0070765955 0.007458518 -0.011489522 -410.17334 0 211244 -410.17334 -410.17334 -0.0048030326 -0.0084752925 -0.013606426 0.0076726209 -410.17334 0 Loop time of 0.60798 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 = -410.172961557 -410.173338188 -410.173338188 Force two-norm initial, final = 0.292184 1.5343e-05 Force max component initial, final = 0.266888 1.16469e-05 Final line search alpha, max atom move = 1 1.16469e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52032 | 0.52032 | 0.52032 | 0.0 | 85.58 Neigh | 0.017042 | 0.017042 | 0.017042 | 0.0 | 2.80 Comm | 0.01788 | 0.01788 | 0.01788 | 0.0 | 2.94 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.10 Other | | 0.05204 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211244 -410.16308 -410.16308 83.604868 45.876111 35.539369 169.39912 -410.16308 0 211300 -410.16317 -410.16317 0.82621849 1.0589276 -1.8215571 3.2412849 -410.16317 0 211400 -410.16317 -410.16317 1.3920527 0.50087903 4.2715631 -0.5962839 -410.16317 0 211500 -410.16317 -410.16317 0.2824786 0.92996361 -0.27899575 0.19646792 -410.16317 0 211600 -410.16317 -410.16317 -0.00045712855 0.0091081929 -0.011454846 0.00097526702 -410.16317 0 211700 -410.16317 -410.16317 -0.0052880766 -0.0069026481 -0.0026940348 -0.006267547 -410.16317 0 211800 -410.16317 -410.16317 -4.5768321e-07 -7.5907989e-06 7.234661e-06 -1.0169117e-06 -410.16317 0 211900 -410.16317 -410.16317 5.1243628e-08 5.6571225e-08 1.3858875e-08 8.3300786e-08 -410.16317 0 212000 -410.16317 -410.16317 -2.2180204e-08 -1.1375899e-09 -4.9041408e-08 -1.6361613e-08 -410.16317 0 212006 -410.16317 -410.16317 1.10649e-10 -3.4422267e-09 2.3485225e-09 1.4256513e-09 -410.16317 0 Loop time of 0.821251 on 1 procs for 762 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.163079578 -410.16316978 -410.16316978 Force two-norm initial, final = 0.156917 8.16813e-12 Force max component initial, final = 0.145001 2.94657e-12 Final line search alpha, max atom move = 1 2.94657e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72255 | 0.72255 | 0.72255 | 0.0 | 87.98 Neigh | 0.01144 | 0.01144 | 0.01144 | 0.0 | 1.39 Comm | 0.021562 | 0.021562 | 0.021562 | 0.0 | 2.63 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.09 Other | | 0.06482 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212006 -410.16499 -410.16499 0.50375494 1.9108082 -18.151657 17.752113 -410.16499 0 212100 -410.16501 -410.16501 0.87706063 2.5492815 -0.2080974 0.28999774 -410.16501 0 212200 -410.16501 -410.16501 0.0079257495 -0.025037182 0.040125974 0.0086884569 -410.16501 0 212300 -410.16501 -410.16501 0.00031893827 0.00024986807 0.00045909375 0.00024785299 -410.16501 0 212400 -410.16501 -410.16501 7.4428611e-09 4.2311501e-06 2.7189725e-06 -6.927794e-06 -410.16501 0 212473 -410.16501 -410.16501 5.2231997e-09 1.3245833e-08 3.422429e-09 -9.9866342e-10 -410.16501 0 Loop time of 0.446072 on 1 procs for 467 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.164986574 -410.165006001 -410.165006001 Force two-norm initial, final = 0.030342 2.27148e-11 Force max component initial, final = 0.0155383 1.13388e-11 Final line search alpha, max atom move = 1 1.13388e-11 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39301 | 0.39301 | 0.39301 | 0.0 | 88.11 Neigh | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.19 Comm | 0.012528 | 0.012528 | 0.012528 | 0.0 | 2.81 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.10 Other | | 0.0392 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 212473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212473 -410.17815 -410.17815 -75.173892 -26.086622 -67.76521 -131.66984 -410.17815 0 212500 -410.17833 -410.17833 1.0901395 4.0182532 -3.1469925 2.3991578 -410.17833 0 212600 -410.17833 -410.17833 -0.65291779 2.878869 -4.394157 -0.44346534 -410.17833 0 212700 -410.17833 -410.17833 1.3081785 2.1641593 0.87896925 0.88140684 -410.17833 0 212800 -410.17833 -410.17833 -0.42640365 -0.2160123 0.21673989 -1.2799385 -410.17833 0 212900 -410.17833 -410.17833 0.0048719513 0.0081973872 0.042299135 -0.035880668 -410.17833 0 213000 -410.17833 -410.17833 8.4749957e-05 0.00071829504 0.00057282543 -0.0010368706 -410.17833 0 213100 -410.17833 -410.17833 -0.00011294805 0.00022096338 -8.3144326e-05 -0.0004766632 -410.17833 0 213200 -410.17833 -410.17833 9.0055318e-08 1.6223204e-05 1.4666776e-05 -3.0619814e-05 -410.17833 0 213300 -410.17833 -410.17833 -7.7621671e-09 -4.8056907e-09 -2.8349037e-09 -1.5645907e-08 -410.17833 0 213301 -410.17833 -410.17833 8.1684361e-09 8.5266959e-09 1.0448933e-08 5.5296791e-09 -410.17833 0 Loop time of 1.05487 on 1 procs for 828 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.178153572 -410.178334318 -410.178334318 Force two-norm initial, final = 0.142256 1.64422e-11 Force max component initial, final = 0.112712 8.94405e-12 Final line search alpha, max atom move = 1 8.94405e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90159 | 0.90159 | 0.90159 | 0.0 | 85.47 Neigh | 0.0070682 | 0.0070682 | 0.0070682 | 0.0 | 0.67 Comm | 0.023291 | 0.023291 | 0.023291 | 0.0 | 2.21 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.08 Other | | 0.1219 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4382 ave 4382 max 4382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 213301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213301 -410.20165 -410.20165 -127.01601 -1.5107245 -110.59748 -268.93983 -410.20165 0 213400 -410.20216 -410.20216 3.132414 3.8020248 4.1668204 1.4283967 -410.20216 0 213500 -410.20216 -410.20216 -0.72840637 -0.96172189 -0.66656663 -0.55693058 -410.20216 0 213600 -410.20216 -410.20216 -0.53823593 -0.76120246 -0.41717315 -0.43633218 -410.20216 0 213700 -410.20216 -410.20216 -0.0088692429 0.13202413 0.088341425 -0.24697329 -410.20216 0 213800 -410.20216 -410.20216 -0.097165654 -0.0911792 -0.20029014 -2.7620906e-05 -410.20216 0 213900 -410.20216 -410.20216 -0.00075075165 -0.00037814471 -0.00037799229 -0.0014961179 -410.20216 0 214000 -410.20216 -410.20216 0.0002234269 0.00023000866 0.00038616416 5.4107872e-05 -410.20216 0 214100 -410.20216 -410.20216 7.1446404e-08 1.2055617e-07 3.8246602e-08 5.5536439e-08 -410.20216 0 214110 -410.20216 -410.20216 7.7779293e-08 5.1839944e-08 1.1903971e-07 6.245823e-08 -410.20216 0 Loop time of 1.14581 on 1 procs for 809 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.201649324 -410.202161616 -410.202161616 Force two-norm initial, final = 0.26698 1.3328e-10 Force max component initial, final = 0.230205 1.01885e-10 Final line search alpha, max atom move = 1 1.01885e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96187 | 0.96187 | 0.96187 | 0.0 | 83.95 Neigh | 0.050646 | 0.050646 | 0.050646 | 0.0 | 4.42 Comm | 0.026039 | 0.026039 | 0.026039 | 0.0 | 2.27 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.08 Other | | 0.1062 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 214110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214110 -410.23416 -410.23416 -154.18881 72.827489 -148.3096 -387.08432 -410.23416 0 214200 -410.23508 -410.23508 2.1097698 3.9223238 0.80896614 1.5980196 -410.23508 0 214300 -410.23508 -410.23508 1.4539789 0.74710351 1.56711 2.0477234 -410.23508 0 214400 -410.23508 -410.23508 2.1600604 3.5265884 0.97689602 1.9766968 -410.23508 0 214500 -410.23509 -410.23509 -0.23436779 0.23454523 -0.49128628 -0.44636233 -410.23509 0 214600 -410.23509 -410.23509 -0.012414709 -0.017949189 -0.0039978577 -0.015297079 -410.23509 0 214626 -410.23509 -410.23509 -0.026672222 -0.014125784 -0.037767 -0.028123881 -410.23509 0 Loop time of 0.918629 on 1 procs for 516 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.234161617 -410.235085572 -410.235085572 Force two-norm initial, final = 0.381149 4.21431e-05 Force max component initial, final = 0.331298 3.2321e-05 Final line search alpha, max atom move = 1 3.2321e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76641 | 0.76641 | 0.76641 | 0.0 | 83.43 Neigh | 0.017798 | 0.017798 | 0.017798 | 0.0 | 1.94 Comm | 0.018758 | 0.018758 | 0.018758 | 0.0 | 2.04 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.06 Other | | 0.115 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214626 -410.27379 -410.27379 -168.39627 158.45823 -184.04289 -479.60416 -410.27379 0 214700 -410.27508 -410.27508 -24.33632 -56.654081 -22.120583 5.7657028 -410.27508 0 214800 -410.27511 -410.27511 -1.6830576 -5.0618317 -0.54770907 0.56036789 -410.27511 0 214900 -410.27511 -410.27511 -1.5662478 -0.56450545 -3.5177254 -0.61651254 -410.27511 0 215000 -410.27511 -410.27511 1.249952 1.9427035 1.2413464 0.56580617 -410.27511 0 215100 -410.27511 -410.27511 0.020521369 0.020334244 0.00067722372 0.040552639 -410.27511 0 215200 -410.27511 -410.27511 0.00010142248 -0.00011012054 0.00025549353 0.00015889446 -410.27511 0 215300 -410.27511 -410.27511 7.4845882e-06 -9.1129152e-06 2.574746e-05 5.8192196e-06 -410.27511 0 215400 -410.27511 -410.27511 2.0390349e-07 -7.7876237e-08 3.5634703e-07 3.3323967e-07 -410.27511 0 215401 -410.27511 -410.27511 -9.1884495e-09 -1.8078113e-08 -2.0732949e-08 1.1245713e-08 -410.27511 0 Loop time of 0.983709 on 1 procs for 775 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.27378901 -410.275113924 -410.275113924 Force two-norm initial, final = 0.482087 5.69535e-11 Force max component initial, final = 0.410431 1.77412e-11 Final line search alpha, max atom move = 1 1.77412e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79446 | 0.79446 | 0.79446 | 0.0 | 80.76 Neigh | 0.077789 | 0.077789 | 0.077789 | 0.0 | 7.91 Comm | 0.02534 | 0.02534 | 0.02534 | 0.0 | 2.58 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.08 Other | | 0.08513 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215401 -410.3176 -410.3176 -173.56642 228.65032 -217.38118 -531.9684 -410.3176 0 215500 -410.31917 -410.31917 -3.2353084 2.802578 -9.1296852 -3.3788178 -410.31917 0 215600 -410.31918 -410.31918 1.9545872 2.4413025 1.1009849 2.3214741 -410.31918 0 215700 -410.31918 -410.31918 0.4812674 0.62237733 0.58496321 0.23646166 -410.31918 0 215800 -410.31918 -410.31918 -0.4824132 -0.97919559 -0.46469823 -0.0033457883 -410.31918 0 215900 -410.31918 -410.31918 0.00038832074 -2.6713685e-05 0.0011368483 5.4827631e-05 -410.31918 0 216000 -410.31918 -410.31918 -5.6791018e-06 -8.8200871e-06 -5.8813147e-06 -2.3359035e-06 -410.31918 0 216070 -410.31918 -410.31918 -1.2005664e-08 -6.8252208e-09 -1.6362281e-08 -1.2829492e-08 -410.31918 0 Loop time of 0.78496 on 1 procs for 669 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 = -410.317602647 -410.319182321 -410.319182321 Force two-norm initial, final = 0.550853 2.3819e-11 Force max component initial, final = 0.455175 1.39995e-11 Final line search alpha, max atom move = 1 1.39995e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66477 | 0.66477 | 0.66477 | 0.0 | 84.69 Neigh | 0.026628 | 0.026628 | 0.026628 | 0.0 | 3.39 Comm | 0.022784 | 0.022784 | 0.022784 | 0.0 | 2.90 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.10 Other | | 0.06989 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 216070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216070 -410.36115 -410.36115 -164.5367 274.23208 -244.89896 -522.94321 -410.36115 0 216100 -410.36257 -410.36257 13.446411 9.1100283 12.43929 18.789913 -410.36257 0 216200 -410.36266 -410.36266 8.1253667 14.648808 4.9890511 4.7382408 -410.36266 0 216300 -410.36267 -410.36267 0.3141685 -0.28730175 0.96352365 0.2662836 -410.36267 0 216400 -410.36267 -410.36267 0.058593692 -0.012584715 0.13316314 0.055202652 -410.36267 0 216500 -410.36267 -410.36267 -0.00067072959 0.00049146929 -0.00077171423 -0.0017319438 -410.36267 0 216600 -410.36267 -410.36267 -1.7995961e-05 -2.0400959e-05 -1.310609e-05 -2.0480833e-05 -410.36267 0 216700 -410.36267 -410.36267 -8.5312919e-09 -4.1537328e-08 3.1082571e-08 -1.5139119e-08 -410.36267 0 216752 -410.36267 -410.36267 6.2056538e-09 1.8817483e-08 3.658814e-09 -3.8593355e-09 -410.36267 0 Loop time of 0.750728 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 = -410.361145654 -410.36266521 -410.36266521 Force two-norm initial, final = 0.566263 1.99553e-11 Force max component initial, final = 0.447383 1.60917e-11 Final line search alpha, max atom move = 1 1.60917e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64209 | 0.64209 | 0.64209 | 0.0 | 85.53 Neigh | 0.01919 | 0.01919 | 0.01919 | 0.0 | 2.56 Comm | 0.021863 | 0.021863 | 0.021863 | 0.0 | 2.91 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.09 Other | | 0.06673 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216752 -410.39817 -410.39817 -130.11701 300.51592 -260.70753 -430.15941 -410.39817 0 216800 -410.39919 -410.39919 -6.1478817 4.0939143 2.2686681 -24.806228 -410.39919 0 216900 -410.39924 -410.39924 -1.0609965 -4.2168817 1.3440348 -0.31014254 -410.39924 0 217000 -410.39924 -410.39924 0.013571158 -0.03530045 0.053105906 0.022908018 -410.39924 0 217100 -410.39924 -410.39924 0.030545328 0.090881612 -0.01884613 0.019600502 -410.39924 0 217200 -410.39924 -410.39924 6.5772771e-05 0.0012302275 -0.001042917 1.0007829e-05 -410.39924 0 217300 -410.39924 -410.39924 8.0459281e-08 3.8437118e-09 -1.5526917e-07 3.928033e-07 -410.39924 0 217390 -410.39924 -410.39924 1.0375225e-07 8.0023978e-08 2.1660488e-07 1.4627875e-08 -410.39924 0 Loop time of 0.72264 on 1 procs for 638 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 = -410.398174666 -410.39923815 -410.39923815 Force two-norm initial, final = 0.515534 1.98371e-10 Force max component initial, final = 0.367951 1.85291e-10 Final line search alpha, max atom move = 1 1.85291e-10 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6188 | 0.6188 | 0.6188 | 0.0 | 85.63 Neigh | 0.01935 | 0.01935 | 0.01935 | 0.0 | 2.68 Comm | 0.02062 | 0.02062 | 0.02062 | 0.0 | 2.85 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.09 Other | | 0.06306 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217390 -410.42117 -410.42117 -65.524363 307.49974 -259.67235 -244.40048 -410.42117 0 217400 -410.42148 -410.42148 2.3350529 35.900091 13.634423 -42.529355 -410.42148 0 217500 -410.42157 -410.42157 4.3423227 2.5484391 -0.22988041 10.708409 -410.42157 0 217600 -410.42158 -410.42158 2.9538511 3.3786749 2.3769546 3.1059239 -410.42158 0 217700 -410.42159 -410.42159 3.8812024 6.5198138 3.9040468 1.2197466 -410.42159 0 217800 -410.42159 -410.42159 -0.83236133 -1.4824951 -1.3941536 0.37956478 -410.42159 0 217900 -410.42159 -410.42159 -0.34487516 -0.43308333 -0.96538113 0.36383896 -410.42159 0 218000 -410.42159 -410.42159 -0.016614725 0.004862726 -0.074524232 0.019817333 -410.42159 0 218025 -410.42159 -410.42159 0.037094286 0.083556521 0.012544292 0.015182046 -410.42159 0 Loop time of 0.824332 on 1 procs for 635 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.421173782 -410.421588537 -410.421588537 Force two-norm initial, final = 0.40912 8.62959e-05 Force max component initial, final = 0.262999 7.14393e-05 Final line search alpha, max atom move = 1 7.14393e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71102 | 0.71102 | 0.71102 | 0.0 | 86.25 Neigh | 0.030831 | 0.030831 | 0.030831 | 0.0 | 3.74 Comm | 0.020742 | 0.020742 | 0.020742 | 0.0 | 2.52 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.08 Other | | 0.06092 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 63 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218025 -410.42294 -410.42294 25.223848 291.18386 -237.7531 22.24078 -410.42294 0 218100 -410.42303 -410.42303 0.12648713 -0.10873844 -2.9068281 3.3950279 -410.42303 0 218200 -410.42303 -410.42303 -0.012030083 -0.21789161 -0.66579406 0.84759543 -410.42303 0 218300 -410.42303 -410.42303 3.0817781 4.3143509 2.234516 2.6964672 -410.42303 0 218400 -410.42303 -410.42303 0.066522226 -0.7233794 1.2510173 -0.32807127 -410.42303 0 218500 -410.42303 -410.42303 -0.051667805 0.0083869955 -0.046199863 -0.11719055 -410.42303 0 218600 -410.42303 -410.42303 -1.4531538e-05 0.00013063859 -6.6247169e-05 -0.00010798604 -410.42303 0 218700 -410.42303 -410.42303 3.3910388e-05 -3.1290771e-06 8.8001392e-05 1.685885e-05 -410.42303 0 218800 -410.42303 -410.42303 -5.9509092e-08 -6.4940659e-08 -6.0033766e-08 -5.3552853e-08 -410.42303 0 218818 -410.42303 -410.42303 -3.3101086e-08 -2.5775398e-08 -2.5832305e-08 -4.7695555e-08 -410.42303 0 Loop time of 1.2586 on 1 procs for 793 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.422940655 -410.423029856 -410.423029856 Force two-norm initial, final = 0.322942 5.20605e-11 Force max component initial, final = 0.249029 4.07913e-11 Final line search alpha, max atom move = 1 4.07913e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0992 | 1.0992 | 1.0992 | 0.0 | 87.33 Neigh | 0.0039468 | 0.0039468 | 0.0039468 | 0.0 | 0.31 Comm | 0.033607 | 0.033607 | 0.033607 | 0.0 | 2.67 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.07 Other | | 0.1208 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218818 -410.39894 -410.39894 129.15157 248.76505 -196.09121 334.78088 -410.39894 0 218900 -410.39955 -410.39955 6.9338911 4.5244514 10.556911 5.7203107 -410.39955 0 219000 -410.39955 -410.39955 3.6486138 4.519984 6.1520124 0.27384502 -410.39955 0 219100 -410.39956 -410.39956 3.2360898 5.2345792 1.9453059 2.5283843 -410.39956 0 219200 -410.39956 -410.39956 1.6804354 -0.91271247 4.7375619 1.2164569 -410.39956 0 219300 -410.39956 -410.39956 1.4503816 0.80643468 2.0502836 1.4944264 -410.39956 0 219400 -410.39956 -410.39956 0.017728941 0.021384532 0.042365288 -0.010562996 -410.39956 0 219500 -410.39956 -410.39956 -0.0019002471 0.0015276263 -0.0052620486 -0.0019663189 -410.39956 0 219600 -410.39956 -410.39956 2.2608755e-08 6.0480278e-08 8.2030544e-08 -7.4684557e-08 -410.39956 0 219700 -410.39956 -410.39956 4.6247918e-09 3.2816482e-09 4.2755036e-09 6.3172236e-09 -410.39956 0 219733 -410.39956 -410.39956 -3.1216722e-09 -1.039997e-08 -1.0480146e-09 2.082968e-09 -410.39956 0 Loop time of 1.0183 on 1 procs for 915 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.398942062 -410.399560435 -410.399560435 Force two-norm initial, final = 0.405612 9.4017e-12 Force max component initial, final = 0.28632 8.89426e-12 Final line search alpha, max atom move = 1 8.89426e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87944 | 0.87944 | 0.87944 | 0.0 | 86.36 Neigh | 0.012943 | 0.012943 | 0.012943 | 0.0 | 1.27 Comm | 0.025723 | 0.025723 | 0.025723 | 0.0 | 2.53 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.09 Other | | 0.09913 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 219733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219733 -410.34917 -410.34917 227.33942 181.85939 -142.46999 642.62887 -410.34917 0 219800 -410.35121 -410.35121 -19.567878 -26.164827 17.836665 -50.375473 -410.35121 0 219900 -410.35125 -410.35125 0.4881796 -0.46148621 0.042430121 1.8835949 -410.35125 0 220000 -410.35125 -410.35125 -0.34250134 0.3166063 -1.0901354 -0.25397493 -410.35125 0 220100 -410.35125 -410.35125 0.1013761 0.1259373 0.13118878 0.047002233 -410.35125 0 220200 -410.35125 -410.35125 -0.00027569629 -0.0069716131 0.0017401648 0.0044043594 -410.35125 0 220300 -410.35125 -410.35125 -5.6611319e-05 -0.00015320887 0.00015798056 -0.00017460565 -410.35125 0 220400 -410.35125 -410.35125 1.0811572e-06 2.8576034e-06 1.2279268e-06 -8.4205865e-07 -410.35125 0 220500 -410.35125 -410.35125 2.4526324e-07 1.7393017e-07 3.7941027e-07 1.8244927e-07 -410.35125 0 220549 -410.35125 -410.35125 -2.3919119e-09 9.8170212e-10 -4.1967828e-09 -3.960655e-09 -410.35125 0 Loop time of 1.11991 on 1 procs for 816 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.349171324 -410.351249566 -410.351249566 Force two-norm initial, final = 0.612378 1.05204e-11 Force max component initial, final = 0.549661 3.5908e-12 Final line search alpha, max atom move = 1 3.5908e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98033 | 0.98033 | 0.98033 | 0.0 | 87.54 Neigh | 0.04058 | 0.04058 | 0.04058 | 0.0 | 3.62 Comm | 0.024897 | 0.024897 | 0.024897 | 0.0 | 2.22 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.07 Other | | 0.07315 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 220549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220549 -410.27804 -410.27804 303.28499 98.740612 -87.034201 898.14855 -410.27804 0 220600 -410.28189 -410.28189 8.0470206 28.316821 -32.767308 28.591549 -410.28189 0 220700 -410.28197 -410.28197 -3.7520897 -4.6909023 -0.0070642418 -6.5583027 -410.28197 0 220800 -410.28198 -410.28198 -3.6869805 -2.3568038 -7.4202896 -1.2838483 -410.28198 0 220900 -410.28198 -410.28198 -2.4200354 -1.3503614 -2.6744236 -3.2353213 -410.28198 0 221000 -410.28199 -410.28199 0.50843845 -0.7198166 0.25429908 1.9908329 -410.28199 0 221100 -410.28199 -410.28199 0.25898428 0.45539973 -0.26024259 0.5817957 -410.28199 0 221200 -410.28199 -410.28199 0.39958407 0.51039929 0.28037099 0.40798194 -410.28199 0 221300 -410.28199 -410.28199 -0.0069307675 -0.25715285 0.26426638 -0.027905837 -410.28199 0 221400 -410.28199 -410.28199 0.0011817917 -0.0010140918 0.0030959639 0.0014635029 -410.28199 0 221500 -410.28199 -410.28199 5.7081594e-05 9.4037026e-05 1.8669122e-05 5.8538633e-05 -410.28199 0 221600 -410.28199 -410.28199 -6.190062e-08 -5.7952465e-07 1.8044546e-06 -1.4106318e-06 -410.28199 0 221683 -410.28199 -410.28199 1.0866055e-08 5.963395e-08 6.1657122e-08 -8.8692908e-08 -410.28199 0 Loop time of 1.14751 on 1 procs for 1134 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 = -410.278035866 -410.281988717 -410.281988717 Force two-norm initial, final = 0.819131 1.15324e-10 Force max component initial, final = 0.768352 7.58621e-11 Final line search alpha, max atom move = 1 7.58621e-11 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98691 | 0.98691 | 0.98691 | 0.0 | 86.00 Neigh | 0.030021 | 0.030021 | 0.030021 | 0.0 | 2.62 Comm | 0.032523 | 0.032523 | 0.032523 | 0.0 | 2.83 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.0011156 | 0.0011156 | 0.0011156 | 0.0 | 0.10 Other | | 0.09673 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221683 -410.19239 -410.19239 349.02852 11.383899 -39.595623 1075.2973 -410.19239 0 221700 -410.19742 -410.19742 -82.233517 60.556638 -145.4262 -161.83099 -410.19742 0 221800 -410.19793 -410.19793 1.9626699 2.3598184 1.5835952 1.944596 -410.19793 0 221900 -410.19793 -410.19793 -0.54035183 -0.28628826 -0.9469164 -0.38785082 -410.19793 0 222000 -410.19793 -410.19793 -0.83251028 -1.2547594 -0.88975561 -0.35301581 -410.19793 0 222100 -410.19793 -410.19793 0.012834665 -0.015496393 0.050917917 0.003082472 -410.19793 0 222196 -410.19793 -410.19793 0.0099396371 0.010072434 0.010357071 0.0093894066 -410.19793 0 Loop time of 0.5685 on 1 procs for 513 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.192386411 -410.197934792 -410.197934792 Force two-norm initial, final = 0.973264 1.79526e-05 Force max component initial, final = 0.920115 8.865e-06 Final line search alpha, max atom move = 1 8.865e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48324 | 0.48324 | 0.48324 | 0.0 | 85.00 Neigh | 0.023468 | 0.023468 | 0.023468 | 0.0 | 4.13 Comm | 0.015709 | 0.015709 | 0.015709 | 0.0 | 2.76 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.09 Other | | 0.04548 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 222196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222196 -410.09934 -410.09934 366.13024 -69.172945 -8.2659614 1175.8296 -410.09934 0 222200 -410.10245 -410.10245 -880.0987 -1302.1992 -1780.0354 441.93855 -410.10245 0 222300 -410.10579 -410.10579 8.3631127 5.7145961 11.031961 8.3427812 -410.10579 0 222400 -410.10581 -410.10581 -1.1371841 -1.195092 -0.92167523 -1.2947851 -410.10581 0 222500 -410.10581 -410.10581 -0.88094302 -1.7726216 -0.96691479 0.096707308 -410.10581 0 222600 -410.10581 -410.10581 0.4292433 0.32939141 0.50883354 0.44950496 -410.10581 0 222700 -410.10581 -410.10581 0.0063719374 0.0068847977 0.0055484251 0.0066825895 -410.10581 0 222797 -410.10581 -410.10581 -0.00031772304 -0.00039410452 -0.00022780518 -0.00033125942 -410.10581 0 Loop time of 0.830927 on 1 procs for 601 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.099341255 -410.105808471 -410.105808471 Force two-norm initial, final = 1.06543 4.82575e-07 Force max component initial, final = 1.00641 3.37487e-07 Final line search alpha, max atom move = 1 3.37487e-07 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70186 | 0.70186 | 0.70186 | 0.0 | 84.47 Neigh | 0.041876 | 0.041876 | 0.041876 | 0.0 | 5.04 Comm | 0.021708 | 0.021708 | 0.021708 | 0.0 | 2.61 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.08 Other | | 0.06469 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222797 -410.00514 -410.00514 362.54799 -133.1725 4.5628983 1216.2536 -410.00514 0 222800 -410.00691 -410.00691 906.4671 655.14282 109.93931 1954.3192 -410.00691 0 222900 -410.01181 -410.01181 3.4276725 2.5085298 3.177276 4.5972118 -410.01181 0 223000 -410.01181 -410.01181 -0.55216414 0.75765468 -2.2736904 -0.14045673 -410.01181 0 223100 -410.01181 -410.01181 -0.098993057 0.055596658 -0.5373235 0.18474768 -410.01181 0 223200 -410.01181 -410.01181 -0.031987339 -0.060806518 0.012392197 -0.047547697 -410.01181 0 223300 -410.01181 -410.01181 1.5077303e-05 0.00038048537 -0.0001323042 -0.00020294927 -410.01181 0 223400 -410.01181 -410.01181 -1.0117116e-06 -6.0687348e-07 -1.2523779e-06 -1.1758833e-06 -410.01181 0 223438 -410.01181 -410.01181 3.1207801e-09 1.2450513e-08 1.3215736e-08 -1.6303909e-08 -410.01181 0 Loop time of 1.02184 on 1 procs for 641 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.005135725 -410.011813081 -410.011813081 Force two-norm initial, final = 1.10468 2.8268e-11 Force max component initial, final = 1.0413 1.39559e-11 Final line search alpha, max atom move = 1 1.39559e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87732 | 0.87732 | 0.87732 | 0.0 | 85.86 Neigh | 0.03267 | 0.03267 | 0.03267 | 0.0 | 3.20 Comm | 0.020516 | 0.020516 | 0.020516 | 0.0 | 2.01 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.06 Other | | 0.09055 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223438 -409.91488 -409.91488 348.35904 -168.72221 7.5516059 1206.2477 -409.91488 0 223500 -409.92108 -409.92108 24.163646 45.218575 4.951534 22.32083 -409.92108 0 223600 -409.92118 -409.92118 -4.0622806 -0.55285161 -3.7121517 -7.9218385 -409.92118 0 223700 -409.92118 -409.92118 -1.6423326 -3.3703756 -1.0787787 -0.47784362 -409.92118 0 223800 -409.92119 -409.92119 5.2556851 4.0032206 7.3567138 4.407121 -409.92119 0 223900 -409.92119 -409.92119 -0.01869972 0.26972451 -0.026436578 -0.2993871 -409.92119 0 224000 -409.92119 -409.92119 -0.056291677 0.040793847 -0.27782415 0.068155272 -409.92119 0 224100 -409.92119 -409.92119 0.090429321 0.10022907 0.11959317 0.051465725 -409.92119 0 224171 -409.92119 -409.92119 -0.0003527429 0.018148028 -0.01881851 -0.00038774657 -409.92119 0 Loop time of 0.845092 on 1 procs for 733 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.914879175 -409.921185563 -409.921185563 Force two-norm initial, final = 1.09666 2.28724e-05 Force max component initial, final = 1.03304 1.61205e-05 Final line search alpha, max atom move = 1 1.61205e-05 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70061 | 0.70061 | 0.70061 | 0.0 | 82.90 Neigh | 0.055117 | 0.055117 | 0.055117 | 0.0 | 6.52 Comm | 0.023573 | 0.023573 | 0.023573 | 0.0 | 2.79 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.01 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.09 Other | | 0.06494 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 224171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224171 -409.83259 -409.83259 330.4701 -168.54225 12.270142 1147.6824 -409.83259 0 224200 -409.83774 -409.83774 224.24689 461.48159 104.76386 106.49522 -409.83774 0 224300 -409.8381 -409.8381 1.669007 1.5326064 4.2568805 -0.78246598 -409.8381 0 224400 -409.83811 -409.83811 -1.0446258 -1.1635611 0.28344622 -2.2537627 -409.83811 0 224500 -409.83811 -409.83811 -0.38884113 0.24067245 -0.69479523 -0.71240061 -409.83811 0 224600 -409.83811 -409.83811 -0.016029274 0.0086066069 -0.020447586 -0.036246843 -409.83811 0 224700 -409.83811 -409.83811 2.6762129e-05 0.00042694669 5.1543072e-05 -0.00039820338 -409.83811 0 224800 -409.83811 -409.83811 3.4555824e-06 4.7431181e-06 5.3563378e-06 2.6729134e-07 -409.83811 0 224900 -409.83811 -409.83811 1.1093577e-06 2.0540207e-06 2.0254484e-06 -7.5139593e-07 -409.83811 0 224970 -409.83811 -409.83811 -3.5057489e-08 -4.0419713e-08 -3.7994748e-08 -2.6758006e-08 -409.83811 0 Loop time of 0.9412 on 1 procs for 799 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.832593024 -409.83810714 -409.83810714 Force two-norm initial, final = 1.04191 5.76758e-11 Force max component initial, final = 0.983173 3.46427e-11 Final line search alpha, max atom move = 1 3.46427e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7758 | 0.7758 | 0.7758 | 0.0 | 82.43 Neigh | 0.040634 | 0.040634 | 0.040634 | 0.0 | 4.32 Comm | 0.036509 | 0.036509 | 0.036509 | 0.0 | 3.88 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.09 Other | | 0.08729 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 59 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224970 -409.76112 -409.76112 304.41879 -146.02985 17.96233 1041.3239 -409.76112 0 225000 -409.76529 -409.76529 -6.2658463 158.86732 13.99812 -191.66298 -409.76529 0 225100 -409.76555 -409.76555 2.2911705 1.9428183 2.2351497 2.6955434 -409.76555 0 225200 -409.76555 -409.76555 0.25132882 0.13282515 0.31607132 0.30508998 -409.76555 0 225300 -409.76555 -409.76555 0.047319038 0.0545755 0.10416599 -0.016784379 -409.76555 0 225400 -409.76555 -409.76555 0.04517289 0.1241908 0.036876194 -0.025548323 -409.76555 0 225479 -409.76555 -409.76555 -0.00083396651 -0.0010581135 -0.0016566337 0.00021284773 -409.76555 0 Loop time of 0.538215 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 = -409.761115438 -409.765549876 -409.765549876 Force two-norm initial, final = 0.942996 1.84379e-06 Force max component initial, final = 0.892322 1.41995e-06 Final line search alpha, max atom move = 1 1.41995e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44913 | 0.44913 | 0.44913 | 0.0 | 83.45 Neigh | 0.027432 | 0.027432 | 0.027432 | 0.0 | 5.10 Comm | 0.016182 | 0.016182 | 0.016182 | 0.0 | 3.01 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.09 Other | | 0.04485 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 225479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225479 -409.70166 -409.70166 263.62581 -119.14238 16.019194 894.00062 -409.70166 0 225500 -409.70456 -409.70456 -8.4928474 -3.8007969 19.355731 -41.033476 -409.70456 0 225600 -409.70489 -409.70489 -3.2708304 13.496219 -9.7247496 -13.583961 -409.70489 0 225700 -409.70489 -409.70489 -0.039825239 -0.20099342 -0.00020183546 0.08171954 -409.70489 0 225800 -409.70489 -409.70489 0.046447267 0.078082742 0.1297525 -0.068493442 -409.70489 0 225900 -409.70489 -409.70489 -1.3267687e-05 -0.0001615005 0.00020073985 -7.9042403e-05 -409.70489 0 226000 -409.70489 -409.70489 2.9079048e-06 2.6470741e-06 2.2719132e-06 3.8047272e-06 -409.70489 0 226051 -409.70489 -409.70489 -5.9882365e-09 -4.1133642e-09 -1.0191222e-08 -3.6601237e-09 -409.70489 0 Loop time of 0.632413 on 1 procs for 572 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 = -409.701661941 -409.704892327 -409.704892327 Force two-norm initial, final = 0.808122 1.5057e-11 Force max component initial, final = 0.766292 8.73739e-12 Final line search alpha, max atom move = 1 8.73739e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51898 | 0.51898 | 0.51898 | 0.0 | 82.06 Neigh | 0.04179 | 0.04179 | 0.04179 | 0.0 | 6.61 Comm | 0.01892 | 0.01892 | 0.01892 | 0.0 | 2.99 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.09 Other | | 0.05201 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 82 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226051 -409.65399 -409.65399 213.29729 -90.200866 6.2739203 723.81882 -409.65399 0 226100 -409.65605 -409.65605 -20.956126 -9.2067748 71.885164 -125.54677 -409.65605 0 226200 -409.6561 -409.6561 2.894906 5.5693958 5.7895633 -2.674241 -409.6561 0 226300 -409.65611 -409.65611 0.40824453 2.1969457 -1.3062425 0.33403035 -409.65611 0 226400 -409.65611 -409.65611 0.28742788 -0.48187455 1.433323 -0.089164777 -409.65611 0 226499 -409.65611 -409.65611 0.007755357 0.022496155 -0.0071259115 0.0078958275 -409.65611 0 Loop time of 0.53958 on 1 procs for 448 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.653994462 -409.656106172 -409.656106172 Force two-norm initial, final = 0.653292 4.93578e-05 Force max component initial, final = 0.620572 1.92927e-05 Final line search alpha, max atom move = 1 1.92927e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44575 | 0.44575 | 0.44575 | 0.0 | 82.61 Neigh | 0.036488 | 0.036488 | 0.036488 | 0.0 | 6.76 Comm | 0.015321 | 0.015321 | 0.015321 | 0.0 | 2.84 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.09 Other | | 0.04148 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 226499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226499 -409.61759 -409.61759 164.1633 -52.42601 -2.6463355 547.56224 -409.61759 0 226500 -409.61766 -409.61766 -171.14684 -224.10253 -202.81671 -86.521273 -409.61766 0 226600 -409.6188 -409.6188 -2.326225 1.3034418 -12.659595 4.3774778 -409.6188 0 226700 -409.61881 -409.61881 -0.079631806 -0.23047264 -0.41486189 0.40643911 -409.61881 0 226800 -409.61881 -409.61881 -0.017463539 0.022802768 0.028101584 -0.10329497 -409.61881 0 226900 -409.61881 -409.61881 3.8872792e-05 0.0008147984 0.00069373593 -0.0013919159 -409.61881 0 226994 -409.61881 -409.61881 3.0960858e-08 1.8541493e-07 4.4589503e-08 -1.3712186e-07 -409.61881 0 Loop time of 0.502662 on 1 procs for 495 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 = -409.617593346 -409.61880753 -409.61880753 Force two-norm initial, final = 0.492766 2.04837e-10 Force max component initial, final = 0.469551 1.59031e-10 Final line search alpha, max atom move = 1 1.59031e-10 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41426 | 0.41426 | 0.41426 | 0.0 | 82.41 Neigh | 0.032071 | 0.032071 | 0.032071 | 0.0 | 6.38 Comm | 0.014815 | 0.014815 | 0.014815 | 0.0 | 2.95 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.09 Other | | 0.04096 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 226994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226994 -409.59265 -409.59265 115.68273 -16.692811 -6.1855617 369.92657 -409.59265 0 227000 -409.59305 -409.59305 10.737616 29.130196 18.52781 -15.445159 -409.59305 0 227100 -409.59321 -409.59321 6.7474776 2.6049294 10.156314 7.4811894 -409.59321 0 227200 -409.59321 -409.59321 0.42763649 0.51980263 0.32363261 0.43947423 -409.59321 0 227300 -409.59321 -409.59321 0.19191563 0.31045089 0.061933901 0.20336209 -409.59321 0 227400 -409.59321 -409.59321 0.023042896 -0.069322441 0.18869625 -0.05024512 -409.59321 0 227500 -409.59321 -409.59321 0.0056129204 -0.0058107748 0.037024941 -0.014375405 -409.59321 0 227522 -409.59321 -409.59321 0.027637563 0.048078071 0.037827855 -0.0029932375 -409.59321 0 Loop time of 0.881584 on 1 procs for 528 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.592650038 -409.593211732 -409.593211732 Force two-norm initial, final = 0.331947 5.27274e-05 Force max component initial, final = 0.317272 4.12399e-05 Final line search alpha, max atom move = 1 4.12399e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74464 | 0.74464 | 0.74464 | 0.0 | 84.47 Neigh | 0.016587 | 0.016587 | 0.016587 | 0.0 | 1.88 Comm | 0.030776 | 0.030776 | 0.030776 | 0.0 | 3.49 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.06 Other | | 0.08893 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227522 -409.58006 -409.58006 62.946793 4.7942409 -7.2161934 191.26233 -409.58006 0 227600 -409.58021 -409.58021 4.8592585 4.0371099 8.031478 2.5091876 -409.58021 0 227700 -409.58021 -409.58021 0.89422681 0.80974877 1.4158939 0.45703777 -409.58021 0 227800 -409.58021 -409.58021 0.092889272 0.087190948 0.042388946 0.14908792 -409.58021 0 227900 -409.58021 -409.58021 -0.024063356 -0.023128242 -0.024119314 -0.024942513 -409.58021 0 228000 -409.58021 -409.58021 -2.6835651e-07 4.9368456e-06 3.3407056e-06 -9.0826207e-06 -409.58021 0 228082 -409.58021 -409.58021 -1.5211838e-08 -1.3259184e-07 2.7155513e-07 -1.845988e-07 -409.58021 0 Loop time of 0.696483 on 1 procs for 560 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.580058534 -409.580213731 -409.580213731 Force two-norm initial, final = 0.17173 3.04928e-10 Force max component initial, final = 0.164056 2.32945e-10 Final line search alpha, max atom move = 1 2.32945e-10 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58087 | 0.58087 | 0.58087 | 0.0 | 83.40 Neigh | 0.012098 | 0.012098 | 0.012098 | 0.0 | 1.74 Comm | 0.016361 | 0.016361 | 0.016361 | 0.0 | 2.35 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.08 Other | | 0.08648 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228082 -409.5806 -409.5806 7.325321 16.344517 -8.57701 14.208456 -409.5806 0 228100 -409.5806 -409.5806 -11.338428 -7.4522515 -18.551867 -8.0111654 -409.5806 0 228200 -409.58061 -409.58061 0.47899834 0.19838922 0.42599863 0.81260716 -409.58061 0 228300 -409.58061 -409.58061 0.075801496 -0.026725172 0.21125 0.042879658 -409.58061 0 228400 -409.58061 -409.58061 0.0042437639 0.0026450976 0.00078359578 0.0093025985 -409.58061 0 228500 -409.58061 -409.58061 4.8520656e-05 6.7340769e-05 6.6227197e-05 1.1994e-05 -409.58061 0 228541 -409.58061 -409.58061 -4.1060649e-07 3.8243429e-07 -1.072633e-06 -5.4162081e-07 -409.58061 0 Loop time of 0.467002 on 1 procs for 459 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 = -409.580596246 -409.580606213 -409.580606213 Force two-norm initial, final = 0.0238136 1.09312e-09 Force max component initial, final = 0.0140204 9.20127e-10 Final line search alpha, max atom move = 1 9.20127e-10 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40901 | 0.40901 | 0.40901 | 0.0 | 87.58 Neigh | 0.0024288 | 0.0024288 | 0.0024288 | 0.0 | 0.52 Comm | 0.013073 | 0.013073 | 0.013073 | 0.0 | 2.80 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.10 Other | | 0.04193 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228541 -409.59405 -409.59405 -48.186158 23.657648 -9.056429 -159.15969 -409.59405 0 228600 -409.59418 -409.59418 -3.6946026 -2.2541732 0.3812639 -9.2108986 -409.59418 0 228700 -409.59418 -409.59418 -0.44295874 -1.1183582 -2.2799086 2.0693906 -409.59418 0 228800 -409.59418 -409.59418 1.1585125 1.2908712 1.8300341 0.35463202 -409.59418 0 228900 -409.59418 -409.59418 -0.12615355 -0.11955195 -0.11564194 -0.14326675 -409.59418 0 229000 -409.59418 -409.59418 -6.5868867e-05 0.0001042084 -0.00019935854 -0.00010245645 -409.59418 0 229100 -409.59418 -409.59418 -1.009768e-06 -9.0891023e-07 -1.5369441e-06 -5.8344963e-07 -409.59418 0 229168 -409.59418 -409.59418 2.2263236e-09 -5.6189828e-09 -7.8410149e-10 1.3082055e-08 -409.59418 0 Loop time of 0.82849 on 1 procs for 627 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.594051767 -409.594179665 -409.594179665 Force two-norm initial, final = 0.145896 1.37109e-11 Force max component initial, final = 0.136529 1.12221e-11 Final line search alpha, max atom move = 1 1.12221e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68478 | 0.68478 | 0.68478 | 0.0 | 82.65 Neigh | 0.01059 | 0.01059 | 0.01059 | 0.0 | 1.28 Comm | 0.049191 | 0.049191 | 0.049191 | 0.0 | 5.94 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.08 Other | | 0.08318 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229168 -409.6193 -409.6193 -100.82075 35.127361 -7.7801861 -329.80943 -409.6193 0 229200 -409.61978 -409.61978 5.9898972 5.3461833 7.1960115 5.4274967 -409.61978 0 229300 -409.6198 -409.6198 4.6576684 6.3239794 5.2823454 2.3666805 -409.6198 0 229400 -409.6198 -409.6198 1.0493265 2.8146585 -0.17918749 0.51250859 -409.6198 0 229500 -409.6198 -409.6198 0.73511617 0.80757461 -0.15340961 1.5511835 -409.6198 0 229600 -409.6198 -409.6198 0.046233485 0.051282305 0.27359045 -0.1861723 -409.6198 0 229700 -409.6198 -409.6198 -0.02863166 -0.078065461 -0.02732343 0.019493911 -409.6198 0 229800 -409.6198 -409.6198 0.00095565703 0.0010455433 0.0038814632 -0.0020600354 -409.6198 0 229900 -409.6198 -409.6198 -0.0010217864 -0.001005807 -0.0010164428 -0.0010431093 -409.6198 0 230000 -409.6198 -409.6198 -2.673058e-08 9.3183897e-08 -5.9983656e-08 -1.1339198e-07 -409.6198 0 230037 -409.6198 -409.6198 4.2815084e-10 -2.550427e-09 2.3645702e-09 1.4703092e-09 -409.6198 0 Loop time of 1.53222 on 1 procs for 869 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.619302481 -409.619799044 -409.619799044 Force two-norm initial, final = 0.298501 3.70868e-12 Force max component initial, final = 0.282901 2.1874e-12 Final line search alpha, max atom move = 1 2.1874e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2053 | 1.2053 | 1.2053 | 0.0 | 78.66 Neigh | 0.048244 | 0.048244 | 0.048244 | 0.0 | 3.15 Comm | 0.069978 | 0.069978 | 0.069978 | 0.0 | 4.57 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.05 Other | | 0.2077 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230037 -409.65536 -409.65536 -150.46296 59.157774 -8.0949123 -502.45175 -409.65536 0 230100 -409.65646 -409.65646 -5.2296858 -1.8698692 -10.18867 -3.6305185 -409.65646 0 230200 -409.65648 -409.65648 0.92346069 0.39975367 2.1635995 0.2070289 -409.65648 0 230300 -409.65648 -409.65648 0.41267399 0.33264855 0.11706624 0.78830719 -409.65648 0 230400 -409.65648 -409.65648 0.00067236977 -0.00085139171 -0.000893154 0.003761655 -409.65648 0 230500 -409.65648 -409.65648 1.1598454e-05 9.5517385e-06 1.3422323e-05 1.1821302e-05 -409.65648 0 230557 -409.65648 -409.65648 -5.8889035e-09 -5.0211586e-08 -1.1925982e-08 4.4470858e-08 -409.65648 0 Loop time of 0.591217 on 1 procs for 520 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.655363216 -409.656477208 -409.656477208 Force two-norm initial, final = 0.453657 9.36046e-11 Force max component initial, final = 0.430947 4.30572e-11 Final line search alpha, max atom move = 1 4.30572e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50786 | 0.50786 | 0.50786 | 0.0 | 85.90 Neigh | 0.023163 | 0.023163 | 0.023163 | 0.0 | 3.92 Comm | 0.015411 | 0.015411 | 0.015411 | 0.0 | 2.61 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.08 Other | | 0.0442 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 230557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230557 -409.70228 -409.70228 -204.32479 83.585124 -14.124839 -682.43465 -409.70228 0 230600 -409.70423 -409.70423 -6.5885817 -23.796915 19.306908 -15.275738 -409.70423 0 230700 -409.70429 -409.70429 2.6816853 4.7115135 0.36625702 2.9672853 -409.70429 0 230800 -409.70429 -409.70429 -0.11534869 -0.17820332 -0.49204616 0.32420341 -409.70429 0 230900 -409.70429 -409.70429 -0.063818423 0.15687089 -0.1544724 -0.19385375 -409.70429 0 231000 -409.70429 -409.70429 -0.00060368571 -0.010126169 -0.0073504055 0.015665517 -409.70429 0 231100 -409.70429 -409.70429 -0.00040133887 -0.00024425508 -0.00041698412 -0.00054277742 -409.70429 0 231200 -409.70429 -409.70429 3.1235596e-05 5.051902e-05 4.0749226e-05 2.4385416e-06 -409.70429 0 231300 -409.70429 -409.70429 -6.244067e-07 -7.1466061e-07 -8.1930538e-07 -3.3925411e-07 -409.70429 0 231400 -409.70429 -409.70429 -7.174763e-09 1.2001339e-09 -7.5949755e-09 -1.5129447e-08 -409.70429 0 231402 -409.70429 -409.70429 -5.3431597e-09 -1.2098925e-08 -6.1549313e-09 2.2243777e-09 -409.70429 0 Loop time of 0.933586 on 1 procs for 845 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.702278628 -409.704293556 -409.704293556 Force two-norm initial, final = 0.614797 1.40936e-11 Force max component initial, final = 0.585231 1.03726e-11 Final line search alpha, max atom move = 1 1.03726e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80858 | 0.80858 | 0.80858 | 0.0 | 86.61 Neigh | 0.025834 | 0.025834 | 0.025834 | 0.0 | 2.77 Comm | 0.024697 | 0.024697 | 0.024697 | 0.0 | 2.65 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.09 Other | | 0.0735 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 231402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231402 -409.76109 -409.76109 -262.67246 96.710537 -23.549033 -861.17889 -409.76109 0 231500 -409.76426 -409.76426 -22.604222 -30.799277 11.618438 -48.631827 -409.76426 0 231600 -409.76428 -409.76428 -7.5447886 -6.4968291 -10.846825 -5.2907116 -409.76428 0 231700 -409.76428 -409.76428 -0.183745 0.19654982 -0.42857904 -0.31920578 -409.76428 0 231800 -409.76428 -409.76428 -0.013371789 0.061320719 -0.10114087 -0.00029521572 -409.76428 0 231900 -409.76428 -409.76428 -0.004984729 0.021255931 -0.024698317 -0.011511801 -409.76428 0 232000 -409.76428 -409.76428 -0.00042946831 -0.00043357979 -0.00058878143 -0.00026604371 -409.76428 0 232100 -409.76428 -409.76428 -4.0005048e-05 -3.9160057e-05 -6.2693225e-05 -1.816186e-05 -409.76428 0 232200 -409.76428 -409.76428 6.5412538e-09 -3.5304399e-09 -8.444352e-09 3.1598553e-08 -409.76428 0 232285 -409.76428 -409.76428 -6.4169255e-09 1.4352011e-08 -2.0596744e-08 -1.3006043e-08 -409.76428 0 Loop time of 0.940487 on 1 procs for 883 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 = -409.76108585 -409.764276869 -409.764276869 Force two-norm initial, final = 0.773759 3.02903e-11 Force max component initial, final = 0.738366 1.7655e-11 Final line search alpha, max atom move = 1 1.7655e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80025 | 0.80025 | 0.80025 | 0.0 | 85.09 Neigh | 0.026954 | 0.026954 | 0.026954 | 0.0 | 2.87 Comm | 0.034096 | 0.034096 | 0.034096 | 0.0 | 3.63 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.09 Other | | 0.07814 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 232285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232285 -409.83272 -409.83272 -310.73838 108.64087 -27.985246 -1012.8708 -409.83272 0 232300 -409.83659 -409.83659 -17.78952 -32.503659 78.647711 -99.512613 -409.83659 0 232400 -409.83717 -409.83717 -15.715111 -20.646149 -21.994346 -4.5048391 -409.83717 0 232500 -409.83718 -409.83718 -0.62710828 -3.1872817 0.015919768 1.2900371 -409.83718 0 232600 -409.83718 -409.83718 -0.42549691 1.1587462 -1.4094243 -1.0258126 -409.83718 0 232700 -409.83718 -409.83718 0.098468212 0.12237389 0.017273302 0.15575745 -409.83718 0 232800 -409.83718 -409.83718 0.0020473509 0.0027828304 -0.0010047304 0.0043639529 -409.83718 0 232900 -409.83718 -409.83718 5.4255711e-06 6.2016477e-05 -2.1953961e-06 -4.3544367e-05 -409.83718 0 233000 -409.83718 -409.83718 1.3332809e-05 8.6042585e-06 1.787053e-05 1.3523637e-05 -409.83718 0 233100 -409.83718 -409.83718 -2.1732722e-08 -3.5435228e-08 -2.1054841e-08 -8.7080976e-09 -409.83718 0 233156 -409.83718 -409.83718 5.1878933e-10 2.4003859e-10 4.3050661e-09 -2.9887367e-09 -409.83718 0 Loop time of 1.03429 on 1 procs for 871 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.832719015 -409.837180863 -409.837180863 Force two-norm initial, final = 0.90939 5.16193e-12 Force max component initial, final = 0.868197 3.68907e-12 Final line search alpha, max atom move = 1 3.68907e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86582 | 0.86582 | 0.86582 | 0.0 | 83.71 Neigh | 0.037787 | 0.037787 | 0.037787 | 0.0 | 3.65 Comm | 0.03688 | 0.03688 | 0.03688 | 0.0 | 3.57 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.08 Other | | 0.09285 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 233156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233156 -409.91658 -409.91658 -338.21461 124.21612 -24.202791 -1114.6572 -409.91658 0 233200 -409.92197 -409.92197 35.495228 -0.89355805 59.164371 48.214871 -409.92197 0 233300 -409.92213 -409.92213 4.62463 4.4736564 4.3030386 5.0971948 -409.92213 0 233400 -409.92214 -409.92214 -0.049571515 -0.5574301 0.40540395 0.003311607 -409.92214 0 233500 -409.92214 -409.92214 -0.0055385588 0.14786826 -0.15156065 -0.01292328 -409.92214 0 233600 -409.92214 -409.92214 -0.00040305751 -0.0016984591 -0.00064778076 0.0011370673 -409.92214 0 233700 -409.92214 -409.92214 -0.00020490356 -0.00016798562 -0.00018253979 -0.00026418526 -409.92214 0 233800 -409.92214 -409.92214 3.1986632e-07 8.5714926e-06 -7.0874734e-07 -6.9031463e-06 -409.92214 0 233900 -409.92214 -409.92214 4.1865338e-08 6.0009929e-08 8.3601083e-09 5.7225978e-08 -409.92214 0 233934 -409.92214 -409.92214 1.2396414e-08 -1.6491967e-08 -4.6341354e-09 5.8315343e-08 -409.92214 0 Loop time of 0.744856 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 = -409.916581767 -409.922138013 -409.922138013 Force two-norm initial, final = 1.00234 5.49791e-11 Force max component initial, final = 0.955152 4.99789e-11 Final line search alpha, max atom move = 1 4.99789e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61951 | 0.61951 | 0.61951 | 0.0 | 83.17 Neigh | 0.040264 | 0.040264 | 0.040264 | 0.0 | 5.41 Comm | 0.022504 | 0.022504 | 0.022504 | 0.0 | 3.02 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.08 Other | | 0.06183 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233934 -410.01009 -410.01009 -351.60334 126.99601 -18.560978 -1163.245 -410.01009 0 234000 -410.01629 -410.01629 1.3145382 -11.843305 18.539884 -2.7529645 -410.01629 0 234100 -410.0164 -410.0164 0.65377161 0.51118221 0.43322354 1.0169091 -410.0164 0 234200 -410.0164 -410.0164 -0.25089396 0.52198087 -0.20584439 -1.0688184 -410.0164 0 234300 -410.0164 -410.0164 -0.50695665 -0.59748306 -0.39785516 -0.52553173 -410.0164 0 234400 -410.0164 -410.0164 -0.27793338 -0.086789757 -0.30894559 -0.43806481 -410.0164 0 234500 -410.0164 -410.0164 0.24364518 0.51947839 0.41750108 -0.20604395 -410.0164 0 234600 -410.0164 -410.0164 -0.051345732 -0.061216167 0.01820694 -0.11102797 -410.0164 0 234700 -410.0164 -410.0164 0.0028071872 0.0030167887 0.0036804978 0.0017242751 -410.0164 0 234800 -410.0164 -410.0164 4.8633974e-08 -5.3305862e-07 -8.6524819e-07 1.5442087e-06 -410.0164 0 234888 -410.0164 -410.0164 2.7411049e-10 4.5863442e-08 4.2271092e-08 -8.7312203e-08 -410.0164 0 Loop time of 1.00568 on 1 procs for 954 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 = -410.010088941 -410.016399962 -410.016399962 Force two-norm initial, final = 1.04819 1.02186e-10 Force max component initial, final = 0.996464 7.48083e-11 Final line search alpha, max atom move = 1 7.48083e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8453 | 0.8453 | 0.8453 | 0.0 | 84.05 Neigh | 0.043626 | 0.043626 | 0.043626 | 0.0 | 4.34 Comm | 0.02855 | 0.02855 | 0.02855 | 0.0 | 2.84 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.09 Other | | 0.08712 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 234888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234888 -410.10918 -410.10918 -359.66323 100.0457 -14.866692 -1164.1687 -410.10918 0 234900 -410.1147 -410.1147 -59.541389 -69.613525 -72.637876 -36.372765 -410.1147 0 235000 -410.11581 -410.11581 -0.67647226 -8.9737275 6.9119665 0.032344197 -410.11581 0 235100 -410.11582 -410.11582 -0.057016519 0.18147202 -0.70496074 0.35243917 -410.11582 0 235200 -410.11582 -410.11582 0.020383223 -0.011521798 0.064796189 0.0078752787 -410.11582 0 235300 -410.11582 -410.11582 -2.206117e-05 -2.0307097e-05 -2.2676302e-05 -2.3200111e-05 -410.11582 0 235383 -410.11582 -410.11582 1.0344865e-08 4.2666832e-08 1.0645832e-08 -2.227807e-08 -410.11582 0 Loop time of 0.513117 on 1 procs for 495 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.109182449 -410.115815448 -410.115815448 Force two-norm initial, final = 1.04979 4.80185e-11 Force max component initial, final = 0.996932 3.65178e-11 Final line search alpha, max atom move = 1 3.65178e-11 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41936 | 0.41936 | 0.41936 | 0.0 | 81.73 Neigh | 0.035213 | 0.035213 | 0.035213 | 0.0 | 6.86 Comm | 0.015877 | 0.015877 | 0.015877 | 0.0 | 3.09 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.09 Other | | 0.04211 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 235383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235383 -410.20858 -410.20858 -355.16078 52.257247 -4.0073147 -1113.7323 -410.20858 0 235400 -410.21415 -410.21415 21.823238 24.298136 12.431081 28.740499 -410.21415 0 235500 -410.21494 -410.21494 -3.43502 -6.0732876 -5.559256 1.3274837 -410.21494 0 235600 -410.21494 -410.21494 0.00064273398 0.0821619 0.028622057 -0.10885576 -410.21494 0 235700 -410.21494 -410.21494 0.025684883 -0.028800808 0.04075289 0.065102566 -410.21494 0 235800 -410.21494 -410.21494 -0.0002162644 -0.00022505982 -0.00020138388 -0.0002223495 -410.21494 0 235900 -410.21494 -410.21494 3.2601297e-07 3.3304315e-07 3.3591678e-07 3.0907899e-07 -410.21494 0 235986 -410.21494 -410.21494 8.274485e-09 4.0101689e-09 1.2971011e-08 7.8422753e-09 -410.21494 0 Loop time of 0.638179 on 1 procs for 603 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 = -410.208583432 -410.214939721 -410.214939721 Force two-norm initial, final = 1.00454 1.68805e-11 Force max component initial, final = 0.953437 1.11008e-11 Final line search alpha, max atom move = 1 1.11008e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52631 | 0.52631 | 0.52631 | 0.0 | 82.47 Neigh | 0.034809 | 0.034809 | 0.034809 | 0.0 | 5.45 Comm | 0.018855 | 0.018855 | 0.018855 | 0.0 | 2.95 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.09 Other | | 0.05751 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 235986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235986 -410.3016 -410.3016 -327.64753 -3.6926019 23.728328 -1002.9783 -410.3016 0 236000 -410.30628 -410.30628 -99.402001 -54.330916 -138.4994 -105.37569 -410.30628 0 236100 -410.30694 -410.30694 0.12415041 -5.6417527 -2.0703752 8.0845791 -410.30694 0 236200 -410.30695 -410.30695 -2.5296574 0.81226662 -7.3212202 -1.0800185 -410.30695 0 236300 -410.30695 -410.30695 -1.3265714 -3.6667011 0.47078732 -0.78380052 -410.30695 0 236400 -410.30696 -410.30696 -0.062400869 -0.083336316 -0.24127891 0.13741262 -410.30696 0 236500 -410.30696 -410.30696 -0.06848411 -0.095796454 -0.0307238 -0.078932076 -410.30696 0 236600 -410.30696 -410.30696 -0.0043739668 -0.00060032963 -0.00042162431 -0.012099947 -410.30696 0 236700 -410.30696 -410.30696 0.0071827875 0.0072933373 0.0081255662 0.006129459 -410.30696 0 236800 -410.30696 -410.30696 -3.8436427e-06 -3.9187826e-06 -3.6733162e-06 -3.9388293e-06 -410.30696 0 236900 -410.30696 -410.30696 -3.1607008e-09 7.9819512e-09 -1.7890383e-08 4.2632935e-10 -410.30696 0 236909 -410.30696 -410.30696 7.0643033e-10 2.569825e-09 -2.050144e-09 1.59961e-09 -410.30696 0 Loop time of 1.16786 on 1 procs for 923 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.301602194 -410.30695506 -410.30695506 Force two-norm initial, final = 0.905817 8.7074e-12 Force max component initial, final = 0.858364 2.40193e-12 Final line search alpha, max atom move = 1 2.40193e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.002 | 1.002 | 1.002 | 0.0 | 85.80 Neigh | 0.029678 | 0.029678 | 0.029678 | 0.0 | 2.54 Comm | 0.032203 | 0.032203 | 0.032203 | 0.0 | 2.76 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.08 Other | | 0.1027 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 236909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236909 -410.38051 -410.38051 -272.92122 -65.473842 69.300895 -822.59072 -410.38051 0 237000 -410.38422 -410.38422 -0.91343102 -0.11712929 -2.1567168 -0.46644695 -410.38422 0 237100 -410.38422 -410.38422 -0.69549072 -2.0559802 -0.61136729 0.58087531 -410.38422 0 237200 -410.38422 -410.38422 -0.6088115 -1.8589146 0.66081682 -0.62833674 -410.38422 0 237300 -410.38422 -410.38422 0.26970309 0.0096873571 0.68050879 0.11891313 -410.38422 0 237400 -410.38422 -410.38422 0.02076476 0.019882787 0.02700278 0.015408715 -410.38422 0 237500 -410.38422 -410.38422 0.00012368047 -0.00087012626 5.1837668e-05 0.00118933 -410.38422 0 237600 -410.38422 -410.38422 0.00012673048 -0.00037688145 2.3474938e-05 0.00073359794 -410.38422 0 237700 -410.38422 -410.38422 -2.3737336e-08 -2.194176e-08 -1.9625824e-08 -2.9644425e-08 -410.38422 0 237744 -410.38422 -410.38422 -7.2419415e-09 -6.2665744e-08 1.3745025e-08 2.7194894e-08 -410.38422 0 Loop time of 1.06394 on 1 procs for 835 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.3805112 -410.384223902 -410.384223902 Force two-norm initial, final = 0.748487 6.23948e-11 Force max component initial, final = 0.703795 5.35985e-11 Final line search alpha, max atom move = 1 5.35985e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92242 | 0.92242 | 0.92242 | 0.0 | 86.70 Neigh | 0.022679 | 0.022679 | 0.022679 | 0.0 | 2.13 Comm | 0.040717 | 0.040717 | 0.040717 | 0.0 | 3.83 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.08 Other | | 0.07707 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237744 -410.43787 -410.43787 -192.55361 -131.99508 127.28171 -572.94747 -410.43787 0 237800 -410.43971 -410.43971 -7.3242525 -18.434468 11.73174 -15.27003 -410.43971 0 237900 -410.43974 -410.43974 -0.23225072 -0.2456531 -0.048227537 -0.40287152 -410.43974 0 238000 -410.43975 -410.43975 0.34353162 -0.018870851 0.089952186 0.95951352 -410.43975 0 238100 -410.43975 -410.43975 -6.719942e-05 -0.00065221452 -0.0009216055 0.0013722218 -410.43975 0 238200 -410.43975 -410.43975 2.2818339e-08 -3.233979e-08 1.463545e-07 -4.5559697e-08 -410.43975 0 238292 -410.43975 -410.43975 2.4728807e-08 3.7605081e-08 2.9040694e-08 7.5406468e-09 -410.43975 0 Loop time of 0.619981 on 1 procs for 548 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.437869765 -410.439745806 -410.439745806 Force two-norm initial, final = 0.542844 4.20658e-11 Force max component initial, final = 0.490097 3.21624e-11 Final line search alpha, max atom move = 1 3.21624e-11 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50822 | 0.50822 | 0.50822 | 0.0 | 81.97 Neigh | 0.04048 | 0.04048 | 0.04048 | 0.0 | 6.53 Comm | 0.024067 | 0.024067 | 0.024067 | 0.0 | 3.88 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.08 Other | | 0.04658 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 238292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238292 -410.46863 -410.46863 -96.590974 -198.57257 187.76717 -278.96752 -410.46863 0 238300 -410.46902 -410.46902 36.449923 59.021315 -27.279613 77.608067 -410.46902 0 238400 -410.46914 -410.46914 -4.775175 -3.8439441 -8.1320106 -2.3495702 -410.46914 0 238500 -410.46915 -410.46915 1.3706273 -0.30376382 4.1219373 0.29370833 -410.46915 0 238600 -410.46915 -410.46915 -0.11573156 0.26389045 -0.86633795 0.25525281 -410.46915 0 238700 -410.46915 -410.46915 0.028394051 0.050437596 -0.088431703 0.12317626 -410.46915 0 238800 -410.46915 -410.46915 0.0023863384 0.0064784225 -0.00053905295 0.0012196456 -410.46915 0 238900 -410.46915 -410.46915 -2.1559627e-06 1.6874124e-06 -6.9834532e-06 -1.1718475e-06 -410.46915 0 239000 -410.46915 -410.46915 -3.2422452e-07 -2.8430063e-07 -3.2743647e-07 -3.6093646e-07 -410.46915 0 239068 -410.46915 -410.46915 -1.624337e-09 -1.5085958e-09 4.8790354e-10 -3.8523186e-09 -410.46915 0 Loop time of 0.853793 on 1 procs for 776 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.468626963 -410.469145941 -410.469145941 Force two-norm initial, final = 0.346162 7.67613e-12 Force max component initial, final = 0.238591 3.29496e-12 Final line search alpha, max atom move = 1 3.29496e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71449 | 0.71449 | 0.71449 | 0.0 | 83.68 Neigh | 0.038794 | 0.038794 | 0.038794 | 0.0 | 4.54 Comm | 0.030087 | 0.030087 | 0.030087 | 0.0 | 3.52 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.09 Other | | 0.0695 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239068 -410.47204 -410.47204 -3.0486565 -259.30784 238.77488 11.386994 -410.47204 0 239100 -410.47211 -410.47211 5.3127909 2.6483385 5.0784991 8.211535 -410.47211 0 239200 -410.47212 -410.47212 -0.22267522 -0.17174572 -0.31400681 -0.18227313 -410.47212 0 239300 -410.47212 -410.47212 -0.48767097 -0.59065365 -1.2384184 0.36605916 -410.47212 0 239400 -410.47212 -410.47212 -0.14656426 0.099537315 -0.17523166 -0.36399844 -410.47212 0 239500 -410.47212 -410.47212 0.017138227 0.014279158 0.023761517 0.013374006 -410.47212 0 239600 -410.47212 -410.47212 -3.2676525e-05 -3.407832e-05 -2.5432328e-05 -3.8518927e-05 -410.47212 0 239700 -410.47212 -410.47212 1.9665545e-06 -1.180984e-06 2.284782e-06 4.7958657e-06 -410.47212 0 239800 -410.47212 -410.47212 -4.8394734e-09 1.8474332e-08 -8.9939643e-09 -2.3998788e-08 -410.47212 0 239819 -410.47212 -410.47212 1.2188773e-09 6.912923e-10 1.240034e-09 1.7253057e-09 -410.47212 0 Loop time of 0.783262 on 1 procs for 751 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 = -410.472041944 -410.472116365 -410.472116365 Force two-norm initial, final = 0.302472 4.00806e-12 Force max component initial, final = 0.221761 1.47547e-12 Final line search alpha, max atom move = 1 1.47547e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6722 | 0.6722 | 0.6722 | 0.0 | 85.82 Neigh | 0.019474 | 0.019474 | 0.019474 | 0.0 | 2.49 Comm | 0.021484 | 0.021484 | 0.021484 | 0.0 | 2.74 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.09 Other | | 0.0692 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19754 ave 19754 max 19754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19754 Ave neighs/atom = 170.293 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239819 -410.45186 -410.45186 70.129652 -309.15901 270.43562 249.11235 -410.45186 0 239900 -410.45225 -410.45225 -1.0827464 0.3159075 -1.2945015 -2.2696453 -410.45225 0 240000 -410.45225 -410.45225 -0.34477848 0.57398175 -0.2738404 -1.3344768 -410.45225 0 240100 -410.45225 -410.45225 -0.04113882 -0.024084933 -0.15447831 0.055146784 -410.45225 0 240200 -410.45225 -410.45225 -0.0070462 -0.0074405637 -0.0061974119 -0.0075006245 -410.45225 0 240300 -410.45225 -410.45225 -3.3074949e-07 1.8461068e-05 -8.68023e-06 -1.0773087e-05 -410.45225 0 240390 -410.45225 -410.45225 4.548076e-10 -1.2323131e-09 4.1268983e-09 -1.5301624e-09 -410.45225 0 Loop time of 0.611371 on 1 procs for 571 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.451861332 -410.452247972 -410.452247972 Force two-norm initial, final = 0.417426 5.03954e-12 Force max component initial, final = 0.264393 3.52876e-12 Final line search alpha, max atom move = 1 3.52876e-12 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52319 | 0.52319 | 0.52319 | 0.0 | 85.58 Neigh | 0.0091629 | 0.0091629 | 0.0091629 | 0.0 | 1.50 Comm | 0.028418 | 0.028418 | 0.028418 | 0.0 | 4.65 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.08 Other | | 0.04999 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19770 ave 19770 max 19770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19770 Ave neighs/atom = 170.431 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 : 240390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240390 -410.41043 -410.41043 126.1075 19.757168 -58.247113 416.81244 -410.41043 0 240400 -410.41123 -410.41123 -13.64307 48.865193 -16.554713 -73.23969 -410.41123 0 240500 -410.41138 -410.41138 -0.93072621 -0.48352213 0.0069070544 -2.3155636 -410.41138 0 240600 -410.41138 -410.41138 -1.3762724 -0.79520055 -2.2920661 -1.0415506 -410.41138 0 240700 -410.41138 -410.41138 -0.43396196 -0.71098831 -0.54847985 -0.042417727 -410.41138 0 240800 -410.41138 -410.41138 -0.17252972 -0.099946576 -0.29279474 -0.12484784 -410.41138 0 240900 -410.41138 -410.41138 -0.047459202 -0.036785533 -0.069742268 -0.035849805 -410.41138 0 241000 -410.41138 -410.41138 -0.089257895 -0.12597784 -0.069374398 -0.072421451 -410.41138 0 241100 -410.41138 -410.41138 0.0086233218 -0.02919682 -0.013019301 0.068086086 -410.41138 0 241200 -410.41138 -410.41138 -3.3366277e-08 -3.0393869e-06 -2.0649039e-06 5.0041919e-06 -410.41138 0 241300 -410.41138 -410.41138 4.5518275e-09 1.7065307e-09 4.9663284e-09 6.9826233e-09 -410.41138 0 241372 -410.41138 -410.41138 -6.1194457e-10 6.8060926e-09 -3.1062825e-09 -5.5356438e-09 -410.41138 0 Loop time of 1.12622 on 1 procs for 982 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.410425568 -410.411376753 -410.411376753 Force two-norm initial, final = 0.383155 8.2462e-12 Force max component initial, final = 0.356476 5.82153e-12 Final line search alpha, max atom move = 1 5.82153e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98782 | 0.98782 | 0.98782 | 0.0 | 87.71 Neigh | 0.021334 | 0.021334 | 0.021334 | 0.0 | 1.89 Comm | 0.031477 | 0.031477 | 0.031477 | 0.0 | 2.79 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.09 Other | | 0.08445 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241372 -410.367 -410.367 135.66884 -326.27383 246.17669 487.10367 -410.367 0 241400 -410.36822 -410.36822 -41.617838 -79.276013 -28.845837 -16.731665 -410.36822 0 241500 -410.36827 -410.36827 1.9579662 2.587034 -0.13116064 3.4180252 -410.36827 0 241600 -410.36827 -410.36827 2.0441311 0.90733695 4.3203761 0.90468038 -410.36827 0 241700 -410.36827 -410.36827 0.26560746 0.11860196 0.57817047 0.10004996 -410.36827 0 241800 -410.36827 -410.36827 0.10703894 0.0043924687 0.12928512 0.18743925 -410.36827 0 241900 -410.36827 -410.36827 0.030734077 0.046446599 -0.013382429 0.059138061 -410.36827 0 242000 -410.36827 -410.36827 0.015365035 0.020544377 0.016274299 0.0092764273 -410.36827 0 242100 -410.36827 -410.36827 1.7821958e-06 0.0001743835 0.00011891434 -0.00028795125 -410.36827 0 242200 -410.36827 -410.36827 -1.8067178e-08 -2.8761091e-08 2.3425575e-08 -4.8866018e-08 -410.36827 0 242215 -410.36827 -410.36827 -2.3519801e-07 -2.6669677e-07 -2.0507816e-07 -2.338191e-07 -410.36827 0 Loop time of 1.53415 on 1 procs for 843 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.366997591 -410.368274684 -410.368274684 Force two-norm initial, final = 0.563576 3.55275e-10 Force max component initial, final = 0.41663 2.28202e-10 Final line search alpha, max atom move = 1 2.28202e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3349 | 1.3349 | 1.3349 | 0.0 | 87.01 Neigh | 0.068666 | 0.068666 | 0.068666 | 0.0 | 4.48 Comm | 0.049994 | 0.049994 | 0.049994 | 0.0 | 3.26 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.06 Other | | 0.07951 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19738 ave 19738 max 19738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19738 Ave neighs/atom = 170.155 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 : 242215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242215 -410.31511 -410.31511 162.87866 -321.93715 240.21305 570.36009 -410.31511 0 242300 -410.3168 -410.3168 4.0798471 3.2116683 2.6660215 6.3618514 -410.3168 0 242400 -410.3168 -410.3168 0.35443724 0.51481956 0.68252722 -0.13403507 -410.3168 0 242500 -410.3168 -410.3168 0.34206324 0.22727392 0.20883763 0.59007816 -410.3168 0 242600 -410.3168 -410.3168 0.017876001 0.021482719 -0.12762108 0.15976636 -410.3168 0 242700 -410.3168 -410.3168 0.0003018209 -0.0047968468 0.0014285759 0.0042737336 -410.3168 0 242800 -410.3168 -410.3168 0.00025937801 0.00037323149 0.00031589955 8.9003005e-05 -410.3168 0 242855 -410.3168 -410.3168 -3.3247447e-07 -1.6488267e-06 1.0097242e-06 -3.5832095e-07 -410.3168 0 Loop time of 0.780766 on 1 procs for 640 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.315114091 -410.316801385 -410.316801385 Force two-norm initial, final = 0.621218 3.62264e-09 Force max component initial, final = 0.487888 1.41098e-09 Final line search alpha, max atom move = 1 1.41098e-09 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67098 | 0.67098 | 0.67098 | 0.0 | 85.94 Neigh | 0.01998 | 0.01998 | 0.01998 | 0.0 | 2.56 Comm | 0.034905 | 0.034905 | 0.034905 | 0.0 | 4.47 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.08 Other | | 0.0542 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 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 : 242855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242855 -410.26153 -410.26153 183.396 -274.54816 221.15448 603.58167 -410.26153 0 242900 -410.26327 -410.26327 6.5879094 6.2786769 3.2782786 10.206773 -410.26327 0 243000 -410.26332 -410.26332 0.5698805 0.96591316 0.46808525 0.27564309 -410.26332 0 243100 -410.26332 -410.26332 0.16883879 -0.020480224 -0.23437463 0.76137122 -410.26332 0 243200 -410.26332 -410.26332 0.028449724 -0.041127493 0.045585573 0.080891093 -410.26332 0 243300 -410.26332 -410.26332 -0.0011992191 -0.0012684648 -0.0013772104 -0.00095198219 -410.26332 0 243400 -410.26332 -410.26332 5.0251665e-06 1.0404848e-06 8.017983e-06 6.0170318e-06 -410.26332 0 243500 -410.26332 -410.26332 2.2989187e-08 5.8118804e-09 8.2378024e-08 -1.9222342e-08 -410.26332 0 243532 -410.26332 -410.26332 3.8974971e-09 3.3336841e-09 3.6732419e-09 4.6855654e-09 -410.26332 0 Loop time of 0.691551 on 1 procs for 677 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 = -410.261531354 -410.263321367 -410.263321367 Force two-norm initial, final = 0.624035 7.53355e-12 Force max component initial, final = 0.516366 4.00801e-12 Final line search alpha, max atom move = 1 4.00801e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59225 | 0.59225 | 0.59225 | 0.0 | 85.64 Neigh | 0.020878 | 0.020878 | 0.020878 | 0.0 | 3.02 Comm | 0.019644 | 0.019644 | 0.019644 | 0.0 | 2.84 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.09 Other | | 0.05801 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243532 -410.21155 -410.21155 200.59984 -184.19806 192.89143 593.10616 -410.21155 0 243600 -410.21314 -410.21314 6.2251566 -1.5522838 7.3913142 12.836439 -410.21314 0 243700 -410.21317 -410.21317 -2.1822785 2.9235644 0.12332595 -9.5937257 -410.21317 0 243800 -410.21317 -410.21317 -0.21341459 0.17116278 -0.93626294 0.12485639 -410.21317 0 243900 -410.21317 -410.21317 -0.02464897 -0.016462285 -0.033306388 -0.024178237 -410.21317 0 244000 -410.21317 -410.21317 -3.6031552e-05 1.3681374e-05 -8.3991443e-05 -3.7784587e-05 -410.21317 0 244100 -410.21317 -410.21317 -1.2019309e-06 -8.9174352e-07 -1.4808392e-06 -1.2332099e-06 -410.21317 0 244134 -410.21317 -410.21317 -8.7714517e-08 -1.1901079e-07 -5.195167e-08 -9.2181095e-08 -410.21317 0 Loop time of 0.639395 on 1 procs for 602 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 = -410.211551664 -410.213174647 -410.213174647 Force two-norm initial, final = 0.581477 1.48313e-10 Force max component initial, final = 0.507472 1.0186e-10 Final line search alpha, max atom move = 1 1.0186e-10 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53911 | 0.53911 | 0.53911 | 0.0 | 84.32 Neigh | 0.028683 | 0.028683 | 0.028683 | 0.0 | 4.49 Comm | 0.018059 | 0.018059 | 0.018059 | 0.0 | 2.82 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.08 Other | | 0.05287 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 244134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244134 -410.16909 -410.16909 207.67562 -75.703302 159.09198 539.63818 -410.16909 0 244200 -410.17034 -410.17034 1.3601972 13.296468 -28.082815 18.866939 -410.17034 0 244300 -410.17036 -410.17036 0.34054303 0.40018619 0.51081326 0.11062964 -410.17036 0 244400 -410.17036 -410.17036 0.003112581 0.25428726 -0.42179574 0.17684622 -410.17036 0 244500 -410.17036 -410.17036 -0.022364929 -0.10811777 -0.12589819 0.16692118 -410.17036 0 244600 -410.17036 -410.17036 -1.0462184e-05 -4.8374084e-05 4.0916487e-05 -2.3928956e-05 -410.17036 0 244700 -410.17036 -410.17036 -2.557446e-08 7.4938457e-07 -7.1180865e-07 -1.1429931e-07 -410.17036 0 244791 -410.17036 -410.17036 -8.7109681e-09 -1.9366621e-08 -5.5517263e-09 -1.2145567e-09 -410.17036 0 Loop time of 0.658047 on 1 procs for 657 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.169091132 -410.170356098 -410.170356098 Force two-norm initial, final = 0.507599 2.09363e-11 Force max component initial, final = 0.461793 1.65769e-11 Final line search alpha, max atom move = 1 1.65769e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55761 | 0.55761 | 0.55761 | 0.0 | 84.74 Neigh | 0.025022 | 0.025022 | 0.025022 | 0.0 | 3.80 Comm | 0.01888 | 0.01888 | 0.01888 | 0.0 | 2.87 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.03 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.10 Other | | 0.05563 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 53 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 : 244791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244791 -410.13668 -410.13668 193.44266 13.674054 121.32074 445.33319 -410.13668 0 244800 -410.13731 -410.13731 -119.46932 -185.48347 74.562655 -247.48714 -410.13731 0 244900 -410.13749 -410.13749 0.96107988 1.8813707 -0.54585657 1.5477255 -410.13749 0 245000 -410.1375 -410.1375 -1.4483137 -1.3554315 -1.4214936 -1.568016 -410.1375 0 245100 -410.1375 -410.1375 -0.0015117279 -0.00512345 -0.0032731997 0.0038614662 -410.1375 0 245200 -410.1375 -410.1375 4.5075922e-06 7.4350164e-05 0.00054047533 -0.00060130271 -410.1375 0 245296 -410.1375 -410.1375 6.0619283e-08 6.1695281e-08 2.2192358e-08 9.7970211e-08 -410.1375 0 Loop time of 0.499287 on 1 procs for 505 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 = -410.136682431 -410.13749534 -410.13749534 Force two-norm initial, final = 0.411798 1.10037e-10 Force max component initial, final = 0.381152 8.38491e-11 Final line search alpha, max atom move = 1 8.38491e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42702 | 0.42702 | 0.42702 | 0.0 | 85.53 Neigh | 0.016374 | 0.016374 | 0.016374 | 0.0 | 3.28 Comm | 0.014012 | 0.014012 | 0.014012 | 0.0 | 2.81 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.09 Other | | 0.04134 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 245296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245296 -410.11568 -410.11568 148.12607 48.776837 78.61199 316.98939 -410.11568 0 245300 -410.11586 -410.11586 -124.14894 -254.50229 -336.14416 218.19962 -410.11586 0 245400 -410.11606 -410.11606 3.2154993 1.0085962 10.319113 -1.6812114 -410.11606 0 245500 -410.11606 -410.11606 1.1765964 2.078255 2.110719 -0.65918476 -410.11606 0 245600 -410.11606 -410.11606 0.10059458 0.16918161 -0.043081545 0.17568367 -410.11606 0 245700 -410.11606 -410.11606 0.084971781 0.075626734 0.0044991103 0.1747895 -410.11606 0 245800 -410.11606 -410.11606 0.00024159642 -0.0011752057 0.0016080036 0.00029199137 -410.11606 0 245900 -410.11606 -410.11606 1.1644677e-05 1.2853237e-05 1.3349152e-05 8.7316421e-06 -410.11606 0 245986 -410.11606 -410.11606 3.2793939e-08 -2.8680778e-07 3.0070825e-07 8.4481353e-08 -410.11606 0 Loop time of 0.967751 on 1 procs for 690 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.115681475 -410.116059328 -410.116059328 Force two-norm initial, final = 0.292709 8.15685e-10 Force max component initial, final = 0.271345 2.65881e-10 Final line search alpha, max atom move = 1 2.65881e-10 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82523 | 0.82523 | 0.82523 | 0.0 | 85.27 Neigh | 0.020022 | 0.020022 | 0.020022 | 0.0 | 2.07 Comm | 0.039716 | 0.039716 | 0.039716 | 0.0 | 4.10 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.08 Other | | 0.08185 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245986 -410.10656 -410.10656 79.53812 36.766894 32.24531 169.60216 -410.10656 0 246000 -410.10663 -410.10663 -50.94189 -68.235005 -17.697918 -66.892748 -410.10663 0 246100 -410.10664 -410.10664 3.097531 0.47586304 7.3812746 1.4354555 -410.10664 0 246200 -410.10665 -410.10665 1.2472462 3.6431835 -0.11698608 0.21554116 -410.10665 0 246300 -410.10665 -410.10665 1.1301584 0.51592642 0.2541572 2.6203916 -410.10665 0 246400 -410.10665 -410.10665 -0.050731345 -0.22437708 0.023106888 0.049076163 -410.10665 0 246485 -410.10665 -410.10665 0.0007853282 -0.00029513829 0.0038259442 -0.0011748214 -410.10665 0 Loop time of 0.552383 on 1 procs for 499 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 = -410.10655861 -410.106645845 -410.106645845 Force two-norm initial, final = 0.15464 7.66899e-06 Force max component initial, final = 0.145197 3.27566e-06 Final line search alpha, max atom move = 1 3.27566e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47628 | 0.47628 | 0.47628 | 0.0 | 86.22 Neigh | 0.013025 | 0.013025 | 0.013025 | 0.0 | 2.36 Comm | 0.015738 | 0.015738 | 0.015738 | 0.0 | 2.85 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.09 Other | | 0.04669 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246485 -410.10923 -410.10923 3.3238716 7.8369111 -14.042874 16.177578 -410.10923 0 246500 -410.10925 -410.10925 5.8317427 1.491597 14.447824 1.5558073 -410.10925 0 246600 -410.10925 -410.10925 0.88076864 1.596082 1.0867917 -0.04056781 -410.10925 0 246700 -410.10925 -410.10925 0.25978625 -0.74659423 1.520714 0.0052389795 -410.10925 0 246800 -410.10925 -410.10925 0.0078124014 -0.34325314 0.46655031 -0.09985997 -410.10925 0 246900 -410.10925 -410.10925 -0.00088666229 0.008014 -0.0068582987 -0.0038156881 -410.10925 0 247000 -410.10925 -410.10925 -1.9276115e-06 1.6936251e-06 -4.7460246e-06 -2.7304349e-06 -410.10925 0 247100 -410.10925 -410.10925 3.4384539e-09 -9.8991892e-09 1.8617199e-08 1.5973518e-09 -410.10925 0 247120 -410.10925 -410.10925 -7.2235459e-10 5.415846e-09 3.0563401e-09 -1.063925e-08 -410.10925 0 Loop time of 0.803404 on 1 procs for 635 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.109228034 -410.109248341 -410.109248341 Force two-norm initial, final = 0.0291978 1.09325e-11 Force max component initial, final = 0.0138505 9.10876e-12 Final line search alpha, max atom move = 1 9.10876e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70612 | 0.70612 | 0.70612 | 0.0 | 87.89 Neigh | 0.0046992 | 0.0046992 | 0.0046992 | 0.0 | 0.58 Comm | 0.018828 | 0.018828 | 0.018828 | 0.0 | 2.34 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.09 Other | | 0.07292 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247120 -410.12328 -410.12328 -69.260447 -14.164007 -57.305229 -136.31211 -410.12328 0 247200 -410.12347 -410.12347 0.62549175 -0.30340063 -2.1268421 4.306718 -410.12347 0 247300 -410.12347 -410.12347 0.37880684 1.022941 -0.7798851 0.89336466 -410.12347 0 247400 -410.12347 -410.12347 0.51080833 -0.30476401 1.2935695 0.54361952 -410.12347 0 247500 -410.12347 -410.12347 -0.0021077355 0.033905487 0.0083679181 -0.048596611 -410.12347 0 247580 -410.12347 -410.12347 0.011707386 0.0043636286 0.01451347 0.01624506 -410.12347 0 Loop time of 0.654912 on 1 procs for 460 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.123281166 -410.123469049 -410.123469049 Force two-norm initial, final = 0.141406 2.00859e-05 Force max component initial, final = 0.116704 1.39081e-05 Final line search alpha, max atom move = 1 1.39081e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58921 | 0.58921 | 0.58921 | 0.0 | 89.97 Neigh | 0.0086346 | 0.0086346 | 0.0086346 | 0.0 | 1.32 Comm | 0.013603 | 0.013603 | 0.013603 | 0.0 | 2.08 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.07 Other | | 0.04292 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 247580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247580 -410.14801 -410.14801 -123.91406 2.4021518 -95.311525 -278.83282 -410.14801 0 247600 -410.14851 -410.14851 -4.2176663 -19.635183 12.379232 -5.3970472 -410.14851 0 247700 -410.14855 -410.14855 -0.22091248 -0.29459462 0.093440901 -0.46158373 -410.14855 0 247800 -410.14855 -410.14855 0.49335164 0.35473263 0.49206784 0.63325444 -410.14855 0 247900 -410.14855 -410.14855 0.00088517545 0.0013831063 0.00088020977 0.00039221032 -410.14855 0 247984 -410.14855 -410.14855 -5.7783597e-08 1.5856369e-06 -1.4626445e-06 -2.9634317e-07 -410.14855 0 Loop time of 0.458627 on 1 procs for 404 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.14801428 -410.148554325 -410.148554325 Force two-norm initial, final = 0.27113 8.0744e-09 Force max component initial, final = 0.238711 1.80314e-09 Final line search alpha, max atom move = 1 1.80314e-09 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38802 | 0.38802 | 0.38802 | 0.0 | 84.61 Neigh | 0.016801 | 0.016801 | 0.016801 | 0.0 | 3.66 Comm | 0.013181 | 0.013181 | 0.013181 | 0.0 | 2.87 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.11 Other | | 0.04004 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 31 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 : 247984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247984 -410.18233 -410.18233 -154.42015 66.488585 -128.3731 -401.37594 -410.18233 0 248000 -410.1832 -410.1832 4.1149896 -113.39709 1.0016044 124.74045 -410.1832 0 248100 -410.18331 -410.18331 -2.0136383 -4.9027742 -4.9095253 3.7713844 -410.18331 0 248200 -410.18331 -410.18331 -0.21957518 0.10062116 -0.42309153 -0.33625518 -410.18331 0 248300 -410.18332 -410.18332 -0.15443824 -0.07187968 -0.17591978 -0.21551527 -410.18332 0 248400 -410.18332 -410.18332 -0.01648921 0.012066306 -0.027389045 -0.034144889 -410.18332 0 248500 -410.18332 -410.18332 0.0083420806 0.019879651 0.015755834 -0.010609243 -410.18332 0 248600 -410.18332 -410.18332 0.00019401895 0.0010867222 0.00099362575 -0.0014982911 -410.18332 0 248700 -410.18332 -410.18332 -9.5514894e-06 -1.4043615e-05 -5.7962906e-06 -8.8145621e-06 -410.18332 0 248800 -410.18332 -410.18332 -2.2332774e-09 -9.7191454e-09 2.3472643e-08 -2.045333e-08 -410.18332 0 248841 -410.18332 -410.18332 1.5627124e-08 2.6703025e-08 1.434735e-08 5.830996e-09 -410.18332 0 Loop time of 1.13675 on 1 procs for 857 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.182331657 -410.183315083 -410.183315083 Force two-norm initial, final = 0.387401 2.91617e-11 Force max component initial, final = 0.343585 2.28537e-11 Final line search alpha, max atom move = 1 2.28537e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97193 | 0.97193 | 0.97193 | 0.0 | 85.50 Neigh | 0.029586 | 0.029586 | 0.029586 | 0.0 | 2.60 Comm | 0.026745 | 0.026745 | 0.026745 | 0.0 | 2.35 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.08 Other | | 0.1074 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 248841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248841 -410.22447 -410.22447 -169.39231 147.4502 -158.89846 -496.72866 -410.22447 0 248900 -410.22583 -410.22583 6.4232049 -46.867355 94.671875 -28.534905 -410.22583 0 249000 -410.22589 -410.22589 0.29665012 2.9113451 -3.0821507 1.060756 -410.22589 0 249100 -410.22589 -410.22589 0.1269777 0.05798629 0.13840404 0.18454278 -410.22589 0 249200 -410.22589 -410.22589 0.029704611 0.037401359 0.041636966 0.010075507 -410.22589 0 249300 -410.22589 -410.22589 1.8839171e-06 1.4927718e-06 9.3625993e-07 3.2227195e-06 -410.22589 0 249360 -410.22589 -410.22589 -4.0907143e-10 7.1111259e-09 -2.0664711e-09 -6.2718691e-09 -410.22589 0 Loop time of 0.697482 on 1 procs for 519 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.224467582 -410.225887424 -410.225887424 Force two-norm initial, final = 0.487763 1.59894e-11 Force max component initial, final = 0.425153 6.0847e-12 Final line search alpha, max atom move = 1 6.0847e-12 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57415 | 0.57415 | 0.57415 | 0.0 | 82.32 Neigh | 0.029975 | 0.029975 | 0.029975 | 0.0 | 4.30 Comm | 0.017434 | 0.017434 | 0.017434 | 0.0 | 2.50 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.08 Other | | 0.07526 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 249360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249360 -410.27164 -410.27164 -175.06693 216.94253 -187.25716 -554.88616 -410.27164 0 249400 -410.27331 -410.27331 5.7442776 9.7829325 27.314662 -19.864761 -410.27331 0 249500 -410.27337 -410.27337 1.1784952 1.2551339 0.88349147 1.3968603 -410.27337 0 249600 -410.27337 -410.27337 -0.026458173 -0.020536785 -0.039013852 -0.019823883 -410.27337 0 249700 -410.27337 -410.27337 -0.014637175 -0.017849328 -0.0077423422 -0.018319856 -410.27337 0 249800 -410.27337 -410.27337 3.1504267e-06 5.4011038e-06 -1.1557826e-05 1.5608003e-05 -410.27337 0 249810 -410.27337 -410.27337 1.5897431e-07 1.5394088e-06 5.1069472e-06 -6.1694331e-06 -410.27337 0 Loop time of 0.675126 on 1 procs for 450 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.2716433 -410.273368346 -410.273368346 Force two-norm initial, final = 0.5585 8.34802e-09 Force max component initial, final = 0.474859 5.28031e-09 Final line search alpha, max atom move = 1 5.28031e-09 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54265 | 0.54265 | 0.54265 | 0.0 | 80.38 Neigh | 0.05328 | 0.05328 | 0.05328 | 0.0 | 7.89 Comm | 0.015909 | 0.015909 | 0.015909 | 0.0 | 2.36 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.01 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.08 Other | | 0.06262 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 249810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249810 -410.31967 -410.31967 -170.30455 260.47125 -210.66919 -560.71571 -410.31967 0 249900 -410.32141 -410.32141 4.4590694 4.8089539 4.642701 3.9255534 -410.32141 0 250000 -410.32142 -410.32142 -0.18985835 -0.45160968 0.0041911058 -0.12215648 -410.32142 0 250100 -410.32142 -410.32142 -0.011928091 -0.082048232 0.043501775 0.0027621841 -410.32142 0 250187 -410.32142 -410.32142 0.0057529175 0.0055197901 0.0064375351 0.0053014272 -410.32142 0 Loop time of 0.441009 on 1 procs for 377 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.31967054 -410.321415228 -410.321415228 Force two-norm initial, final = 0.581291 8.56277e-06 Force max component initial, final = 0.479772 5.50802e-06 Final line search alpha, max atom move = 1 5.50802e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3674 | 0.3674 | 0.3674 | 0.0 | 83.31 Neigh | 0.023666 | 0.023666 | 0.023666 | 0.0 | 5.37 Comm | 0.012716 | 0.012716 | 0.012716 | 0.0 | 2.88 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.01 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.09 Other | | 0.03675 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 250187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250187 -410.3627 -410.3627 -144.71341 283.16183 -224.32195 -492.9801 -410.3627 0 250200 -410.36383 -410.36383 -23.429905 -40.920911 22.720902 -52.089705 -410.36383 0 250300 -410.36406 -410.36406 -2.3017276 -1.5588246 -5.5285952 0.18223709 -410.36406 0 250400 -410.36406 -410.36406 -0.47872327 0.4913225 -1.2926524 -0.63483989 -410.36406 0 250500 -410.36406 -410.36406 -0.097395361 -0.30743391 -0.084679784 0.099927614 -410.36406 0 250600 -410.36406 -410.36406 -0.015542792 -0.05234454 -0.085330374 0.091046537 -410.36406 0 250689 -410.36406 -410.36406 0.00031126848 -0.010452398 0.0045050275 0.0068811761 -410.36406 0 Loop time of 0.743314 on 1 procs for 502 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.36270419 -410.364064717 -410.364064717 Force two-norm initial, final = 0.541019 1.1451e-05 Force max component initial, final = 0.42175 8.9384e-06 Final line search alpha, max atom move = 1 8.9384e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65321 | 0.65321 | 0.65321 | 0.0 | 87.88 Neigh | 0.027812 | 0.027812 | 0.027812 | 0.0 | 3.74 Comm | 0.015953 | 0.015953 | 0.015953 | 0.0 | 2.15 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.07 Other | | 0.04571 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250689 -410.39351 -410.39351 -90.353655 288.14064 -222.66253 -336.53908 -410.39351 0 250700 -410.39408 -410.39408 -38.842794 -15.806779 -39.03992 -61.681683 -410.39408 0 250800 -410.39419 -410.39419 -1.1894694 -3.9778822 -0.87577377 1.2852476 -410.39419 0 250900 -410.39419 -410.39419 0.17467021 0.13479482 0.050310676 0.33890513 -410.39419 0 251000 -410.39419 -410.39419 0.40238898 -0.27580157 0.65288198 0.83008653 -410.39419 0 251100 -410.39419 -410.39419 0.28943002 0.31245214 0.37227108 0.18356683 -410.39419 0 251200 -410.39419 -410.39419 0.021062013 0.040000678 0.01454589 0.0086394723 -410.39419 0 251300 -410.39419 -410.39419 0.0010426244 0.0013090893 0.00095146583 0.00086731809 -410.39419 0 251400 -410.39419 -410.39419 -0.0014582639 -0.0020938203 -0.0019228786 -0.00035809279 -410.39419 0 251499 -410.39419 -410.39419 2.5440521e-08 3.0522389e-08 2.1862253e-08 2.3936919e-08 -410.39419 0 Loop time of 0.995518 on 1 procs for 810 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.393514701 -410.394190246 -410.394190246 Force two-norm initial, final = 0.434828 5.58225e-11 Force max component initial, final = 0.287875 2.60993e-11 Final line search alpha, max atom move = 1 2.60993e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87005 | 0.87005 | 0.87005 | 0.0 | 87.40 Neigh | 0.031023 | 0.031023 | 0.031023 | 0.0 | 3.12 Comm | 0.023085 | 0.023085 | 0.023085 | 0.0 | 2.32 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.08 Other | | 0.07037 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 251499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251499 -410.40466 -410.40466 -7.5773832 273.14599 -200.88335 -94.994796 -410.40466 0 251500 -410.4047 -410.4047 17.299875 13.970699 -0.17063493 38.099559 -410.4047 0 251600 -410.40478 -410.40478 -1.7422865 -1.2519276 0.10816465 -4.0830964 -410.40478 0 251700 -410.40478 -410.40478 1.04215 0.47159417 1.4629869 1.191869 -410.40478 0 251800 -410.40478 -410.40478 -0.16678916 0.43802454 -0.39767632 -0.54071569 -410.40478 0 251900 -410.40478 -410.40478 0.14961486 -0.065159459 0.58255068 -0.068546657 -410.40478 0 252000 -410.40478 -410.40478 0.035307078 0.016533416 0.034308892 0.055078926 -410.40478 0 252100 -410.40478 -410.40478 0.062194633 0.16299587 -0.056553735 0.080141763 -410.40478 0 252200 -410.40478 -410.40478 0.11077634 0.085939202 0.079162723 0.16722709 -410.40478 0 252300 -410.40478 -410.40478 -0.00024099586 -0.00020312413 -0.00032591311 -0.00019395036 -410.40478 0 252353 -410.40478 -410.40478 3.2955128e-07 1.2245629e-06 6.6245644e-07 -8.9836551e-07 -410.40478 0 Loop time of 0.933198 on 1 procs for 854 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.40465605 -410.404779944 -410.404779944 Force two-norm initial, final = 0.30316 2.12278e-09 Force max component initial, final = 0.23363 1.04715e-09 Final line search alpha, max atom move = 1 1.04715e-09 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82778 | 0.82778 | 0.82778 | 0.0 | 88.70 Neigh | 0.0094385 | 0.0094385 | 0.0094385 | 0.0 | 1.01 Comm | 0.023105 | 0.023105 | 0.023105 | 0.0 | 2.48 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.08 Other | | 0.07191 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252353 -410.39068 -410.39068 91.962864 233.55113 -161.45101 203.78848 -410.39068 0 252400 -410.39094 -410.39094 0.77128235 3.3762336 7.4590899 -8.5214765 -410.39094 0 252500 -410.39096 -410.39096 -2.091515 0.48092096 -1.6206885 -5.1347775 -410.39096 0 252600 -410.39096 -410.39096 -2.0624902 -2.8709287 0.97686711 -4.293409 -410.39096 0 252700 -410.39096 -410.39096 -0.92665976 0.084904656 -1.7414911 -1.1233928 -410.39096 0 252800 -410.39096 -410.39096 -0.028065486 0.1569416 -0.48231293 0.24117487 -410.39096 0 252900 -410.39096 -410.39096 -0.065257771 0.0070331958 0.020333942 -0.22314045 -410.39096 0 253000 -410.39096 -410.39096 -0.049807342 -0.096059832 0.022454435 -0.075816629 -410.39096 0 253100 -410.39096 -410.39096 0.00051835311 0.053983144 -0.062759566 0.010331482 -410.39096 0 253200 -410.39096 -410.39096 2.1762012e-05 -7.1675796e-06 -1.9937923e-05 9.239154e-05 -410.39096 0 253300 -410.39096 -410.39096 2.8709053e-08 1.9798057e-07 1.9198388e-07 -3.0383729e-07 -410.39096 0 253354 -410.39096 -410.39096 5.6517668e-09 6.8375741e-09 1.1592039e-09 8.9585224e-09 -410.39096 0 Loop time of 1.01128 on 1 procs for 1001 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 = -410.390680339 -410.39095783 -410.39095783 Force two-norm initial, final = 0.305666 1.60283e-11 Force max component initial, final = 0.199761 7.66225e-12 Final line search alpha, max atom move = 1 7.66225e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86591 | 0.86591 | 0.86591 | 0.0 | 85.63 Neigh | 0.016637 | 0.016637 | 0.016637 | 0.0 | 1.65 Comm | 0.027375 | 0.027375 | 0.027375 | 0.0 | 2.71 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.09 Other | | 0.1002 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 253354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253354 -410.35034 -410.35034 190.55361 169.58575 -112.28093 514.35599 -410.35034 0 253400 -410.35168 -410.35168 22.415298 -1.1275278 35.185727 33.187695 -410.35168 0 253500 -410.35173 -410.35173 0.36188914 -0.71027189 2.1357843 -0.33984501 -410.35173 0 253600 -410.35173 -410.35173 0.49386197 -0.28409663 1.1827097 0.58297282 -410.35173 0 253700 -410.35173 -410.35173 0.047867664 -0.543747 0.046319757 0.64103023 -410.35173 0 253800 -410.35173 -410.35173 -0.039502806 -0.11523203 0.0095134078 -0.012789798 -410.35173 0 253900 -410.35173 -410.35173 -0.00024402242 -0.0067982037 0.0027744498 0.0032916866 -410.35173 0 254000 -410.35173 -410.35173 1.511426e-05 1.2455992e-05 1.8619203e-05 1.4267585e-05 -410.35173 0 254100 -410.35173 -410.35173 -1.6199679e-06 -3.0133403e-06 -1.0701168e-07 -1.7395519e-06 -410.35173 0 254200 -410.35173 -410.35173 -3.849101e-10 4.0479251e-09 1.2523112e-08 -1.7725767e-08 -410.35173 0 254237 -410.35173 -410.35173 -2.2564805e-09 -2.2671625e-09 -7.6164176e-10 -3.7406373e-09 -410.35173 0 Loop time of 0.900892 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 = -410.350341851 -410.351727281 -410.351727281 Force two-norm initial, final = 0.496676 4.48939e-12 Force max component initial, final = 0.43997 3.19937e-12 Final line search alpha, max atom move = 1 3.19937e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77672 | 0.77672 | 0.77672 | 0.0 | 86.22 Neigh | 0.0223 | 0.0223 | 0.0223 | 0.0 | 2.48 Comm | 0.025095 | 0.025095 | 0.025095 | 0.0 | 2.79 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.09 Other | | 0.07578 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 254237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254237 -410.28713 -410.28713 270.86107 88.229341 -63.481622 787.83548 -410.28713 0 254300 -410.29019 -410.29019 -3.8759333 4.5156135 -4.3891023 -11.754311 -410.29019 0 254400 -410.29023 -410.29023 0.55137172 0.9464676 1.0642218 -0.3565742 -410.29023 0 254500 -410.29023 -410.29023 -0.033339948 -0.13974412 -0.35423006 0.39395434 -410.29023 0 254600 -410.29023 -410.29023 0.014080898 -0.5774817 0.5771632 0.042561196 -410.29023 0 254700 -410.29023 -410.29023 0.030864724 0.024226621 0.035012913 0.033354636 -410.29023 0 254783 -410.29023 -410.29023 -0.00345988 -0.0022336333 -0.0037580926 -0.004387914 -410.29023 0 Loop time of 0.56856 on 1 procs for 546 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.287128668 -410.290230516 -410.290230516 Force two-norm initial, final = 0.718578 5.36056e-06 Force max component initial, final = 0.673999 3.75333e-06 Final line search alpha, max atom move = 1 3.75333e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48271 | 0.48271 | 0.48271 | 0.0 | 84.90 Neigh | 0.022078 | 0.022078 | 0.022078 | 0.0 | 3.88 Comm | 0.016097 | 0.016097 | 0.016097 | 0.0 | 2.83 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.10 Other | | 0.04703 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254783 -410.20765 -410.20765 320.73264 -1.0038823 -24.767423 987.96921 -410.20765 0 254800 -410.2119 -410.2119 -90.00777 10.901141 -300.25128 19.326826 -410.2119 0 254900 -410.21238 -410.21238 -11.340703 -2.5484417 -13.463091 -18.010577 -410.21238 0 255000 -410.21238 -410.21238 -0.031050651 -0.074178451 -0.032055311 0.013081809 -410.21238 0 255100 -410.21238 -410.21238 0.0013850156 0.00098199675 -0.0010617363 0.0042347863 -410.21238 0 255200 -410.21238 -410.21238 0.00036548624 -0.00018258585 -0.00017889097 0.0014579355 -410.21238 0 255300 -410.21238 -410.21238 -4.8569944e-07 -4.9414352e-07 -4.5520005e-07 -5.0775474e-07 -410.21238 0 255343 -410.21238 -410.21238 -1.0485215e-08 -1.2170362e-08 -1.0410648e-08 -8.8746338e-09 -410.21238 0 Loop time of 0.674767 on 1 procs for 560 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.207648041 -410.212382476 -410.212382476 Force two-norm initial, final = 0.894228 1.64225e-11 Force max component initial, final = 0.84539 1.04182e-11 Final line search alpha, max atom move = 1 1.04182e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5821 | 0.5821 | 0.5821 | 0.0 | 86.27 Neigh | 0.03077 | 0.03077 | 0.03077 | 0.0 | 4.56 Comm | 0.016335 | 0.016335 | 0.016335 | 0.0 | 2.42 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.08 Other | | 0.04495 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 69 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255343 -410.11915 -410.11915 338.00337 -88.489935 -2.8742928 1105.3744 -410.11915 0 255400 -410.12483 -410.12483 5.3909799 45.173805 60.847452 -89.848317 -410.12483 0 255500 -410.12491 -410.12491 -0.11479208 -0.30977018 -0.37231983 0.33771375 -410.12491 0 255600 -410.12491 -410.12491 -0.10430113 -0.078146493 -0.13898612 -0.095770765 -410.12491 0 255700 -410.12491 -410.12491 -0.050991073 -0.1825601 -0.083644473 0.11323136 -410.12491 0 255800 -410.12491 -410.12491 -0.00082229291 -0.00044661973 -0.0012685338 -0.00075172525 -410.12491 0 255900 -410.12491 -410.12491 -2.2805488e-08 -3.1115673e-06 2.3058303e-06 7.3732054e-07 -410.12491 0 256000 -410.12491 -410.12491 -4.0165848e-08 -8.5033376e-09 -4.0637233e-08 -7.1356974e-08 -410.12491 0 256013 -410.12491 -410.12491 7.1802203e-08 8.9835184e-08 4.0807272e-08 8.4764154e-08 -410.12491 0 Loop time of 0.775745 on 1 procs for 670 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.119145148 -410.124909807 -410.124909807 Force two-norm initial, final = 1.00313 1.14089e-10 Force max component initial, final = 0.946083 7.6926e-11 Final line search alpha, max atom move = 1 7.6926e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66488 | 0.66488 | 0.66488 | 0.0 | 85.71 Neigh | 0.033141 | 0.033141 | 0.033141 | 0.0 | 4.27 Comm | 0.019898 | 0.019898 | 0.019898 | 0.0 | 2.57 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.08 Other | | 0.05705 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256013 -410.02795 -410.02795 333.81978 -159.07396 3.9898404 1156.5435 -410.02795 0 256100 -410.03403 -410.03403 10.808627 24.812851 0.029486412 7.5835421 -410.03403 0 256200 -410.03405 -410.03405 0.074438545 0.27097081 -0.32552563 0.27787046 -410.03405 0 256300 -410.03405 -410.03405 -0.19053488 -0.28074415 0.11555183 -0.40641231 -410.03405 0 256400 -410.03405 -410.03405 0.25747921 0.63058672 0.40226766 -0.26041673 -410.03405 0 256500 -410.03405 -410.03405 0.02421381 0.012727605 0.043968012 0.015945813 -410.03405 0 256600 -410.03405 -410.03405 0.00071420253 0.00048724007 0.001095302 0.0005600655 -410.03405 0 256700 -410.03405 -410.03405 4.9494787e-05 5.6016724e-05 4.3522176e-05 4.8945462e-05 -410.03405 0 256800 -410.03405 -410.03405 -4.70914e-08 -4.3698222e-08 -8.3053985e-08 -1.4521995e-08 -410.03405 0 256858 -410.03405 -410.03405 -2.177469e-09 9.1704779e-09 3.9842222e-09 -1.9687107e-08 -410.03405 0 Loop time of 1.04977 on 1 procs for 845 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.027945607 -410.034045863 -410.034045863 Force two-norm initial, final = 1.05418 2.23112e-11 Force max component initial, final = 0.990136 1.6851e-11 Final line search alpha, max atom move = 1 1.6851e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.877 | 0.877 | 0.877 | 0.0 | 83.54 Neigh | 0.057545 | 0.057545 | 0.057545 | 0.0 | 5.48 Comm | 0.025366 | 0.025366 | 0.025366 | 0.0 | 2.42 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.08 Other | | 0.08889 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 Neighbor list builds = 75 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256858 -409.93931 -409.93931 324.56882 -192.64275 7.6251653 1158.724 -409.93931 0 256900 -409.94505 -409.94505 -47.370919 -46.65022 -54.111311 -41.351225 -409.94505 0 257000 -409.9452 -409.9452 1.4825736 4.2599921 -1.7564715 1.9442002 -409.9452 0 257100 -409.9452 -409.9452 0.72480383 1.7732757 0.63467938 -0.23354353 -409.9452 0 257200 -409.9452 -409.9452 0.98146947 1.7255474 1.7250185 -0.50615751 -409.9452 0 257300 -409.9452 -409.9452 0.054104768 0.014352849 0.058034942 0.089926514 -409.9452 0 257400 -409.9452 -409.9452 -0.0014262346 -0.0013248586 -0.0016017573 -0.0013520878 -409.9452 0 257500 -409.9452 -409.9452 1.6990897e-06 2.0887386e-06 4.6066016e-06 -1.598071e-06 -409.9452 0 257600 -409.9452 -409.9452 -3.5339003e-07 -4.3088497e-07 -2.0618182e-07 -4.2310329e-07 -409.9452 0 257616 -409.9452 -409.9452 -2.4281836e-08 -3.3727654e-08 -2.032787e-08 -1.8789984e-08 -409.9452 0 Loop time of 0.870378 on 1 procs for 758 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.939314108 -409.945199054 -409.945199054 Force two-norm initial, final = 1.05788 4.92123e-11 Force max component initial, final = 0.992268 2.88971e-11 Final line search alpha, max atom move = 1 2.88971e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75345 | 0.75345 | 0.75345 | 0.0 | 86.57 Neigh | 0.028463 | 0.028463 | 0.028463 | 0.0 | 3.27 Comm | 0.02234 | 0.02234 | 0.02234 | 0.0 | 2.57 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.08 Other | | 0.06523 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 257616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257616 -409.8577 -409.8577 316.88293 -182.25951 16.492754 1116.4156 -409.8577 0 257700 -409.86294 -409.86294 -12.629139 -10.381733 -16.5864 -10.919285 -409.86294 0 257800 -409.86296 -409.86296 5.4031541 3.1074742 6.2822958 6.8196924 -409.86296 0 257900 -409.86296 -409.86296 -0.10959111 0.15166655 0.29819104 -0.77863091 -409.86296 0 258000 -409.86296 -409.86296 -0.0013381375 -0.0094091344 -0.00033561714 0.0057303391 -409.86296 0 258100 -409.86296 -409.86296 -2.2208784e-05 -5.7559783e-05 -2.3636429e-05 1.4569861e-05 -409.86296 0 258200 -409.86296 -409.86296 -1.2765424e-06 -8.3296128e-07 -1.449866e-06 -1.5467998e-06 -409.86296 0 258247 -409.86296 -409.86296 5.4602706e-08 5.2565509e-08 6.7231235e-08 4.4011375e-08 -409.86296 0 Loop time of 0.749315 on 1 procs for 631 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.857696391 -409.862960063 -409.862960063 Force two-norm initial, final = 1.01636 8.32438e-11 Force max component initial, final = 0.956298 5.76031e-11 Final line search alpha, max atom move = 1 5.76031e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63385 | 0.63385 | 0.63385 | 0.0 | 84.59 Neigh | 0.026662 | 0.026662 | 0.026662 | 0.0 | 3.56 Comm | 0.028031 | 0.028031 | 0.028031 | 0.0 | 3.74 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.08 Other | | 0.06009 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 53 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 : 258247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258247 -409.78648 -409.78648 301.45574 -146.89157 24.663193 1026.5956 -409.78648 0 258300 -409.79072 -409.79072 -129.58845 -149.86248 -128.86691 -110.03596 -409.79072 0 258400 -409.79081 -409.79081 4.9683622 4.6638095 5.9479193 4.2933579 -409.79081 0 258500 -409.79081 -409.79081 -0.20030673 0.15601577 -0.30477464 -0.45216132 -409.79081 0 258600 -409.79081 -409.79081 0.072394093 -0.89534543 1.6126361 -0.50010835 -409.79081 0 258700 -409.79081 -409.79081 -0.0073984551 -0.0076545706 -0.0086707271 -0.0058700676 -409.79081 0 258800 -409.79081 -409.79081 2.4820073e-06 1.6499966e-06 5.055259e-06 7.4076635e-07 -409.79081 0 258900 -409.79081 -409.79081 5.9743642e-08 1.3222099e-08 7.0021074e-09 1.5900672e-07 -409.79081 0 258977 -409.79081 -409.79081 6.087742e-09 1.2072626e-08 -2.3357704e-09 8.5263706e-09 -409.79081 0 Loop time of 0.879897 on 1 procs for 730 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.786478482 -409.790805718 -409.790805718 Force two-norm initial, final = 0.930243 1.39392e-11 Force max component initial, final = 0.879605 1.03484e-11 Final line search alpha, max atom move = 1 1.03484e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7326 | 0.7326 | 0.7326 | 0.0 | 83.26 Neigh | 0.03623 | 0.03623 | 0.03623 | 0.0 | 4.12 Comm | 0.025581 | 0.025581 | 0.025581 | 0.0 | 2.91 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.08 Other | | 0.08461 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258977 -409.72731 -409.72731 267.04826 -111.18274 21.642659 890.68485 -409.72731 0 259000 -409.73018 -409.73018 -33.746715 -39.906883 -61.650279 0.31701766 -409.73018 0 259100 -409.73052 -409.73052 -0.74463902 0.80011376 7.0633007 -10.097331 -409.73052 0 259200 -409.73052 -409.73052 1.7963324 2.2181992 2.959151 0.21164696 -409.73052 0 259300 -409.73052 -409.73052 0.096933314 -0.08266103 0.16233197 0.21112901 -409.73052 0 259400 -409.73052 -409.73052 -0.095092708 0.020429246 -0.040405209 -0.26530216 -409.73052 0 259500 -409.73052 -409.73052 -0.017364643 -0.033837665 -0.025418809 0.0071625454 -409.73052 0 259600 -409.73052 -409.73052 6.155214e-06 -2.2955389e-05 1.6571317e-05 2.4849714e-05 -409.73052 0 259700 -409.73052 -409.73052 -7.8604431e-07 -9.6750082e-07 -9.4657265e-07 -4.4405946e-07 -409.73052 0 259800 -409.73052 -409.73052 3.8790322e-09 1.0478502e-08 7.8067566e-10 3.7791847e-10 -409.73052 0 259821 -409.73052 -409.73052 -1.5226969e-09 5.5785839e-09 -2.2827654e-09 -7.8639091e-09 -409.73052 0 Loop time of 0.948577 on 1 procs for 844 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.727314358 -409.730518576 -409.730518576 Force two-norm initial, final = 0.80425 9.27153e-12 Force max component initial, final = 0.763363 6.73909e-12 Final line search alpha, max atom move = 1 6.73909e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8128 | 0.8128 | 0.8128 | 0.0 | 85.69 Neigh | 0.023448 | 0.023448 | 0.023448 | 0.0 | 2.47 Comm | 0.024761 | 0.024761 | 0.024761 | 0.0 | 2.61 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.09 Other | | 0.0865 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259821 -409.6801 -409.6801 216.16473 -84.319708 7.8458669 724.96803 -409.6801 0 259900 -409.6822 -409.6822 25.93039 58.40631 38.145859 -18.761 -409.6822 0 260000 -409.68221 -409.68221 -0.82243288 -2.5921015 1.697572 -1.5727692 -409.68221 0 260100 -409.68221 -409.68221 -0.072640543 -0.063497021 -0.072233245 -0.082191365 -409.68221 0 260200 -409.68221 -409.68221 0.053867727 0.056362261 0.050123283 0.055117636 -409.68221 0 260300 -409.68221 -409.68221 0.00028825185 0.00017688509 0.0021819062 -0.0014940357 -409.68221 0 260400 -409.68221 -409.68221 0.00046320827 0.00051092891 0.00050612911 0.00037256678 -409.68221 0 260439 -409.68221 -409.68221 -8.8799209e-05 -0.00019506489 -7.0235816e-05 -1.0969237e-06 -409.68221 0 Loop time of 0.765529 on 1 procs for 618 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.680103569 -409.682209987 -409.682209987 Force two-norm initial, final = 0.65335 1.81691e-07 Force max component initial, final = 0.621488 1.67269e-07 Final line search alpha, max atom move = 1 1.67269e-07 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66398 | 0.66398 | 0.66398 | 0.0 | 86.73 Neigh | 0.027916 | 0.027916 | 0.027916 | 0.0 | 3.65 Comm | 0.018588 | 0.018588 | 0.018588 | 0.0 | 2.43 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.01 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.08 Other | | 0.05434 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 61 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 : 260439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260439 -409.64421 -409.64421 163.66121 -54.415246 -4.6599034 550.05878 -409.64421 0 260500 -409.6454 -409.6454 2.3877052 -5.0052667 1.2621199 10.906262 -409.6454 0 260600 -409.64541 -409.64541 -0.34115857 -0.6341181 -0.004792159 -0.38456546 -409.64541 0 260700 -409.64542 -409.64542 -0.51693898 -1.3335568 -0.021671914 -0.19558823 -409.64542 0 260800 -409.64542 -409.64542 -0.061892445 0.093669851 0.046612702 -0.32595989 -409.64542 0 260900 -409.64542 -409.64542 -0.021736901 -0.013702059 -0.030320281 -0.021188364 -409.64542 0 261000 -409.64542 -409.64542 -9.999073e-05 -0.00063565939 -0.00013785365 0.00047354085 -409.64542 0 261100 -409.64542 -409.64542 -1.5655565e-06 -5.8358234e-06 1.4695291e-07 9.9220117e-07 -409.64542 0 261144 -409.64542 -409.64542 -6.1695883e-08 -7.4224471e-08 -7.5037776e-08 -3.5825403e-08 -409.64542 0 Loop time of 0.768966 on 1 procs for 705 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.644206111 -409.64541517 -409.64541517 Force two-norm initial, final = 0.494584 2.59681e-10 Force max component initial, final = 0.471639 6.80623e-11 Final line search alpha, max atom move = 1 6.80623e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67179 | 0.67179 | 0.67179 | 0.0 | 87.36 Neigh | 0.018277 | 0.018277 | 0.018277 | 0.0 | 2.38 Comm | 0.019479 | 0.019479 | 0.019479 | 0.0 | 2.53 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.08 Other | | 0.05861 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261144 -409.61971 -409.61971 113.66081 -23.469326 -9.0616093 373.51337 -409.61971 0 261200 -409.62026 -409.62026 -1.3387284 -2.8212519 2.4229039 -3.6178371 -409.62026 0 261300 -409.62026 -409.62026 0.90826806 0.40661967 1.7710467 0.54713778 -409.62026 0 261400 -409.62026 -409.62026 0.0030627677 0.0040391454 0.0045693858 0.00057977203 -409.62026 0 261500 -409.62026 -409.62026 -2.5750102e-05 -2.4891037e-05 -2.513964e-05 -2.7219629e-05 -409.62026 0 261600 -409.62026 -409.62026 -1.6940604e-08 -1.5206441e-07 1.3192418e-07 -3.0681578e-08 -409.62026 0 261700 -409.62026 -409.62026 -5.8147024e-08 -2.2296792e-08 -4.5729298e-08 -1.0641498e-07 -409.62026 0 261757 -409.62026 -409.62026 3.5697962e-09 -2.30934e-09 4.648534e-09 8.3701945e-09 -409.62026 0 Loop time of 0.718438 on 1 procs for 613 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.619707378 -409.620264891 -409.620264891 Force two-norm initial, final = 0.334832 1.49314e-11 Force max component initial, final = 0.320312 7.17774e-12 Final line search alpha, max atom move = 1 7.17774e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63092 | 0.63092 | 0.63092 | 0.0 | 87.82 Neigh | 0.013689 | 0.013689 | 0.013689 | 0.0 | 1.91 Comm | 0.017749 | 0.017749 | 0.017749 | 0.0 | 2.47 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.09 Other | | 0.05531 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 261757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261757 -409.6075 -409.6075 62.502913 -0.33202421 -8.2855305 196.12629 -409.6075 0 261800 -409.60765 -409.60765 -10.277238 -10.126041 -13.727699 -6.9779731 -409.60765 0 261900 -409.60765 -409.60765 -0.70869558 -0.6027619 -0.71623804 -0.8070868 -409.60765 0 262000 -409.60765 -409.60765 -0.14794571 0.030065098 -0.16925038 -0.30465184 -409.60765 0 262100 -409.60765 -409.60765 -0.23670356 -0.51034532 0.25753451 -0.45729988 -409.60765 0 262200 -409.60765 -409.60765 0.051383653 0.046345618 0.051443619 0.056361722 -409.60765 0 262204 -409.60765 -409.60765 -0.012482882 0.0077745125 -0.046205853 0.00098269433 -409.60765 0 Loop time of 0.49047 on 1 procs for 447 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.607500467 -409.6076549 -409.6076549 Force two-norm initial, final = 0.175415 6.298e-05 Force max component initial, final = 0.168209 3.96317e-05 Final line search alpha, max atom move = 1 3.96317e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43076 | 0.43076 | 0.43076 | 0.0 | 87.83 Neigh | 0.0096545 | 0.0096545 | 0.0096545 | 0.0 | 1.97 Comm | 0.012281 | 0.012281 | 0.012281 | 0.0 | 2.50 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.08 Other | | 0.03728 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262204 -409.60839 -409.60839 10.788347 18.16299 -6.1580926 20.360145 -409.60839 0 262300 -409.6084 -409.6084 0.5039343 0.85535038 0.7600017 -0.10354916 -409.6084 0 262400 -409.6084 -409.6084 -0.4328863 -0.46716404 -0.49090932 -0.34058553 -409.6084 0 262500 -409.6084 -409.6084 0.031285678 0.027976971 0.037300692 0.028579372 -409.6084 0 262600 -409.6084 -409.6084 9.4670158e-07 -9.7766546e-05 -0.0001012132 0.00020181985 -409.6084 0 262700 -409.6084 -409.6084 -1.0623943e-07 -2.6649158e-07 3.4973764e-08 -8.7200464e-08 -409.6084 0 262739 -409.6084 -409.6084 2.6201259e-09 3.4586505e-09 3.7732454e-09 6.2848186e-10 -409.6084 0 Loop time of 0.580817 on 1 procs for 535 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.608393364 -409.608403482 -409.608403482 Force two-norm initial, final = 0.0272073 7.84e-12 Force max component initial, final = 0.0174631 3.2364e-12 Final line search alpha, max atom move = 1 3.2364e-12 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51221 | 0.51221 | 0.51221 | 0.0 | 88.19 Neigh | 0.003082 | 0.003082 | 0.003082 | 0.0 | 0.53 Comm | 0.013635 | 0.013635 | 0.013635 | 0.0 | 2.35 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.08 Other | | 0.05131 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4246 ave 4246 max 4246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262739 -409.62212 -409.62212 -41.350632 31.867708 -3.2339813 -152.68562 -409.62212 0 262800 -409.62224 -409.62224 -3.3064414 -2.7885751 -3.0771189 -4.0536303 -409.62224 0 262900 -409.62224 -409.62224 -2.5528276 -1.8087872 -2.4772414 -3.3724542 -409.62224 0 263000 -409.62224 -409.62224 -1.75587 -1.7269222 -1.4915688 -2.049119 -409.62224 0 263100 -409.62224 -409.62224 0.039400506 0.73411925 3.1410263 -3.7569441 -409.62224 0 263200 -409.62224 -409.62224 0.666841 0.40604715 0.53935336 1.0551225 -409.62224 0 263300 -409.62224 -409.62224 -0.0083044003 -0.04949501 -0.13694981 0.16153162 -409.62224 0 263400 -409.62224 -409.62224 0.0087895811 0.001774857 -0.020568827 0.045162713 -409.62224 0 263500 -409.62224 -409.62224 1.5047778e-05 -0.00070323644 0.00075996575 -1.1585975e-05 -409.62224 0 263600 -409.62224 -409.62224 1.3955723e-08 1.319968e-07 2.0891393e-07 -2.9904356e-07 -409.62224 0 263699 -409.62224 -409.62224 -4.3980552e-09 1.7410507e-09 4.171145e-09 -1.9106361e-08 -409.62224 0 Loop time of 1.06678 on 1 procs for 960 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.622120524 -409.622244914 -409.622244914 Force two-norm initial, final = 0.141618 1.73254e-11 Force max component initial, final = 0.130961 1.63881e-11 Final line search alpha, max atom move = 1 1.63881e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93392 | 0.93392 | 0.93392 | 0.0 | 87.55 Neigh | 0.0070307 | 0.0070307 | 0.0070307 | 0.0 | 0.66 Comm | 0.036128 | 0.036128 | 0.036128 | 0.0 | 3.39 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.09 Other | | 0.08855 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263699 -409.64746 -409.64746 -93.765883 44.308624 -0.61093049 -324.99534 -409.64746 0 263700 -409.64748 -409.64748 95.225707 131.93489 112.57154 41.170692 -409.64748 0 263800 -409.64794 -409.64794 -0.23742854 -0.45321406 -0.21862312 -0.040448432 -409.64794 0 263900 -409.64794 -409.64794 -0.30028684 0.85633674 -1.3574573 -0.39973996 -409.64794 0 264000 -409.64794 -409.64794 -0.12296124 -0.079970393 -0.16863565 -0.12027767 -409.64794 0 264100 -409.64794 -409.64794 0.044777477 0.041178785 0.050129301 0.043024345 -409.64794 0 264200 -409.64794 -409.64794 0.00037803854 -0.00044866778 0.0010057807 0.00057700265 -409.64794 0 264300 -409.64794 -409.64794 2.8626524e-05 1.7002854e-05 5.8020219e-05 1.0856498e-05 -409.64794 0 264400 -409.64794 -409.64794 6.9338856e-07 1.7067972e-07 8.3943005e-07 1.0700559e-06 -409.64794 0 264500 -409.64794 -409.64794 -4.9782916e-09 -8.0970923e-09 -4.4475801e-09 -2.3902025e-09 -409.64794 0 264516 -409.64794 -409.64794 -1.8891136e-09 -4.8137482e-09 1.5969286e-09 -2.4505212e-09 -409.64794 0 Loop time of 0.921104 on 1 procs for 817 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.647455073 -409.647944028 -409.647944028 Force two-norm initial, final = 0.295242 7.45565e-12 Force max component initial, final = 0.278742 4.12814e-12 Final line search alpha, max atom move = 1 4.12814e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80474 | 0.80474 | 0.80474 | 0.0 | 87.37 Neigh | 0.016588 | 0.016588 | 0.016588 | 0.0 | 1.80 Comm | 0.022417 | 0.022417 | 0.022417 | 0.0 | 2.43 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.08 Other | | 0.07641 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264516 -409.6834 -409.6834 -146.92545 62.896584 -2.6002973 -501.07265 -409.6834 0 264600 -409.68451 -409.68451 -11.073859 -12.975615 -12.82254 -7.4234215 -409.68451 0 264700 -409.68451 -409.68451 -0.65109783 -0.92943497 -0.4244005 -0.59945802 -409.68451 0 264800 -409.68451 -409.68451 -0.97031532 -0.360016 -0.8740768 -1.6768532 -409.68451 0 264900 -409.68451 -409.68451 -0.77599209 -1.0993618 -1.5989086 0.37029419 -409.68451 0 265000 -409.68451 -409.68451 0.2551713 0.201313 0.30551792 0.25868298 -409.68451 0 265100 -409.68451 -409.68451 -0.00050595606 0.00021418196 -0.00085347785 -0.0008785723 -409.68451 0 265200 -409.68451 -409.68451 1.3442548e-07 7.0898312e-08 -3.9463372e-06 4.2787153e-06 -409.68451 0 265300 -409.68451 -409.68451 5.8557506e-09 2.4176158e-08 -1.1096203e-08 4.4872967e-09 -409.68451 0 265330 -409.68451 -409.68451 -1.3486981e-15 4.1817761e-09 1.6473617e-08 -2.0655397e-08 -409.68451 0 Loop time of 0.945978 on 1 procs for 814 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.683399125 -409.684508735 -409.684508735 Force two-norm initial, final = 0.452721 3.0853e-11 Force max component initial, final = 0.429721 1.77151e-11 Final line search alpha, max atom move = 1 1.77151e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82189 | 0.82189 | 0.82189 | 0.0 | 86.88 Neigh | 0.017036 | 0.017036 | 0.017036 | 0.0 | 1.80 Comm | 0.023305 | 0.023305 | 0.023305 | 0.0 | 2.46 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.09 Other | | 0.08279 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 265330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265330 -409.73012 -409.73012 -206.47135 78.181094 -13.087258 -684.50788 -409.73012 0 265400 -409.73211 -409.73211 -6.9047011 -11.841158 -7.6025534 -1.2703923 -409.73211 0 265500 -409.73214 -409.73214 -2.5470222 -4.3724967 -0.67384357 -2.5947263 -409.73214 0 265600 -409.73214 -409.73214 -1.2899846 -0.74447892 -1.3323838 -1.7930912 -409.73214 0 265700 -409.73214 -409.73214 0.019091596 0.15137068 -0.10480765 0.010711755 -409.73214 0 265800 -409.73214 -409.73214 0.0026625809 0.0061643461 -0.0049797145 0.0068031111 -409.73214 0 265900 -409.73214 -409.73214 0.0003270494 0.00025245499 0.00035271111 0.0003759821 -409.73214 0 266000 -409.73214 -409.73214 1.7859342e-06 1.5905737e-06 3.7174128e-06 4.9816114e-08 -409.73214 0 266100 -409.73214 -409.73214 2.897672e-07 2.9780543e-07 2.9065266e-07 2.8084351e-07 -409.73214 0 266172 -409.73214 -409.73214 -9.5281842e-09 -3.4438244e-09 -1.2201009e-08 -1.293972e-08 -409.73214 0 Loop time of 1.01085 on 1 procs for 842 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.730118673 -409.73214039 -409.73214039 Force two-norm initial, final = 0.615924 1.74595e-11 Force max component initial, final = 0.586952 1.10964e-11 Final line search alpha, max atom move = 1 1.10964e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88622 | 0.88622 | 0.88622 | 0.0 | 87.67 Neigh | 0.024762 | 0.024762 | 0.024762 | 0.0 | 2.45 Comm | 0.02448 | 0.02448 | 0.02448 | 0.0 | 2.42 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.08 Other | | 0.07441 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266172 -409.78878 -409.78878 -267.47784 87.491378 -27.247548 -862.67734 -409.78878 0 266200 -409.79178 -409.79178 8.0672929 37.030103 -36.650016 23.821792 -409.79178 0 266300 -409.79196 -409.79196 -0.82814975 0.67572345 -2.5167069 -0.64346579 -409.79196 0 266400 -409.79197 -409.79197 0.54911919 0.32888522 0.85580791 0.46266443 -409.79197 0 266500 -409.79197 -409.79197 0.062724194 0.12684314 0.066252932 -0.0049234907 -409.79197 0 266600 -409.79197 -409.79197 0.070512116 0.060087922 0.092272014 0.059176413 -409.79197 0 266700 -409.79197 -409.79197 0.057702716 0.033442431 0.12348207 0.016183651 -409.79197 0 266800 -409.79197 -409.79197 0.0022722 -0.0047189644 -0.01982501 0.031360575 -409.79197 0 266900 -409.79197 -409.79197 0.00044497619 -0.0038964951 -0.0037904017 0.0090218254 -409.79197 0 267000 -409.79197 -409.79197 1.0835973e-05 9.0181955e-06 9.8024097e-06 1.3687314e-05 -409.79197 0 267085 -409.79197 -409.79197 2.2746371e-10 -3.681745e-09 3.9981913e-09 3.6594488e-10 -409.79197 0 Loop time of 1.0256 on 1 procs for 913 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.788776761 -409.79196718 -409.79196718 Force two-norm initial, final = 0.774165 1.50943e-11 Force max component initial, final = 0.73958 3.47164e-12 Final line search alpha, max atom move = 1 3.47164e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85891 | 0.85891 | 0.85891 | 0.0 | 83.75 Neigh | 0.04039 | 0.04039 | 0.04039 | 0.0 | 3.94 Comm | 0.034591 | 0.034591 | 0.034591 | 0.0 | 3.37 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.09 Other | | 0.09066 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 267085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267085 -409.86017 -409.86017 -310.41358 106.96663 -32.778489 -1005.4289 -409.86017 0 267100 -409.86395 -409.86395 -56.273424 -112.10618 50.484985 -107.19907 -409.86395 0 267200 -409.86455 -409.86455 -1.6057511 -0.68724621 -1.9177907 -2.2122164 -409.86455 0 267300 -409.86456 -409.86456 -1.004269 -2.9471953 -0.90340931 0.83779748 -409.86456 0 267400 -409.86456 -409.86456 -0.48556795 0.085619599 -1.2970223 -0.24530114 -409.86456 0 267500 -409.86456 -409.86456 -0.01002909 -0.017251538 -0.014036192 0.0012004601 -409.86456 0 267600 -409.86456 -409.86456 -0.00026210382 0.00059629518 0.0011076155 -0.0024902221 -409.86456 0 267700 -409.86456 -409.86456 -3.4909391e-06 -3.4735421e-06 -4.189356e-06 -2.8099192e-06 -409.86456 0 267800 -409.86456 -409.86456 -4.6812734e-09 -2.7574511e-09 -2.4784067e-08 1.3497698e-08 -409.86456 0 267806 -409.86456 -409.86456 -1.8102776e-09 6.2934159e-09 2.3935583e-10 -1.1963605e-08 -409.86456 0 Loop time of 0.752791 on 1 procs for 721 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 = -409.860172734 -409.864559523 -409.864559523 Force two-norm initial, final = 0.902661 1.21255e-11 Force max component initial, final = 0.861735 1.02552e-11 Final line search alpha, max atom move = 1 1.02552e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63537 | 0.63537 | 0.63537 | 0.0 | 84.40 Neigh | 0.030496 | 0.030496 | 0.030496 | 0.0 | 4.05 Comm | 0.021919 | 0.021919 | 0.021919 | 0.0 | 2.91 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.10 Other | | 0.06413 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 267806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267806 -409.94323 -409.94323 -327.92781 134.74687 -26.421561 -1092.1087 -409.94323 0 267900 -409.94856 -409.94856 -1.787902 -3.8625661 -2.4409648 0.93982485 -409.94856 0 268000 -409.94857 -409.94857 -2.2864791 -1.4956802 -4.1265934 -1.2371637 -409.94857 0 268100 -409.94857 -409.94857 -0.28821495 -0.19223195 -0.40153836 -0.27087455 -409.94857 0 268200 -409.94857 -409.94857 -0.81103209 -1.0557874 -0.45564497 -0.92166387 -409.94857 0 268265 -409.94857 -409.94857 -0.0027797544 -0.01807418 -0.0083625946 0.018097511 -409.94857 0 Loop time of 0.449913 on 1 procs for 459 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.943232357 -409.948571508 -409.948571508 Force two-norm initial, final = 0.983474 4.70554e-05 Force max component initial, final = 0.935746 1.55091e-05 Final line search alpha, max atom move = 1 1.55091e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38025 | 0.38025 | 0.38025 | 0.0 | 84.52 Neigh | 0.018857 | 0.018857 | 0.018857 | 0.0 | 4.19 Comm | 0.012871 | 0.012871 | 0.012871 | 0.0 | 2.86 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.09 Other | | 0.03744 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 268265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268265 -410.03477 -410.03477 -331.59204 147.462 -17.612734 -1124.6254 -410.03477 0 268300 -410.04033 -410.04033 -80.736542 -106.87051 -103.40255 -31.936574 -410.04033 0 268400 -410.04066 -410.04066 -1.3249556 -2.9931543 -3.3600986 2.3783862 -410.04066 0 268500 -410.0407 -410.0407 0.20545151 -0.60527351 0.81742105 0.40420697 -410.0407 0 268600 -410.0407 -410.0407 -0.2286193 -0.24087729 0.069461846 -0.51444247 -410.0407 0 268700 -410.0407 -410.0407 -8.2062382e-06 -0.00053552732 -0.00024504555 0.00075595416 -410.0407 0 268800 -410.0407 -410.0407 1.196484e-08 1.3818575e-08 3.9853122e-07 -3.7645527e-07 -410.0407 0 268861 -410.0407 -410.0407 -4.9738678e-08 -4.1723855e-08 -7.9050834e-08 -2.8441346e-08 -410.0407 0 Loop time of 0.666851 on 1 procs for 596 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.034774216 -410.040696252 -410.040696252 Force two-norm initial, final = 1.01603 8.07574e-11 Force max component initial, final = 0.963308 6.76925e-11 Final line search alpha, max atom move = 1 6.76925e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52046 | 0.52046 | 0.52046 | 0.0 | 78.05 Neigh | 0.07211 | 0.07211 | 0.07211 | 0.0 | 10.81 Comm | 0.021054 | 0.021054 | 0.021054 | 0.0 | 3.16 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.09 Other | | 0.0525 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 158 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268861 -410.13023 -410.13023 -334.32689 123.50588 -14.52957 -1111.957 -410.13023 0 268900 -410.13609 -410.13609 -53.548996 -17.686805 -72.785928 -70.174256 -410.13609 0 269000 -410.13631 -410.13631 -0.3378957 -0.29636403 -2.0194915 1.3021685 -410.13631 0 269100 -410.13631 -410.13631 2.0630045 1.5590541 2.9296863 1.7002731 -410.13631 0 269200 -410.13631 -410.13631 0.10707659 0.83891377 -0.10645701 -0.411227 -410.13631 0 269300 -410.13631 -410.13631 0.027208472 0.027130529 0.026177312 0.028317575 -410.13631 0 269400 -410.13631 -410.13631 0.00025379716 -0.0010153908 0.001122476 0.00065430623 -410.13631 0 269442 -410.13631 -410.13631 -0.00021062853 -0.00018589131 -0.00011056631 -0.00033542795 -410.13631 0 Loop time of 0.625168 on 1 procs for 581 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 = -410.13023347 -410.136312925 -410.136312925 Force two-norm initial, final = 1.00511 3.4451e-07 Force max component initial, final = 0.952168 2.87289e-07 Final line search alpha, max atom move = 1 2.87289e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52186 | 0.52186 | 0.52186 | 0.0 | 83.47 Neigh | 0.033826 | 0.033826 | 0.033826 | 0.0 | 5.41 Comm | 0.017815 | 0.017815 | 0.017815 | 0.0 | 2.85 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.09 Other | | 0.05098 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 269442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269442 -410.22407 -410.22407 -331.23732 69.382825 -11.180746 -1051.914 -410.22407 0 269500 -410.22966 -410.22966 63.531931 161.96867 62.021447 -33.394329 -410.22966 0 269600 -410.22975 -410.22975 8.6461056 13.008562 5.623782 7.3059728 -410.22975 0 269700 -410.22975 -410.22975 0.0034338661 0.16114666 0.059371444 -0.21021651 -410.22975 0 269800 -410.22975 -410.22975 -0.015290497 -0.014742341 -0.013513774 -0.017615375 -410.22975 0 269900 -410.22975 -410.22975 -0.00027475769 -7.0349721e-05 0.003663774 -0.0044176974 -410.22975 0 270000 -410.22975 -410.22975 -1.3006658e-05 -1.3429165e-05 -1.4697826e-05 -1.0892981e-05 -410.22975 0 270020 -410.22975 -410.22975 -9.5615853e-09 1.2884124e-07 -1.1915278e-07 -3.8373225e-08 -410.22975 0 Loop time of 0.64052 on 1 procs for 578 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 = -410.224070305 -410.229750536 -410.229750536 Force two-norm initial, final = 0.949594 2.43186e-10 Force max component initial, final = 0.900489 1.1024e-10 Final line search alpha, max atom move = 1 1.1024e-10 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5212 | 0.5212 | 0.5212 | 0.0 | 81.37 Neigh | 0.044897 | 0.044897 | 0.044897 | 0.0 | 7.01 Comm | 0.019209 | 0.019209 | 0.019209 | 0.0 | 3.00 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.0042076 | 0.0042076 | 0.0042076 | 0.0 | 0.66 Other | | 0.05089 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 270020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270020 -410.30961 -410.30961 -307.69657 3.5466464 5.4763658 -932.11271 -410.30961 0 270100 -410.31417 -410.31417 -12.912821 0.0061177976 -21.406636 -17.337947 -410.31417 0 270200 -410.31421 -410.31421 -2.4876151 -0.23498372 -2.1241927 -5.1036687 -410.31421 0 270300 -410.31421 -410.31421 0.15297543 1.9567548 2.2629959 -3.7608244 -410.31421 0 270400 -410.31421 -410.31421 -0.41278555 -0.88956836 -0.031668353 -0.31711992 -410.31421 0 270500 -410.31421 -410.31421 -0.00045612452 -0.00059067941 -0.00049688844 -0.00028080572 -410.31421 0 270524 -410.31421 -410.31421 -0.0003061954 -0.00034456696 -0.00032457548 -0.00024944377 -410.31421 0 Loop time of 0.52774 on 1 procs for 504 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 = -410.309610861 -410.314211488 -410.314211488 Force two-norm initial, final = 0.841084 4.90606e-07 Force max component initial, final = 0.797708 2.94758e-07 Final line search alpha, max atom move = 1 2.94758e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43983 | 0.43983 | 0.43983 | 0.0 | 83.34 Neigh | 0.028856 | 0.028856 | 0.028856 | 0.0 | 5.47 Comm | 0.015473 | 0.015473 | 0.015473 | 0.0 | 2.93 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.09 Other | | 0.04301 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 270524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270524 -410.37929 -410.37929 -254.21734 -64.897658 41.560378 -739.31474 -410.37929 0 270600 -410.38222 -410.38222 6.6187826 4.5199721 5.080632 10.255744 -410.38222 0 270700 -410.38225 -410.38225 0.82633387 0.32155437 1.4242893 0.73315794 -410.38225 0 270800 -410.38225 -410.38225 1.1256479 1.9335354 0.30211396 1.1412945 -410.38225 0 270900 -410.38225 -410.38225 -0.79079168 -1.7704695 -0.11937646 -0.48252906 -410.38225 0 271000 -410.38225 -410.38225 0.091881943 0.22973734 0.22512093 -0.17921243 -410.38225 0 271100 -410.38225 -410.38225 0.0038912186 0.0036089527 0.004673776 0.0033909271 -410.38225 0 271200 -410.38225 -410.38225 2.9510798e-06 1.3778248e-05 -3.4869242e-05 2.9944233e-05 -410.38225 0 271300 -410.38225 -410.38225 1.5416623e-09 1.7366024e-08 -4.3105758e-08 3.0364721e-08 -410.38225 0 271375 -410.38225 -410.38225 1.3390053e-10 3.8171426e-10 -1.3525762e-09 1.3725636e-09 -410.38225 0 Loop time of 0.864094 on 1 procs for 851 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.379293409 -410.382254376 -410.382254376 Force two-norm initial, final = 0.671243 3.99729e-12 Force max component initial, final = 0.63255 1.17453e-12 Final line search alpha, max atom move = 1 1.17453e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7371 | 0.7371 | 0.7371 | 0.0 | 85.30 Neigh | 0.027094 | 0.027094 | 0.027094 | 0.0 | 3.14 Comm | 0.024574 | 0.024574 | 0.024574 | 0.0 | 2.84 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.10 Other | | 0.07432 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 Neighbor list builds = 57 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271375 -410.42608 -410.42608 -171.37199 -133.00376 93.894583 -475.00678 -410.42608 0 271400 -410.42727 -410.42727 1.4252972 7.718258 -19.28339 15.841024 -410.42727 0 271500 -410.42735 -410.42735 0.1052275 -1.9662949 1.0194385 1.2625389 -410.42735 0 271600 -410.42735 -410.42735 0.39720992 -3.5379143 0.32412515 4.4054189 -410.42735 0 271700 -410.42735 -410.42735 0.26540733 0.24901625 0.27750516 0.26970057 -410.42735 0 271800 -410.42735 -410.42735 0.16336482 0.2646036 0.056072044 0.16941883 -410.42735 0 271900 -410.42735 -410.42735 1.4588815e-06 -4.6285912e-05 1.7100293e-05 3.3562264e-05 -410.42735 0 272000 -410.42735 -410.42735 1.202269e-07 8.7266597e-07 6.1883621e-07 -1.1308215e-06 -410.42735 0 272016 -410.42735 -410.42735 -8.8180003e-07 -6.4074502e-07 -8.9900025e-07 -1.1056548e-06 -410.42735 0 Loop time of 0.629336 on 1 procs for 641 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.426077947 -410.427352841 -410.427352841 Force two-norm initial, final = 0.452442 1.39168e-09 Force max component initial, final = 0.406327 9.45883e-10 Final line search alpha, max atom move = 1 9.45883e-10 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53569 | 0.53569 | 0.53569 | 0.0 | 85.12 Neigh | 0.022515 | 0.022515 | 0.022515 | 0.0 | 3.58 Comm | 0.018101 | 0.018101 | 0.018101 | 0.0 | 2.88 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.10 Other | | 0.05226 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272016 -410.44577 -410.44577 -72.297923 -197.41242 151.92221 -171.40356 -410.44577 0 272100 -410.44599 -410.44599 -2.7524882 -6.809245 -3.4012795 1.9530598 -410.44599 0 272200 -410.446 -410.446 0.64689244 0.21429643 0.14255682 1.5838241 -410.446 0 272300 -410.446 -410.446 0.23066008 0.29083028 0.26352104 0.13762894 -410.446 0 272400 -410.446 -410.446 0.072603687 0.104079 0.04744447 0.066287595 -410.446 0 272500 -410.446 -410.446 0.00013229451 0.00035611689 0.0012707404 -0.0012299737 -410.446 0 272600 -410.446 -410.446 2.5156259e-07 1.9867473e-07 -5.2537057e-06 5.8097188e-06 -410.446 0 272700 -410.446 -410.446 2.6422788e-08 2.7091238e-08 1.5206204e-08 3.6970921e-08 -410.446 0 272800 -410.446 -410.446 7.8432942e-10 -4.11705e-09 1.2876582e-09 5.18238e-09 -410.446 0 272805 -410.446 -410.446 -8.0478299e-10 -1.4921047e-09 -4.4889139e-10 -4.7335292e-10 -410.446 0 Loop time of 0.793541 on 1 procs for 789 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.445766828 -410.445996575 -410.445996575 Force two-norm initial, final = 0.265348 2.1992e-12 Force max component initial, final = 0.168847 1.27629e-12 Final line search alpha, max atom move = 1 1.27629e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69089 | 0.69089 | 0.69089 | 0.0 | 87.06 Neigh | 0.010234 | 0.010234 | 0.010234 | 0.0 | 1.29 Comm | 0.021919 | 0.021919 | 0.021919 | 0.0 | 2.76 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.10 Other | | 0.06953 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272805 -410.4388 -410.4388 21.645076 -254.3582 202.37274 116.92069 -410.4388 0 272900 -410.43892 -410.43892 2.0062138 -0.023404668 0.21232422 5.829722 -410.43892 0 273000 -410.43892 -410.43892 0.60113957 0.90585132 0.40896942 0.48859796 -410.43892 0 273100 -410.43892 -410.43892 0.20450748 0.68271175 0.080419096 -0.14960842 -410.43892 0 273200 -410.43892 -410.43892 -0.12614976 -0.21745609 -0.1094206 -0.05157258 -410.43892 0 273300 -410.43892 -410.43892 -4.4158006e-05 -3.8364779e-05 -8.5168518e-05 -8.9407207e-06 -410.43892 0 273358 -410.43892 -410.43892 1.9498203e-05 1.5102958e-05 2.4573263e-05 1.8818389e-05 -410.43892 0 Loop time of 0.545705 on 1 procs for 553 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.438796994 -410.438924925 -410.438924925 Force two-norm initial, final = 0.29785 3.10072e-08 Force max component initial, final = 0.21754 2.1013e-08 Final line search alpha, max atom move = 1 2.1013e-08 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47251 | 0.47251 | 0.47251 | 0.0 | 86.59 Neigh | 0.00982 | 0.00982 | 0.00982 | 0.0 | 1.80 Comm | 0.015345 | 0.015345 | 0.015345 | 0.0 | 2.81 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.10 Other | | 0.04736 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19754 ave 19754 max 19754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19754 Ave neighs/atom = 170.293 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273358 -410.40988 -410.40988 92.473026 -299.94241 234.98787 342.37362 -410.40988 0 273400 -410.41052 -410.41052 -2.3804962 -6.3999112 4.4461575 -5.187735 -410.41052 0 273500 -410.41054 -410.41054 0.060785619 -1.2525487 0.32321315 1.1116924 -410.41054 0 273600 -410.41054 -410.41054 0.063943213 -0.28172084 -0.017411694 0.49096218 -410.41054 0 273700 -410.41054 -410.41054 0.50759167 0.41794782 0.38077843 0.72404875 -410.41054 0 273800 -410.41054 -410.41054 -0.024178541 -0.016210513 -0.020299292 -0.036025817 -410.41054 0 273900 -410.41054 -410.41054 -0.0086480505 -0.008549059 -0.0086981713 -0.0086969214 -410.41054 0 274000 -410.41054 -410.41054 -0.0029244162 -0.0040564326 -0.0036283991 -0.0010884169 -410.41054 0 274100 -410.41054 -410.41054 8.1429449e-05 9.5679695e-05 7.2446369e-05 7.6162284e-05 -410.41054 0 274200 -410.41054 -410.41054 -9.2442602e-09 -1.780516e-08 -1.0140037e-08 2.1241644e-10 -410.41054 0 274213 -410.41054 -410.41054 -4.9575938e-09 -2.8593208e-09 -2.7735867e-09 -9.239874e-09 -410.41054 0 Loop time of 0.844535 on 1 procs for 855 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.409881577 -410.410540783 -410.410540783 Force two-norm initial, final = 0.449837 1.82359e-11 Force max component initial, final = 0.29282 7.90175e-12 Final line search alpha, max atom move = 1 7.90175e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72797 | 0.72797 | 0.72797 | 0.0 | 86.20 Neigh | 0.019066 | 0.019066 | 0.019066 | 0.0 | 2.26 Comm | 0.023928 | 0.023928 | 0.023928 | 0.0 | 2.83 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.10 Other | | 0.07257 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19762 ave 19762 max 19762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19762 Ave neighs/atom = 170.362 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274213 -410.36562 -410.36562 146.10696 24.4855 -51.210005 465.04538 -410.36562 0 274300 -410.36675 -410.36675 -2.236165 1.4806111 -10.289524 2.1004173 -410.36675 0 274400 -410.36675 -410.36675 -0.053345537 -0.11945045 0.13068189 -0.17126805 -410.36675 0 274500 -410.36675 -410.36675 0.045891874 -0.09934678 0.1002404 0.136782 -410.36675 0 274600 -410.36675 -410.36675 -2.1152678e-05 -0.0045233549 7.5527427e-05 0.0043843694 -410.36675 0 274700 -410.36675 -410.36675 -5.6574103e-05 -0.00018685258 -0.0001304392 0.00014756947 -410.36675 0 274800 -410.36675 -410.36675 1.7972106e-07 2.3617364e-07 1.672967e-07 1.3569284e-07 -410.36675 0 274828 -410.36675 -410.36675 1.3763567e-09 1.1315076e-09 -3.072811e-09 6.0703733e-09 -410.36675 0 Loop time of 0.626311 on 1 procs for 615 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.365622734 -410.366751641 -410.366751641 Force two-norm initial, final = 0.425015 1.64743e-11 Force max component initial, final = 0.397764 5.19157e-12 Final line search alpha, max atom move = 1 5.19157e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5373 | 0.5373 | 0.5373 | 0.0 | 85.79 Neigh | 0.016129 | 0.016129 | 0.016129 | 0.0 | 2.58 Comm | 0.017864 | 0.017864 | 0.017864 | 0.0 | 2.85 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.13 Other | | 0.0541 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274828 -410.31543 -410.31543 153.3109 -312.98337 208.55082 564.36525 -410.31543 0 274900 -410.31708 -410.31708 13.313042 5.4921383 9.9842776 24.46271 -410.31708 0 275000 -410.31709 -410.31709 2.9888658 5.5509784 2.7902683 0.62535051 -410.31709 0 275100 -410.31709 -410.31709 1.2591234 1.3679991 -0.021402537 2.4307736 -410.31709 0 275200 -410.31709 -410.31709 -0.29779187 -0.36261439 -0.4186318 -0.11212941 -410.31709 0 275300 -410.31709 -410.31709 -0.0086960011 -0.015673883 -0.0018680731 -0.008546047 -410.31709 0 275400 -410.31709 -410.31709 -5.5493227e-07 2.8936552e-07 -1.911303e-06 -4.2859373e-08 -410.31709 0 275500 -410.31709 -410.31709 9.8306549e-08 1.183265e-08 3.5644148e-08 2.4744285e-07 -410.31709 0 275580 -410.31709 -410.31709 -2.7900361e-09 -4.8676288e-09 -6.1067719e-09 2.6042923e-09 -410.31709 0 Loop time of 0.768556 on 1 procs for 752 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.315427525 -410.31708793 -410.31708793 Force two-norm initial, final = 0.604764 8.46466e-12 Force max component initial, final = 0.482765 5.22364e-12 Final line search alpha, max atom move = 1 5.22364e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65256 | 0.65256 | 0.65256 | 0.0 | 84.91 Neigh | 0.027543 | 0.027543 | 0.027543 | 0.0 | 3.58 Comm | 0.021991 | 0.021991 | 0.021991 | 0.0 | 2.86 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.11 Other | | 0.06551 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 275580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275580 -410.25903 -410.25903 178.45396 -303.77829 205.44757 633.69261 -410.25903 0 275600 -410.26092 -410.26092 68.824509 -3.2283912 122.98244 86.719478 -410.26092 0 275700 -410.26105 -410.26105 1.8755345 2.3645444 0.65603869 2.6060203 -410.26105 0 275800 -410.26105 -410.26105 0.5649064 0.27509283 1.0958164 0.32380998 -410.26105 0 275900 -410.26105 -410.26105 0.20600439 0.24838615 0.14838713 0.2212399 -410.26105 0 276000 -410.26105 -410.26105 -0.036486181 0.19606443 -0.1991041 -0.10641887 -410.26105 0 276100 -410.26105 -410.26105 -6.9672626e-05 -5.8311201e-05 -8.3851596e-05 -6.6855081e-05 -410.26105 0 276158 -410.26105 -410.26105 -4.9869241e-08 3.8500248e-07 5.780141e-07 -1.1126243e-06 -410.26105 0 Loop time of 0.622108 on 1 procs for 578 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 = -410.259032163 -410.261046554 -410.261046554 Force two-norm initial, final = 0.654568 1.31353e-09 Force max component initial, final = 0.542129 9.51718e-10 Final line search alpha, max atom move = 1 9.51718e-10 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52606 | 0.52606 | 0.52606 | 0.0 | 84.56 Neigh | 0.023569 | 0.023569 | 0.023569 | 0.0 | 3.79 Comm | 0.017997 | 0.017997 | 0.017997 | 0.0 | 2.89 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.10 Other | | 0.05376 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276158 -410.20272 -410.20272 197.79326 -252.08782 190.96278 654.50482 -410.20272 0 276200 -410.2047 -410.2047 -64.385562 -65.132608 -99.826577 -28.197503 -410.2047 0 276300 -410.20476 -410.20476 -2.1053376 -1.9326643 -1.0276818 -3.3556666 -410.20476 0 276400 -410.20476 -410.20476 -3.7197978 -4.3480062 -2.9154892 -3.895898 -410.20476 0 276500 -410.20476 -410.20476 -0.40318063 -0.14861325 0.52423709 -1.5851657 -410.20476 0 276600 -410.20476 -410.20476 0.022434867 0.01195485 0.028638615 0.026711137 -410.20476 0 276700 -410.20476 -410.20476 -0.0066349641 -0.0033074735 -0.0060499446 -0.010547474 -410.20476 0 276800 -410.20476 -410.20476 8.3061218e-05 0.00017526977 -0.00018444433 0.00025835822 -410.20476 0 276864 -410.20476 -410.20476 0.00027614005 0.00028245527 0.00027351421 0.00027245068 -410.20476 0 Loop time of 0.722629 on 1 procs for 706 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 = -410.202724239 -410.204759958 -410.204759958 Force two-norm initial, final = 0.650584 4.11384e-07 Force max component initial, final = 0.560007 2.41763e-07 Final line search alpha, max atom move = 1 2.41763e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61041 | 0.61041 | 0.61041 | 0.0 | 84.47 Neigh | 0.029141 | 0.029141 | 0.029141 | 0.0 | 4.03 Comm | 0.020969 | 0.020969 | 0.020969 | 0.0 | 2.90 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.09 Other | | 0.06128 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 57 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 : 276864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276864 -410.15145 -410.15145 212.65405 -161.27213 168.36567 630.86861 -410.15145 0 276900 -410.15316 -410.15316 -8.7601231 2.9983276 -34.470026 5.191329 -410.15316 0 277000 -410.15323 -410.15323 0.033835015 0.91513206 0.091316325 -0.90494334 -410.15323 0 277100 -410.15324 -410.15324 0.32427937 0.59054 -0.21267778 0.59497589 -410.15324 0 277200 -410.15324 -410.15324 0.091780388 -0.098724076 0.031459784 0.34260546 -410.15324 0 277300 -410.15324 -410.15324 0.001244022 0.0026258914 -0.0011756295 0.0022818041 -410.15324 0 277400 -410.15324 -410.15324 1.6907565e-05 6.6981148e-05 3.5655152e-05 -5.1913605e-05 -410.15324 0 277500 -410.15324 -410.15324 1.8245055e-07 9.1481508e-08 -2.4469821e-07 7.0056835e-07 -410.15324 0 277600 -410.15324 -410.15324 -3.943465e-09 1.3290196e-08 3.8542782e-08 -6.3663373e-08 -410.15324 0 277642 -410.15324 -410.15324 -7.9991751e-09 8.1411467e-10 -1.6399581e-08 -8.4120588e-09 -410.15324 0 Loop time of 0.79178 on 1 procs for 778 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 = -410.151452609 -410.153237035 -410.153237035 Force two-norm initial, final = 0.602222 1.91647e-11 Force max component initial, final = 0.539864 1.40354e-11 Final line search alpha, max atom move = 1 1.40354e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67902 | 0.67902 | 0.67902 | 0.0 | 85.76 Neigh | 0.021371 | 0.021371 | 0.021371 | 0.0 | 2.70 Comm | 0.022718 | 0.022718 | 0.022718 | 0.0 | 2.87 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.11 Other | | 0.06767 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4225 ave 4225 max 4225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 277642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277642 -410.10874 -410.10874 213.7107 -61.055065 139.41146 562.7757 -410.10874 0 277700 -410.11005 -410.11005 -31.447515 -46.743816 6.33916 -53.937888 -410.11005 0 277800 -410.11009 -410.11009 -3.3099674 -2.1070486 -3.2419319 -4.5809215 -410.11009 0 277900 -410.11009 -410.11009 0.25987319 1.7082087 -0.077285109 -0.85130402 -410.11009 0 278000 -410.11009 -410.11009 0.0095027899 0.42574006 -0.48496364 0.087731952 -410.11009 0 278100 -410.11009 -410.11009 0.029308556 0.034655086 0.011479877 0.041790704 -410.11009 0 278200 -410.11009 -410.11009 -0.00015177515 -3.1973611e-05 -0.00020312624 -0.00022022561 -410.11009 0 278300 -410.11009 -410.11009 4.0382977e-07 -8.6497506e-07 2.4902005e-07 1.8274443e-06 -410.11009 0 278400 -410.11009 -410.11009 1.5354331e-08 1.2096135e-07 -1.782021e-07 1.0330374e-07 -410.11009 0 278433 -410.11009 -410.11009 -2.7944496e-09 -2.7799873e-09 -1.3931225e-09 -4.2102389e-09 -410.11009 0 Loop time of 0.758796 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 = -410.108740898 -410.110088306 -410.110088306 Force two-norm initial, final = 0.521605 7.48276e-12 Force max component initial, final = 0.481672 3.60329e-12 Final line search alpha, max atom move = 1 3.60329e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64692 | 0.64692 | 0.64692 | 0.0 | 85.26 Neigh | 0.027466 | 0.027466 | 0.027466 | 0.0 | 3.62 Comm | 0.021471 | 0.021471 | 0.021471 | 0.0 | 2.83 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.10 Other | | 0.06206 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278433 -410.07673 -410.07673 190.66676 11.546523 105.56513 454.88862 -410.07673 0 278500 -410.07755 -410.07755 6.6460003 3.7007901 4.2094317 12.027779 -410.07755 0 278600 -410.07756 -410.07756 -0.38660093 -0.72712415 -0.61186612 0.17918748 -410.07756 0 278700 -410.07756 -410.07756 0.017915908 0.0032018103 -0.022135458 0.07268137 -410.07756 0 278800 -410.07756 -410.07756 2.3041256e-06 2.3819613e-06 6.7089752e-06 -2.1785596e-06 -410.07756 0 278900 -410.07756 -410.07756 1.345729e-08 1.1824819e-07 -7.0624351e-08 -7.2519685e-09 -410.07756 0 278910 -410.07756 -410.07756 3.8411439e-09 -1.7845588e-09 6.2208069e-09 7.0871836e-09 -410.07756 0 Loop time of 0.502151 on 1 procs for 477 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 = -410.076726058 -410.077560757 -410.077560757 Force two-norm initial, final = 0.416692 1.57523e-11 Force max component initial, final = 0.389398 6.0667e-12 Final line search alpha, max atom move = 1 6.0667e-12 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42323 | 0.42323 | 0.42323 | 0.0 | 84.28 Neigh | 0.023125 | 0.023125 | 0.023125 | 0.0 | 4.61 Comm | 0.014394 | 0.014394 | 0.014394 | 0.0 | 2.87 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.09 Other | | 0.04083 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278910 -410.05641 -410.05641 139.78085 34.095449 67.385174 317.86192 -410.05641 0 279000 -410.05678 -410.05678 2.5583378 4.9698645 -0.86732366 3.5724725 -410.05678 0 279100 -410.05678 -410.05678 -0.73323031 -1.3468486 -1.3263238 0.4734815 -410.05678 0 279200 -410.05678 -410.05678 -0.26991788 0.15565815 -0.8967809 -0.068630886 -410.05678 0 279300 -410.05678 -410.05678 -0.14307426 -0.19070101 -0.1666144 -0.071907368 -410.05678 0 279400 -410.05678 -410.05678 -0.00032426582 0.00018440679 -0.00044854272 -0.00070866153 -410.05678 0 279500 -410.05678 -410.05678 -4.1509539e-08 4.2728962e-07 2.7882564e-07 -8.3064387e-07 -410.05678 0 279595 -410.05678 -410.05678 7.3378786e-09 1.0716095e-08 -1.7151582e-08 2.8449123e-08 -410.05678 0 Loop time of 0.714055 on 1 procs for 685 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.056406109 -410.056778799 -410.056778799 Force two-norm initial, final = 0.289695 3.01633e-11 Force max component initial, final = 0.272139 2.43567e-11 Final line search alpha, max atom move = 1 2.43567e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61521 | 0.61521 | 0.61521 | 0.0 | 86.16 Neigh | 0.0163 | 0.0163 | 0.0163 | 0.0 | 2.28 Comm | 0.01973 | 0.01973 | 0.01973 | 0.0 | 2.76 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.10 Other | | 0.06197 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 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 : 279595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279595 -410.04805 -410.04805 74.362018 27.795493 27.752059 167.5385 -410.04805 0 279600 -410.0481 -410.0481 -22.000943 -23.062775 -14.046881 -28.893172 -410.0481 0 279700 -410.04813 -410.04813 -1.0574187 2.0250495 -2.8476171 -2.3496884 -410.04813 0 279800 -410.04813 -410.04813 -0.12204874 0.27965733 0.34943777 -0.99524131 -410.04813 0 279900 -410.04813 -410.04813 0.40232494 0.12761978 0.66899302 0.41036202 -410.04813 0 280000 -410.04813 -410.04813 0.017619744 0.018465345 0.012048485 0.022345402 -410.04813 0 280056 -410.04813 -410.04813 0.0018955336 0.026075047 -0.013335336 -0.0070531099 -410.04813 0 Loop time of 0.496442 on 1 procs for 461 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.048047995 -410.048130811 -410.048130811 Force two-norm initial, final = 0.150729 2.58585e-05 Force max component initial, final = 0.143455 2.23279e-05 Final line search alpha, max atom move = 1 2.23279e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42895 | 0.42895 | 0.42895 | 0.0 | 86.40 Neigh | 0.0095448 | 0.0095448 | 0.0095448 | 0.0 | 1.92 Comm | 0.013818 | 0.013818 | 0.013818 | 0.0 | 2.78 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.10 Other | | 0.04354 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 280056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280056 -410.05154 -410.05154 6.4688615 16.296741 -10.529938 13.639782 -410.05154 0 280100 -410.05157 -410.05157 -0.91827033 1.5583282 -3.0317522 -1.281387 -410.05157 0 280200 -410.05157 -410.05157 -1.0664667 -1.3321207 -0.22355587 -1.6437234 -410.05157 0 280300 -410.05157 -410.05157 -0.025055523 -0.04279465 -0.015006931 -0.017364988 -410.05157 0 280400 -410.05157 -410.05157 -0.0017799063 -0.0030630146 -0.0057860467 0.0035093426 -410.05157 0 280500 -410.05157 -410.05157 2.3586745e-09 -1.891993e-07 -2.324197e-08 2.1951729e-07 -410.05157 0 280565 -410.05157 -410.05157 2.3494982e-08 -7.8863657e-09 4.2955202e-08 3.5416109e-08 -410.05157 0 Loop time of 0.500611 on 1 procs for 509 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.05154454 -410.051565721 -410.051565721 Force two-norm initial, final = 0.0301202 5.26277e-11 Force max component initial, final = 0.0139549 3.6783e-11 Final line search alpha, max atom move = 1 3.6783e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43991 | 0.43991 | 0.43991 | 0.0 | 87.87 Neigh | 0.0034339 | 0.0034339 | 0.0034339 | 0.0 | 0.69 Comm | 0.013694 | 0.013694 | 0.013694 | 0.0 | 2.74 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.10 Other | | 0.04299 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 280565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280565 -410.06656 -410.06656 -62.997453 0.60397352 -47.326097 -142.27024 -410.06656 0 280600 -410.06675 -410.06675 0.42994328 2.4681886 -0.75047187 -0.42788684 -410.06675 0 280700 -410.06675 -410.06675 1.1647479 0.89155492 0.56797471 2.0347142 -410.06675 0 280800 -410.06675 -410.06675 0.20372443 0.34740593 -0.20422674 0.46799409 -410.06675 0 280900 -410.06675 -410.06675 0.23955249 0.21410891 0.053363545 0.45118502 -410.06675 0 281000 -410.06675 -410.06675 -0.000297704 0.0076475534 -0.004532451 -0.0040082144 -410.06675 0 281100 -410.06675 -410.06675 -1.5881639e-06 -4.9457027e-07 -2.0354765e-05 1.6084844e-05 -410.06675 0 281200 -410.06675 -410.06675 1.2818445e-07 2.7644659e-07 4.0187924e-07 -2.9377247e-07 -410.06675 0 281300 -410.06675 -410.06675 -1.4867508e-08 -1.3869701e-08 -1.3049461e-08 -1.7683363e-08 -410.06675 0 281310 -410.06675 -410.06675 1.7614397e-08 1.7432887e-08 1.644258e-08 1.8967724e-08 -410.06675 0 Loop time of 0.749267 on 1 procs for 745 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 = -410.066555277 -410.066751056 -410.066751056 Force two-norm initial, final = 0.142988 3.13185e-11 Force max component initial, final = 0.121826 1.6242e-11 Final line search alpha, max atom move = 1 1.6242e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65424 | 0.65424 | 0.65424 | 0.0 | 87.32 Neigh | 0.0094755 | 0.0094755 | 0.0094755 | 0.0 | 1.26 Comm | 0.020535 | 0.020535 | 0.020535 | 0.0 | 2.74 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.10 Other | | 0.0641 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 281310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281310 -410.09254 -410.09254 -121.72997 7.557884 -80.985192 -291.7626 -410.09254 0 281400 -410.09311 -410.09311 -1.6799983 -0.54506303 -5.4886353 0.99370354 -410.09311 0 281500 -410.09311 -410.09311 -0.86066557 -2.2128105 -0.52499873 0.15581251 -410.09311 0 281600 -410.09311 -410.09311 -2.5043063 -3.108668 -1.5958816 -2.8083693 -410.09311 0 281700 -410.09311 -410.09311 -0.1291133 0.1215828 -0.18108178 -0.32784092 -410.09311 0 281800 -410.09311 -410.09311 -0.10021592 -0.13731847 -0.012759571 -0.1505697 -410.09311 0 281900 -410.09311 -410.09311 -0.00022786215 -9.8087147e-05 -0.0011800646 0.00059456527 -410.09311 0 282000 -410.09311 -410.09311 -8.6901e-05 -3.5393065e-05 -0.00011993039 -0.00010537955 -410.09311 0 282030 -410.09311 -410.09311 -9.338925e-08 2.5376063e-07 3.1588613e-07 -8.4981451e-07 -410.09311 0 Loop time of 0.721859 on 1 procs for 720 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 = -410.09253879 -410.093111702 -410.093111702 Force two-norm initial, final = 0.278718 1.1109e-08 Force max component initial, final = 0.249823 2.35745e-09 Final line search alpha, max atom move = 1 2.35745e-09 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62611 | 0.62611 | 0.62611 | 0.0 | 86.74 Neigh | 0.013658 | 0.013658 | 0.013658 | 0.0 | 1.89 Comm | 0.020003 | 0.020003 | 0.020003 | 0.0 | 2.77 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.10 Other | | 0.06121 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 282030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282030 -410.12864 -410.12864 -157.48572 59.026842 -109.98679 -421.49721 -410.12864 0 282100 -410.12968 -410.12968 -5.6345539 -15.868982 -9.0017073 7.9670278 -410.12968 0 282200 -410.12969 -410.12969 0.3407221 0.054162924 0.25912924 0.70887412 -410.12969 0 282300 -410.12969 -410.12969 0.37464849 0.63242107 0.73518103 -0.24365662 -410.12969 0 282400 -410.12969 -410.12969 0.01054377 0.061873268 0.045359438 -0.075601397 -410.12969 0 282500 -410.12969 -410.12969 -0.015757433 -0.019037595 -0.0040564532 -0.024178252 -410.12969 0 282600 -410.12969 -410.12969 0.00017402983 0.00019261708 -5.4923882e-05 0.00038439629 -410.12969 0 282700 -410.12969 -410.12969 -7.0552244e-07 -6.9574124e-07 1.0361525e-06 -2.4569785e-06 -410.12969 0 282800 -410.12969 -410.12969 3.7296521e-09 7.7816587e-09 -4.8674416e-09 8.2747391e-09 -410.12969 0 282810 -410.12969 -410.12969 -1.1732695e-08 -3.6690797e-08 4.5985271e-08 -4.4492558e-08 -410.12969 0 Loop time of 0.808968 on 1 procs for 780 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.128635197 -410.129693651 -410.129693651 Force two-norm initial, final = 0.399574 6.40249e-11 Force max component initial, final = 0.360871 3.93663e-11 Final line search alpha, max atom move = 1 3.93663e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69422 | 0.69422 | 0.69422 | 0.0 | 85.82 Neigh | 0.022516 | 0.022516 | 0.022516 | 0.0 | 2.78 Comm | 0.022568 | 0.022568 | 0.022568 | 0.0 | 2.79 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.11 Other | | 0.0686 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 282810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282810 -410.17329 -410.17329 -174.00802 134.99584 -135.24501 -521.77491 -410.17329 0 282900 -410.17481 -410.17481 -12.319446 -8.1685735 -19.261569 -9.5281946 -410.17481 0 283000 -410.17483 -410.17483 0.16545112 0.016151555 0.26054878 0.21965302 -410.17483 0 283100 -410.17483 -410.17483 -0.0040895297 -0.020466982 -0.015632683 0.023831076 -410.17483 0 283200 -410.17483 -410.17483 -7.9391791e-05 0.00022144093 -5.6447883e-05 -0.00040316842 -410.17483 0 283300 -410.17483 -410.17483 3.4735833e-08 1.7205842e-07 -9.1991931e-08 2.4141012e-08 -410.17483 0 283346 -410.17483 -410.17483 6.9667418e-09 7.3641412e-09 1.7210522e-08 -3.6744378e-09 -410.17483 0 Loop time of 0.674989 on 1 procs for 536 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.173289797 -410.174829996 -410.174829996 Force two-norm initial, final = 0.501178 1.74936e-11 Force max component initial, final = 0.446664 1.47313e-11 Final line search alpha, max atom move = 1 1.47313e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57093 | 0.57093 | 0.57093 | 0.0 | 84.58 Neigh | 0.032901 | 0.032901 | 0.032901 | 0.0 | 4.87 Comm | 0.015982 | 0.015982 | 0.015982 | 0.0 | 2.37 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.08 Other | | 0.05455 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 283346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283346 -410.2239 -410.2239 -179.48514 204.16294 -157.3192 -585.29916 -410.2239 0 283400 -410.22573 -410.22573 3.6341286 -26.805786 -5.9588234 43.666995 -410.22573 0 283500 -410.2258 -410.2258 0.71255244 -2.5063996 4.6173928 0.026664125 -410.2258 0 283600 -410.2258 -410.2258 2.080602 2.8743804 2.4950143 0.87241134 -410.2258 0 283700 -410.2258 -410.2258 -1.0908776 -1.1062542 -1.1709319 -0.99544663 -410.2258 0 283790 -410.2258 -410.2258 0.00062326797 -0.0026450124 -0.00059935879 0.0051141751 -410.2258 0 Loop time of 0.491338 on 1 procs for 444 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.223900916 -410.225799024 -410.225799024 Force two-norm initial, final = 0.57368 5.89535e-06 Force max component initial, final = 0.500966 4.37784e-06 Final line search alpha, max atom move = 1 4.37784e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39496 | 0.39496 | 0.39496 | 0.0 | 80.38 Neigh | 0.04159 | 0.04159 | 0.04159 | 0.0 | 8.46 Comm | 0.014897 | 0.014897 | 0.014897 | 0.0 | 3.03 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.09 Other | | 0.03938 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283790 -410.2765 -410.2765 -177.40902 246.67544 -175.66462 -603.23787 -410.2765 0 283800 -410.27815 -410.27815 -82.6474 46.688356 -171.14323 -123.48732 -410.27815 0 283900 -410.27849 -410.27849 1.4359164 4.0604356 -1.4203251 1.6676385 -410.27849 0 284000 -410.27849 -410.27849 1.6139352 0.64819672 1.6698084 2.5238003 -410.27849 0 284100 -410.27849 -410.27849 0.25189955 -0.17520396 -0.011369933 0.94227254 -410.27849 0 284200 -410.27849 -410.27849 0.00510021 0.0087307064 0.013865694 -0.0072957707 -410.27849 0 284300 -410.27849 -410.27849 0.00044478084 0.00059933504 0.00026639386 0.00046861362 -410.27849 0 284400 -410.27849 -410.27849 1.2760361e-08 3.6396715e-06 5.0563735e-06 -8.6577639e-06 -410.27849 0 284500 -410.27849 -410.27849 6.0766842e-09 1.7601344e-08 -3.117147e-08 3.1800179e-08 -410.27849 0 284533 -410.27849 -410.27849 2.4068023e-09 -4.2337789e-09 7.5308504e-09 3.9233353e-09 -410.27849 0 Loop time of 0.784672 on 1 procs for 743 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 = -410.276497855 -410.27849406 -410.27849406 Force two-norm initial, final = 0.603002 1.23045e-11 Force max component initial, final = 0.516237 6.44429e-12 Final line search alpha, max atom move = 1 6.44429e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67236 | 0.67236 | 0.67236 | 0.0 | 85.69 Neigh | 0.022123 | 0.022123 | 0.022123 | 0.0 | 2.82 Comm | 0.021839 | 0.021839 | 0.021839 | 0.0 | 2.78 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.10 Other | | 0.06741 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 284533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284533 -410.32558 -410.32558 -159.38767 266.65787 -186.74069 -558.0802 -410.32558 0 284600 -410.32722 -410.32722 33.725163 45.735778 12.406184 43.033528 -410.32722 0 284700 -410.32728 -410.32728 4.0784274 3.2225589 7.0267905 1.9859327 -410.32728 0 284800 -410.32728 -410.32728 0.10035924 -0.5608678 0.29036541 0.57158009 -410.32728 0 284900 -410.32728 -410.32728 -0.10274548 -0.096943828 -0.089222474 -0.12207015 -410.32728 0 285000 -410.32728 -410.32728 -4.3843356e-06 9.2530182e-07 -2.8701814e-06 -1.1208127e-05 -410.32728 0 285100 -410.32728 -410.32728 -1.6699333e-08 -2.0335201e-08 1.1495259e-08 -4.1258058e-08 -410.32728 0 285131 -410.32728 -410.32728 -1.7040618e-08 -1.6126389e-08 -1.9282716e-08 -1.5712749e-08 -410.32728 0 Loop time of 0.619363 on 1 procs for 598 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.325582333 -410.327281755 -410.327281755 Force two-norm initial, final = 0.574774 3.2817e-11 Force max component initial, final = 0.477515 1.64987e-11 Final line search alpha, max atom move = 1 1.64987e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50898 | 0.50898 | 0.50898 | 0.0 | 82.18 Neigh | 0.041893 | 0.041893 | 0.041893 | 0.0 | 6.76 Comm | 0.018207 | 0.018207 | 0.018207 | 0.0 | 2.94 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.09 Other | | 0.04959 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 285131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285131 -410.36424 -410.36424 -114.68854 270.32818 -183.7822 -430.61161 -410.36424 0 285200 -410.36525 -410.36525 1.3431289 5.1351517 1.700895 -2.8066601 -410.36525 0 285300 -410.36526 -410.36526 1.0701168 0.21007768 2.8265323 0.17374031 -410.36526 0 285400 -410.36526 -410.36526 0.57729747 1.496917 0.54176296 -0.30678755 -410.36526 0 285500 -410.36527 -410.36527 0.016755859 -0.36230656 0.30876035 0.10381379 -410.36527 0 285600 -410.36527 -410.36527 -0.096032021 0.065055078 0.023712473 -0.37686361 -410.36527 0 285700 -410.36527 -410.36527 -0.010527291 0.0039573164 -0.026053439 -0.0094857515 -410.36527 0 285800 -410.36527 -410.36527 -0.014728243 0.020331921 0.020258813 -0.084775463 -410.36527 0 285900 -410.36527 -410.36527 -0.0015557364 -0.002098156 -0.0007895473 -0.0017795059 -410.36527 0 286000 -410.36527 -410.36527 2.2346085e-08 1.9647161e-07 -1.1971073e-07 -9.7226241e-09 -410.36527 0 286022 -410.36527 -410.36527 -3.5224176e-08 -4.4235148e-08 -2.3404319e-08 -3.8033061e-08 -410.36527 0 Loop time of 0.960378 on 1 procs for 891 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.364244027 -410.36526511 -410.36526511 Force two-norm initial, final = 0.477849 5.50665e-11 Force max component initial, final = 0.368396 3.78297e-11 Final line search alpha, max atom move = 1 3.78297e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81708 | 0.81708 | 0.81708 | 0.0 | 85.08 Neigh | 0.033736 | 0.033736 | 0.033736 | 0.0 | 3.51 Comm | 0.02707 | 0.02707 | 0.02707 | 0.0 | 2.82 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.10 Other | | 0.08139 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 286022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286022 -410.38494 -410.38494 -40.857638 255.91425 -162.59252 -215.89464 -410.38494 0 286100 -410.38523 -410.38523 -1.4409664 8.431163 -4.521918 -8.2321441 -410.38523 0 286200 -410.38523 -410.38523 2.7206541 2.8338163 3.2208303 2.1073158 -410.38523 0 286300 -410.38523 -410.38523 -0.12194388 -0.073471322 -0.12565145 -0.16670888 -410.38523 0 286400 -410.38523 -410.38523 -0.0088383626 0.0017171213 -0.015148067 -0.013084142 -410.38523 0 286439 -410.38523 -410.38523 0.00044447397 -0.0027396598 -0.0010226551 0.0050957369 -410.38523 0 Loop time of 0.431039 on 1 procs for 417 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.384938796 -410.385232328 -410.385232328 Force two-norm initial, final = 0.324212 5.56821e-06 Force max component initial, final = 0.218917 4.35943e-06 Final line search alpha, max atom move = 1 4.35943e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37074 | 0.37074 | 0.37074 | 0.0 | 86.01 Neigh | 0.011904 | 0.011904 | 0.011904 | 0.0 | 2.76 Comm | 0.011926 | 0.011926 | 0.011926 | 0.0 | 2.77 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.10 Other | | 0.03597 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 286439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286439 -410.38147 -410.38147 52.686207 217.78155 -126.51069 66.787752 -410.38147 0 286500 -410.38156 -410.38156 -0.70822011 -0.82032028 0.10723542 -1.4115755 -410.38156 0 286600 -410.38156 -410.38156 -0.9866795 -0.25516482 -1.5494693 -1.1554044 -410.38156 0 286700 -410.38156 -410.38156 -0.3316042 0.044625487 -0.66443291 -0.37500519 -410.38156 0 286800 -410.38156 -410.38156 1.2264593 6.3284198 -1.4422774 -1.2067646 -410.38156 0 286900 -410.38156 -410.38156 0.053325196 0.054984763 0.046178942 0.058811882 -410.38156 0 287000 -410.38156 -410.38156 -0.0032778693 -0.0088012836 -0.00027703031 -0.00075529403 -410.38156 0 287100 -410.38156 -410.38156 2.3891859e-05 8.6583391e-05 8.2622883e-07 -1.5734044e-05 -410.38156 0 287200 -410.38156 -410.38156 2.5712374e-06 2.2459597e-06 3.9417526e-06 1.5259998e-06 -410.38156 0 287246 -410.38156 -410.38156 3.6163577e-09 1.2685281e-09 4.8199689e-09 4.760576e-09 -410.38156 0 Loop time of 0.827886 on 1 procs for 807 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.381472735 -410.381560341 -410.381560341 Force two-norm initial, final = 0.225464 9.44328e-12 Force max component initial, final = 0.18629 4.12369e-12 Final line search alpha, max atom move = 1 4.12369e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72916 | 0.72916 | 0.72916 | 0.0 | 88.07 Neigh | 0.004039 | 0.004039 | 0.004039 | 0.0 | 0.49 Comm | 0.022202 | 0.022202 | 0.022202 | 0.0 | 2.68 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.10 Other | | 0.07155 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 287246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287246 -410.35141 -410.35141 149.64003 154.98359 -83.529292 377.46579 -410.35141 0 287300 -410.35218 -410.35218 -15.465777 -30.889921 -19.6027 4.0952906 -410.35218 0 287400 -410.35221 -410.35221 -1.036546 -0.74870507 -1.5294213 -0.83151174 -410.35221 0 287500 -410.35221 -410.35221 -0.60462588 -0.67674947 -1.0495486 -0.08757953 -410.35221 0 287600 -410.35221 -410.35221 -0.15862105 -0.056952113 -0.29698355 -0.12192748 -410.35221 0 287700 -410.35221 -410.35221 -0.059837164 -0.12118728 -0.026587617 -0.031736595 -410.35221 0 287800 -410.35221 -410.35221 -0.0050055857 -0.0099720578 -0.0057661282 0.00072142889 -410.35221 0 287815 -410.35221 -410.35221 -0.01042917 -0.0012704842 -0.026968311 -0.0030487158 -410.35221 0 Loop time of 0.607697 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 = -410.351405738 -410.352206819 -410.352206819 Force two-norm initial, final = 0.374678 2.39805e-05 Force max component initial, final = 0.322896 2.30744e-05 Final line search alpha, max atom move = 1 2.30744e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51629 | 0.51629 | 0.51629 | 0.0 | 84.96 Neigh | 0.022812 | 0.022812 | 0.022812 | 0.0 | 3.75 Comm | 0.017061 | 0.017061 | 0.017061 | 0.0 | 2.81 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.10 Other | | 0.05081 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287815 -410.29717 -410.29717 232.12872 73.327089 -43.248239 666.30731 -410.29717 0 287900 -410.29944 -410.29944 -0.51509035 -1.5875038 -0.63578493 0.67801763 -410.29944 0 288000 -410.29945 -410.29945 0.060370646 -0.39638555 0.24149227 0.33600521 -410.29945 0 288100 -410.29945 -410.29945 0.067267405 0.020968535 0.13652729 0.044306389 -410.29945 0 288200 -410.29945 -410.29945 -0.086023516 -0.13945786 -0.078060007 -0.04055268 -410.29945 0 288251 -410.29945 -410.29945 -0.0013841969 -0.0019186209 -0.00089420535 -0.0013397645 -410.29945 0 Loop time of 0.510762 on 1 procs for 436 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.297167252 -410.299445127 -410.299445127 Force two-norm initial, final = 0.607905 2.17052e-06 Force max component initial, final = 0.570046 1.64184e-06 Final line search alpha, max atom move = 1 1.64184e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42631 | 0.42631 | 0.42631 | 0.0 | 83.47 Neigh | 0.031571 | 0.031571 | 0.031571 | 0.0 | 6.18 Comm | 0.013936 | 0.013936 | 0.013936 | 0.0 | 2.73 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.09 Other | | 0.03839 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 288251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288251 -410.22488 -410.22488 285.32416 -18.77542 -13.89998 888.64789 -410.22488 0 288300 -410.22865 -410.22865 -74.283962 -46.26136 -152.33713 -24.253401 -410.22865 0 288400 -410.22876 -410.22876 1.0009353 0.52877751 0.94345101 1.5305773 -410.22876 0 288500 -410.22876 -410.22876 0.018796233 -0.026427485 0.37605135 -0.29323516 -410.22876 0 288600 -410.22876 -410.22876 0.0072546066 0.0073251455 0.0064489782 0.007989696 -410.22876 0 288700 -410.22876 -410.22876 3.4892128e-06 2.8723255e-05 9.4186534e-06 -2.767427e-05 -410.22876 0 288800 -410.22876 -410.22876 4.6782023e-08 -6.2906482e-08 2.6694436e-07 -6.3691804e-08 -410.22876 0 288869 -410.22876 -410.22876 -1.7104253e-09 -3.034116e-09 -6.6747628e-09 4.577603e-09 -410.22876 0 Loop time of 0.657018 on 1 procs for 618 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 = -410.224875286 -410.228758136 -410.228758136 Force two-norm initial, final = 0.804682 8.55358e-12 Force max component initial, final = 0.760399 5.71279e-12 Final line search alpha, max atom move = 1 5.71279e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54535 | 0.54535 | 0.54535 | 0.0 | 83.00 Neigh | 0.032495 | 0.032495 | 0.032495 | 0.0 | 4.95 Comm | 0.018427 | 0.018427 | 0.018427 | 0.0 | 2.80 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.09 Other | | 0.06 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288869 -410.14174 -410.14174 304.80451 -111.21023 0.32819536 1025.2956 -410.14174 0 288900 -410.14654 -410.14654 -5.349519 -24.488183 13.122684 -4.6830572 -410.14654 0 289000 -410.14675 -410.14675 2.525044 0.0070550397 2.2269056 5.3411713 -410.14675 0 289100 -410.14675 -410.14675 1.438314 -0.3646049 1.7802608 2.8992861 -410.14675 0 289200 -410.14675 -410.14675 0.76299669 0.4988474 0.19046535 1.5996773 -410.14675 0 289300 -410.14675 -410.14675 -0.11643332 -0.10154283 -0.16311156 -0.084645564 -410.14675 0 289400 -410.14675 -410.14675 -0.018330836 -0.032007909 -0.0055737995 -0.0174108 -410.14675 0 289500 -410.14675 -410.14675 -0.044118806 -0.029029302 -0.031495283 -0.071831832 -410.14675 0 289600 -410.14675 -410.14675 0.036890968 0.013951698 0.059020727 0.03770048 -410.14675 0 289700 -410.14675 -410.14675 3.7696816e-06 5.0695139e-06 1.8767613e-06 4.3627696e-06 -410.14675 0 289800 -410.14675 -410.14675 -1.2372159e-08 -2.5680606e-08 -2.015384e-08 8.7179683e-09 -410.14675 0 289827 -410.14675 -410.14675 5.519707e-10 5.5543346e-10 6.2869079e-10 4.7178786e-10 -410.14675 0 Loop time of 1.00249 on 1 procs for 958 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.141735955 -410.14674797 -410.14674797 Force two-norm initial, final = 0.932863 1.94877e-12 Force max component initial, final = 0.877517 5.38193e-13 Final line search alpha, max atom move = 1 5.38193e-13 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86807 | 0.86807 | 0.86807 | 0.0 | 86.59 Neigh | 0.020363 | 0.020363 | 0.020363 | 0.0 | 2.03 Comm | 0.027514 | 0.027514 | 0.027514 | 0.0 | 2.74 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.10 Other | | 0.08539 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 289827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289827 -410.05418 -410.05418 303.92533 -183.83209 4.8067555 1090.8013 -410.05418 0 289900 -410.05961 -410.05961 -2.8994419 -0.65561056 -6.9141444 -1.1285708 -410.05961 0 290000 -410.05967 -410.05967 -7.678397 -2.2965023 -13.089558 -7.6491304 -410.05967 0 290100 -410.05967 -410.05967 -1.7625347 -2.412795 0.023306442 -2.8981155 -410.05967 0 290200 -410.05967 -410.05967 -0.028265829 -0.055153412 -0.10580535 0.076161274 -410.05967 0 290300 -410.05967 -410.05967 0.12842589 0.20022299 0.15606371 0.02899096 -410.05967 0 290400 -410.05967 -410.05967 0.00068463323 0.0052438285 -0.0077445558 0.0045546269 -410.05967 0 290500 -410.05967 -410.05967 -0.003256987 0.0092425505 0.032382341 -0.051395853 -410.05967 0 290600 -410.05967 -410.05967 8.4370149e-05 0.00013488935 3.1052785e-05 8.7168308e-05 -410.05967 0 290680 -410.05967 -410.05967 -1.0906881e-07 -9.1129213e-08 -7.0476075e-08 -1.6560115e-07 -410.05967 0 Loop time of 0.878306 on 1 procs for 853 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.054176854 -410.05966906 -410.05966906 Force two-norm initial, final = 0.998864 1.73437e-10 Force max component initial, final = 0.933801 1.41736e-10 Final line search alpha, max atom move = 1 1.41736e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74686 | 0.74686 | 0.74686 | 0.0 | 85.03 Neigh | 0.033434 | 0.033434 | 0.033434 | 0.0 | 3.81 Comm | 0.024654 | 0.024654 | 0.024654 | 0.0 | 2.81 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.09 Other | | 0.07236 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 290680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290680 -409.96769 -409.96769 301.74865 -212.78275 11.067865 1106.9608 -409.96769 0 290700 -409.97263 -409.97263 -8.6873418 -4.0851796 -14.602674 -7.3741722 -409.97263 0 290800 -409.97313 -409.97313 2.1278613 2.3489747 2.1973407 1.8372686 -409.97313 0 290900 -409.97313 -409.97313 -0.12656749 -1.4383562 -0.3520265 1.4106803 -409.97313 0 291000 -409.97313 -409.97313 -0.1075588 -0.35373004 -1.1186219 1.1496756 -409.97313 0 291100 -409.97313 -409.97313 -0.082160445 -0.36369903 -0.14209306 0.25931075 -409.97313 0 291200 -409.97313 -409.97313 -0.00067686295 0.0065226879 -0.0055125249 -0.0030407519 -409.97313 0 291300 -409.97313 -409.97313 -1.8220715e-05 -9.942494e-05 6.0723106e-05 -1.596031e-05 -409.97313 0 291400 -409.97313 -409.97313 -5.5818877e-10 2.072738e-07 -2.4185023e-07 3.2901855e-08 -409.97313 0 291500 -409.97313 -409.97313 1.5946463e-08 1.8111812e-08 6.886367e-09 2.2841211e-08 -409.97313 0 291506 -409.97313 -409.97313 8.1908436e-08 1.0935349e-07 6.1001617e-08 7.53702e-08 -409.97313 0 Loop time of 0.824423 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 = -409.967688977 -409.973130721 -409.973130721 Force two-norm initial, final = 1.01546 1.26544e-10 Force max component initial, final = 0.947863 9.36825e-11 Final line search alpha, max atom move = 1 9.36825e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70734 | 0.70734 | 0.70734 | 0.0 | 85.80 Neigh | 0.025464 | 0.025464 | 0.025464 | 0.0 | 3.09 Comm | 0.022938 | 0.022938 | 0.022938 | 0.0 | 2.78 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.09 Other | | 0.0678 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 291506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291506 -409.88711 -409.88711 302.86941 -194.28656 22.648922 1080.2459 -409.88711 0 291600 -409.89208 -409.89208 -4.3532981 2.8956025 -29.337334 13.381837 -409.89208 0 291700 -409.89209 -409.89209 -0.32706599 -0.37940483 -0.424216 -0.17757714 -409.89209 0 291800 -409.8921 -409.8921 0.067213353 0.28447232 -0.18840436 0.1055721 -409.8921 0 291900 -409.8921 -409.8921 -0.085586252 0.21824396 -0.13994159 -0.33506113 -409.8921 0 292000 -409.8921 -409.8921 -0.0029083481 0.0020707445 -0.0076462301 -0.0031495588 -409.8921 0 292100 -409.8921 -409.8921 -0.00012572904 -0.0001866436 -7.0349672e-05 -0.00012019384 -409.8921 0 292200 -409.8921 -409.8921 -6.537346e-05 -5.4439642e-05 -3.6710603e-05 -0.00010497014 -409.8921 0 292220 -409.8921 -409.8921 -4.0210287e-06 -2.0907506e-06 -5.8994444e-06 -4.0728912e-06 -409.8921 0 Loop time of 0.770776 on 1 procs for 714 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.887113701 -409.892095315 -409.892095315 Force two-norm initial, final = 0.986596 6.98189e-09 Force max component initial, final = 0.925219 5.05399e-09 Final line search alpha, max atom move = 1 5.05399e-09 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64813 | 0.64813 | 0.64813 | 0.0 | 84.09 Neigh | 0.036836 | 0.036836 | 0.036836 | 0.0 | 4.78 Comm | 0.021972 | 0.021972 | 0.021972 | 0.0 | 2.85 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.09 Other | | 0.06301 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292220 -409.81629 -409.81629 295.87693 -149.68172 31.323659 1005.9889 -409.81629 0 292300 -409.82044 -409.82044 21.760803 26.882114 17.638352 20.761943 -409.82044 0 292400 -409.82047 -409.82047 -3.2395448 -2.5546235 -1.8531879 -5.3108228 -409.82047 0 292500 -409.82047 -409.82047 -0.48302064 -0.76553284 0.037423651 -0.72095271 -409.82047 0 292600 -409.82047 -409.82047 -0.18980748 -0.94766152 0.23282829 0.14541077 -409.82047 0 292700 -409.82047 -409.82047 -0.037814202 0.098020297 -0.16877687 -0.042686036 -409.82047 0 292800 -409.82047 -409.82047 -0.00070662976 -0.0042633003 -0.002412179 0.00455559 -409.82047 0 292900 -409.82047 -409.82047 -5.1002286e-06 1.7992396e-05 -2.1739306e-05 -1.1553776e-05 -409.82047 0 292994 -409.82047 -409.82047 -3.7564118e-08 -1.0627723e-07 -3.6464663e-08 3.0049537e-08 -409.82047 0 Loop time of 0.83506 on 1 procs for 774 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 = -409.816288415 -409.820469604 -409.820469604 Force two-norm initial, final = 0.912693 1.57724e-10 Force max component initial, final = 0.861846 9.10874e-11 Final line search alpha, max atom move = 1 9.10874e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70565 | 0.70565 | 0.70565 | 0.0 | 84.50 Neigh | 0.027515 | 0.027515 | 0.027515 | 0.0 | 3.30 Comm | 0.02272 | 0.02272 | 0.02272 | 0.0 | 2.72 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.09 Other | | 0.07825 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 292994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292994 -409.75729 -409.75729 268.0869 -105.54227 27.337314 882.46565 -409.75729 0 293000 -409.75953 -409.75953 48.603222 132.56538 41.987493 -28.743202 -409.75953 0 293100 -409.76044 -409.76044 4.7569521 0.16878296 6.112968 7.9891052 -409.76044 0 293200 -409.76044 -409.76044 2.4670566 4.7170242 1.8400123 0.84413324 -409.76044 0 293300 -409.76044 -409.76044 0.84273452 -0.0146269 -0.053871921 2.5967024 -409.76044 0 293400 -409.76044 -409.76044 0.71300088 0.88975081 0.52880413 0.7204477 -409.76044 0 293500 -409.76044 -409.76044 0.065658567 -0.046359895 0.12139527 0.12194032 -409.76044 0 293600 -409.76044 -409.76044 -0.24085305 -0.20881924 -0.24880964 -0.26493027 -409.76044 0 293700 -409.76044 -409.76044 0.041131343 0.040436899 0.042550937 0.040406194 -409.76044 0 293800 -409.76044 -409.76044 -0.02853127 -0.067795659 -0.024037216 0.0062390659 -409.76044 0 293900 -409.76044 -409.76044 -2.55464e-05 -6.289627e-07 4.8950659e-05 -0.00012496089 -409.76044 0 294000 -409.76044 -409.76044 9.2197432e-06 1.9903692e-05 1.2277193e-05 -4.5216555e-06 -409.76044 0 294100 -409.76044 -409.76044 -1.4806929e-08 -2.2985709e-07 -1.7057279e-07 3.560091e-07 -409.76044 0 294181 -409.76044 -409.76044 -1.4379353e-09 -5.4382588e-10 4.5244616e-10 -4.2224261e-09 -409.76044 0 Loop time of 1.3242 on 1 procs for 1187 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.757288513 -409.760439794 -409.760439794 Force two-norm initial, final = 0.796492 6.44181e-12 Force max component initial, final = 0.756222 3.618e-12 Final line search alpha, max atom move = 1 3.618e-12 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1372 | 1.1372 | 1.1372 | 0.0 | 85.88 Neigh | 0.033204 | 0.033204 | 0.033204 | 0.0 | 2.51 Comm | 0.036754 | 0.036754 | 0.036754 | 0.0 | 2.78 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.02 Modify | 0.0012527 | 0.0012527 | 0.0012527 | 0.0 | 0.09 Other | | 0.1155 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 294181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294181 -409.71028 -409.71028 219.31503 -77.253457 11.493903 723.70464 -409.71028 0 294200 -409.71216 -409.71216 105.95289 -49.792137 109.15529 258.49551 -409.71216 0 294300 -409.71237 -409.71237 -2.0714974 -2.3059969 -0.57641504 -3.3320802 -409.71237 0 294400 -409.71238 -409.71238 0.14142773 -0.56820809 -0.49425436 1.4867456 -409.71238 0 294500 -409.71238 -409.71238 0.21423627 0.23215957 0.25315518 0.15739408 -409.71238 0 294600 -409.71238 -409.71238 -0.012579032 -0.0073694945 -0.017397632 -0.012969971 -409.71238 0 294700 -409.71238 -409.71238 3.1493705e-05 4.6489776e-05 6.5291197e-05 -1.7299858e-05 -409.71238 0 294800 -409.71238 -409.71238 -3.4060571e-07 -2.1235878e-06 -1.3480242e-06 2.4497949e-06 -409.71238 0 294900 -409.71238 -409.71238 -1.4620274e-08 -2.1214905e-08 -1.9101634e-08 -3.5442835e-09 -409.71238 0 295000 -409.71238 -409.71238 -1.8406801e-08 -1.9437181e-08 -4.4487939e-08 8.7047175e-09 -409.71238 0 295002 -409.71238 -409.71238 -1.6858559e-09 -4.5335839e-10 -2.5809636e-09 -2.0232456e-09 -409.71238 0 Loop time of 0.880093 on 1 procs for 821 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.71028347 -409.712377653 -409.712377653 Force two-norm initial, final = 0.651386 6.17393e-12 Force max component initial, final = 0.620324 2.21274e-12 Final line search alpha, max atom move = 1 2.21274e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74905 | 0.74905 | 0.74905 | 0.0 | 85.11 Neigh | 0.03112 | 0.03112 | 0.03112 | 0.0 | 3.54 Comm | 0.024808 | 0.024808 | 0.024808 | 0.0 | 2.82 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.09 Other | | 0.07412 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 295002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295002 -409.67467 -409.67467 165.13358 -53.642522 -2.9662546 552.00953 -409.67467 0 295100 -409.67587 -409.67587 2.0007958 -2.444483 8.0597031 0.38716741 -409.67587 0 295200 -409.67587 -409.67587 -0.5352605 -0.22966799 0.16106279 -1.5371763 -409.67587 0 295300 -409.67587 -409.67587 -1.2021006 -1.0809259 0.64408387 -3.1694596 -409.67587 0 295400 -409.67587 -409.67587 0.010483007 -0.042876028 -0.046744207 0.12106926 -409.67587 0 295500 -409.67587 -409.67587 -0.0026901086 0.012762383 0.0062094878 -0.027042197 -409.67587 0 295600 -409.67587 -409.67587 -0.0004638966 -0.00040480731 -0.0003259359 -0.00066094658 -409.67587 0 295700 -409.67587 -409.67587 -5.4890574e-05 -5.0323111e-05 -4.8525591e-05 -6.5823022e-05 -409.67587 0 295800 -409.67587 -409.67587 -2.0113999e-08 2.0918333e-07 -4.6850176e-08 -2.2267515e-07 -409.67587 0 295848 -409.67587 -409.67587 -3.7607857e-09 -1.8781688e-09 -3.2553523e-09 -6.1488361e-09 -409.67587 0 Loop time of 0.876477 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.674666791 -409.675872984 -409.675872984 Force two-norm initial, final = 0.495809 8.65177e-12 Force max component initial, final = 0.473251 5.27121e-12 Final line search alpha, max atom move = 1 5.27121e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7544 | 0.7544 | 0.7544 | 0.0 | 86.07 Neigh | 0.022662 | 0.022662 | 0.022662 | 0.0 | 2.59 Comm | 0.024478 | 0.024478 | 0.024478 | 0.0 | 2.79 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.10 Other | | 0.07393 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 295848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295848 -409.65045 -409.65045 113.40725 -28.999518 -8.3650236 377.5863 -409.65045 0 295900 -409.651 -409.651 -6.7122428 -5.0423892 -9.4352784 -5.6590607 -409.651 0 296000 -409.65101 -409.65101 1.6447742 0.55625861 3.5585924 0.81947159 -409.65101 0 296100 -409.65101 -409.65101 2.5046254 1.2780277 0.85627035 5.3795782 -409.65101 0 296200 -409.65101 -409.65101 0.33205385 2.5676599 -0.79884861 -0.77264977 -409.65101 0 296300 -409.65101 -409.65101 0.033068004 0.041953094 -0.071978163 0.12922908 -409.65101 0 296400 -409.65101 -409.65101 0.019193976 0.040090531 -0.094543556 0.11203495 -409.65101 0 296500 -409.65101 -409.65101 0.02201191 0.034205739 0.020991557 0.010838435 -409.65101 0 296512 -409.65101 -409.65101 0.0011761631 -0.0016054826 -0.0015545547 0.0066885266 -409.65101 0 Loop time of 0.667699 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 = -409.650454437 -409.651011025 -409.651011025 Force two-norm initial, final = 0.338165 7.86621e-06 Force max component initial, final = 0.323764 5.73488e-06 Final line search alpha, max atom move = 1 5.73488e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57396 | 0.57396 | 0.57396 | 0.0 | 85.96 Neigh | 0.017827 | 0.017827 | 0.017827 | 0.0 | 2.67 Comm | 0.018918 | 0.018918 | 0.018918 | 0.0 | 2.83 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.09 Other | | 0.05626 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296512 -409.63853 -409.63853 63.394344 -5.426288 -7.0461954 202.65551 -409.63853 0 296600 -409.63868 -409.63868 -0.35887176 -0.31086992 -0.72439695 -0.041348423 -409.63868 0 296700 -409.63868 -409.63868 0.86590121 1.2293306 0.022948546 1.3454245 -409.63868 0 296800 -409.63868 -409.63868 0.045575447 -0.0103388 0.08225759 0.064807551 -409.63868 0 296900 -409.63868 -409.63868 -0.0053415274 -0.0032971249 -0.0030656688 -0.0096617884 -409.63868 0 297000 -409.63868 -409.63868 -2.6479752e-06 -4.5197285e-05 4.8771534e-05 -1.1518174e-05 -409.63868 0 297100 -409.63868 -409.63868 7.885253e-09 7.0188968e-09 1.2381582e-08 4.2552799e-09 -409.63868 0 297103 -409.63868 -409.63868 -6.0414393e-09 1.6305262e-08 -3.3305571e-08 -1.1240085e-09 -409.63868 0 Loop time of 0.604453 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 = -409.638525217 -409.638680954 -409.638680954 Force two-norm initial, final = 0.180594 3.91228e-11 Force max component initial, final = 0.173787 2.85632e-11 Final line search alpha, max atom move = 1 2.85632e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52161 | 0.52161 | 0.52161 | 0.0 | 86.29 Neigh | 0.0132 | 0.0132 | 0.0132 | 0.0 | 2.18 Comm | 0.01692 | 0.01692 | 0.01692 | 0.0 | 2.80 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.09 Other | | 0.05203 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297103 -409.6397 -409.6397 15.673638 20.5893 -3.0998052 29.53142 -409.6397 0 297200 -409.63971 -409.63971 0.081481668 0.12195832 0.4308253 -0.30833863 -409.63971 0 297300 -409.63971 -409.63971 -0.2223624 -0.04235987 -0.71184687 0.087119528 -409.63971 0 297400 -409.63971 -409.63971 -0.06546042 -0.063206041 0.18700698 -0.3201822 -409.63971 0 297500 -409.63971 -409.63971 -0.0013811525 -0.0055485206 0.0080062733 -0.00660121 -409.63971 0 297600 -409.63971 -409.63971 -9.5868175e-05 0.00084030641 -0.00081223499 -0.00031567594 -409.63971 0 297700 -409.63971 -409.63971 1.2786053e-07 -5.0507147e-06 3.7737065e-06 1.6605898e-06 -409.63971 0 297800 -409.63971 -409.63971 -4.0159478e-08 -4.0144874e-08 -4.685344e-08 -3.3480122e-08 -409.63971 0 297825 -409.63971 -409.63971 7.7893952e-09 1.9549683e-08 3.4859432e-09 3.3255961e-10 -409.63971 0 Loop time of 0.721584 on 1 procs for 722 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.639697648 -409.639708321 -409.639708321 Force two-norm initial, final = 0.0335204 2.98666e-11 Force max component initial, final = 0.0253261 1.67658e-11 Final line search alpha, max atom move = 1 1.67658e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63601 | 0.63601 | 0.63601 | 0.0 | 88.14 Neigh | 0.0015826 | 0.0015826 | 0.0015826 | 0.0 | 0.22 Comm | 0.020092 | 0.020092 | 0.020092 | 0.0 | 2.78 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.09 Other | | 0.06308 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297825 -409.65365 -409.65365 -33.624401 40.788446 1.0971961 -142.75885 -409.65365 0 297900 -409.65377 -409.65377 3.3129911 5.3041889 1.471716 3.1630684 -409.65377 0 298000 -409.65377 -409.65377 0.39826403 -0.035724298 -0.022812354 1.2533287 -409.65377 0 298100 -409.65377 -409.65377 0.69172135 -0.46125828 1.5905357 0.94588664 -409.65377 0 298200 -409.65377 -409.65377 -0.08601084 -0.21810606 -0.10577923 0.065852772 -409.65377 0 298300 -409.65377 -409.65377 0.0025266812 0.0067951702 0.0030627629 -0.0022778895 -409.65377 0 298369 -409.65377 -409.65377 -1.5196107e-05 0.00033350485 -0.00025207846 -0.00012701471 -409.65377 0 Loop time of 0.557652 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 = -409.653653926 -409.65377331 -409.65377331 Force two-norm initial, final = 0.135388 3.81555e-07 Force max component initial, final = 0.122431 2.85999e-07 Final line search alpha, max atom move = 1 2.85999e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48252 | 0.48252 | 0.48252 | 0.0 | 86.53 Neigh | 0.01075 | 0.01075 | 0.01075 | 0.0 | 1.93 Comm | 0.015621 | 0.015621 | 0.015621 | 0.0 | 2.80 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.10 Other | | 0.04812 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298369 -409.67909 -409.67909 -87.361548 52.185108 3.1670529 -317.43681 -409.67909 0 298400 -409.67954 -409.67954 -1.9931164 10.347919 -21.628072 5.3008034 -409.67954 0 298500 -409.67957 -409.67957 3.294683 1.9762398 1.3547711 6.5530381 -409.67957 0 298600 -409.67957 -409.67957 1.9283486 2.399839 3.0928197 0.29238693 -409.67957 0 298700 -409.67957 -409.67957 0.52045059 0.80912981 0.09719234 0.6550296 -409.67957 0 298800 -409.67957 -409.67957 0.037038615 0.14598112 -0.22718577 0.1923205 -409.67957 0 298900 -409.67957 -409.67957 0.00232008 -0.01738176 0.014099346 0.010242654 -409.67957 0 299000 -409.67957 -409.67957 6.4925131e-05 1.7805074e-05 3.9385208e-05 0.00013758511 -409.67957 0 299100 -409.67957 -409.67957 -4.058989e-07 4.9564067e-07 -1.9511346e-06 2.3779722e-07 -409.67957 0 299162 -409.67957 -409.67957 -4.8822458e-08 -1.5527622e-08 -7.5040594e-09 -1.2343569e-07 -409.67957 0 Loop time of 0.799507 on 1 procs for 793 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.679089354 -409.679570031 -409.679570031 Force two-norm initial, final = 0.289943 1.07084e-10 Force max component initial, final = 0.272227 1.0586e-10 Final line search alpha, max atom move = 1 1.0586e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68544 | 0.68544 | 0.68544 | 0.0 | 85.73 Neigh | 0.023242 | 0.023242 | 0.023242 | 0.0 | 2.91 Comm | 0.022567 | 0.022567 | 0.022567 | 0.0 | 2.82 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.09 Other | | 0.06737 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 299162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299162 -409.71502 -409.71502 -145.30318 63.214957 -1.3152205 -497.80928 -409.71502 0 299200 -409.71608 -409.71608 -49.632329 -83.809604 -5.8224146 -59.264969 -409.71608 0 299300 -409.71613 -409.71613 -0.14726659 3.2003275 -2.322935 -1.3191922 -409.71613 0 299400 -409.71613 -409.71613 0.55704957 1.046895 -0.21060846 0.83486219 -409.71613 0 299500 -409.71613 -409.71613 -0.029460476 -0.45030155 0.40331062 -0.041390492 -409.71613 0 299600 -409.71613 -409.71613 0.016765426 0.023396415 0.0077311467 0.019168716 -409.71613 0 299700 -409.71613 -409.71613 0.0015539133 0.00060342838 0.0028877473 0.0011705643 -409.71613 0 299800 -409.71613 -409.71613 1.2912128e-06 -2.593894e-06 6.6108986e-06 -1.4336628e-07 -409.71613 0 299900 -409.71613 -409.71613 -7.329593e-09 9.4763547e-08 -1.0695874e-07 -9.7935899e-09 -409.71613 0 299962 -409.71613 -409.71613 3.9947383e-08 4.0859462e-08 3.1119456e-08 4.7863231e-08 -409.71613 0 Loop time of 0.823255 on 1 procs for 800 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.715022721 -409.716130032 -409.716130032 Force two-norm initial, final = 0.450025 6.41042e-11 Force max component initial, final = 0.426874 4.10455e-11 Final line search alpha, max atom move = 1 4.10455e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69906 | 0.69906 | 0.69906 | 0.0 | 84.91 Neigh | 0.029262 | 0.029262 | 0.029262 | 0.0 | 3.55 Comm | 0.023556 | 0.023556 | 0.023556 | 0.0 | 2.86 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.10 Other | | 0.07044 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 299962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299962 -409.76173 -409.76173 -209.56189 70.747142 -15.188824 -684.24399 -409.76173 0 300000 -409.76366 -409.76366 -13.88469 -16.08255 1.8998985 -27.471419 -409.76366 0 300100 -409.76375 -409.76375 0.11285614 -0.42112204 0.15700456 0.60268589 -409.76375 0 300200 -409.76375 -409.76375 -0.84764282 -1.7891765 0.76438308 -1.5181351 -409.76375 0 300300 -409.76375 -409.76375 0.010362747 0.19451599 0.10458563 -0.26801338 -409.76375 0 300400 -409.76375 -409.76375 -0.060666802 0.098708787 -0.036562319 -0.24414687 -409.76375 0 300500 -409.76375 -409.76375 -0.0017842039 0.0012896151 3.8400299e-05 -0.0066806272 -409.76375 0 300600 -409.76375 -409.76375 -0.0025827134 -0.0058910207 -0.0039741066 0.0021169872 -409.76375 0 300700 -409.76375 -409.76375 0.00011571367 0.00012265844 0.00010252014 0.00012196245 -409.76375 0 300800 -409.76375 -409.76375 -1.1962512e-07 1.6098503e-07 -3.6293556e-07 -1.5692482e-07 -409.76375 0 300884 -409.76375 -409.76375 -2.5708429e-08 -5.247373e-08 6.2884103e-09 -3.0939968e-08 -409.76375 0 Loop time of 0.948543 on 1 procs for 922 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.761725593 -409.763751922 -409.763751922 Force two-norm initial, final = 0.615058 5.48272e-11 Force max component initial, final = 0.586661 4.49778e-11 Final line search alpha, max atom move = 1 4.49778e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81349 | 0.81349 | 0.81349 | 0.0 | 85.76 Neigh | 0.025635 | 0.025635 | 0.025635 | 0.0 | 2.70 Comm | 0.026596 | 0.026596 | 0.026596 | 0.0 | 2.80 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.10 Other | | 0.0817 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300884 -409.82035 -409.82035 -269.91241 80.816963 -31.530389 -859.02379 -409.82035 0 300900 -409.82308 -409.82308 37.398956 31.27724 40.333235 40.586393 -409.82308 0 301000 -409.82351 -409.82351 -1.7280755 -1.7780959 -1.8576274 -1.5485032 -409.82351 0 301100 -409.82351 -409.82351 1.2836947 2.5954627 1.1904267 0.065194602 -409.82351 0 301200 -409.82351 -409.82351 0.1724362 -0.21682958 0.26659436 0.46754381 -409.82351 0 301300 -409.82351 -409.82351 0.019121854 0.032094411 0.034904979 -0.0096338287 -409.82351 0 301400 -409.82351 -409.82351 2.4045693e-05 -1.1904542e-06 9.2387755e-05 -1.9060222e-05 -409.82351 0 301500 -409.82351 -409.82351 1.3066931e-07 1.7806482e-06 1.672779e-06 -3.0614193e-06 -409.82351 0 301583 -409.82351 -409.82351 -4.9516111e-08 -6.478197e-08 -4.2923497e-08 -4.0842867e-08 -409.82351 0 Loop time of 0.714596 on 1 procs for 699 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.820348334 -409.823513251 -409.823513251 Force two-norm initial, final = 0.770473 8.09771e-11 Force max component initial, final = 0.736365 5.55118e-11 Final line search alpha, max atom move = 1 5.55118e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60398 | 0.60398 | 0.60398 | 0.0 | 84.52 Neigh | 0.029118 | 0.029118 | 0.029118 | 0.0 | 4.07 Comm | 0.020536 | 0.020536 | 0.020536 | 0.0 | 2.87 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.09 Other | | 0.06015 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 59 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301583 -409.89138 -409.89138 -306.21064 108.72917 -36.89466 -990.46643 -409.89138 0 301600 -409.89506 -409.89506 -11.370612 -85.435863 60.220991 -8.8969643 -409.89506 0 301700 -409.89564 -409.89564 2.9258168 -2.3257745 7.232992 3.8702328 -409.89564 0 301800 -409.89564 -409.89564 2.7014523 3.0128851 7.3657381 -2.2742664 -409.89564 0 301900 -409.89564 -409.89564 1.3453014 -1.3164372 3.3468067 2.0055347 -409.89564 0 302000 -409.89564 -409.89564 0.23286654 0.37045555 0.26331074 0.064833338 -409.89564 0 302100 -409.89564 -409.89564 9.1573335e-05 -0.004610294 0.014372158 -0.0094871443 -409.89564 0 302200 -409.89564 -409.89564 0.00023154191 -0.0027230215 0.0017646115 0.0016530357 -409.89564 0 302213 -409.89564 -409.89564 3.1020619e-05 -0.00042100207 -1.7436869e-05 0.00053150079 -409.89564 0 Loop time of 0.876414 on 1 procs for 630 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.891378349 -409.895642626 -409.895642626 Force two-norm initial, final = 0.88976 6.34922e-07 Force max component initial, final = 0.848819 4.55553e-07 Final line search alpha, max atom move = 1 4.55553e-07 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72785 | 0.72785 | 0.72785 | 0.0 | 83.05 Neigh | 0.037136 | 0.037136 | 0.037136 | 0.0 | 4.24 Comm | 0.033485 | 0.033485 | 0.033485 | 0.0 | 3.82 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.07 Other | | 0.07722 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302213 -409.97322 -409.97322 -315.51358 145.32203 -29.462174 -1062.4006 -409.97322 0 302300 -409.97826 -409.97826 4.4485444 4.9857885 -11.582506 19.942351 -409.97826 0 302400 -409.97829 -409.97829 -1.2443545 2.5637724 -3.0860308 -3.210805 -409.97829 0 302500 -409.97829 -409.97829 -0.29976267 0.049523603 -0.29976504 -0.64904659 -409.97829 0 302600 -409.97829 -409.97829 -0.0155752 -0.0146248 -0.010674614 -0.021426187 -409.97829 0 302700 -409.97829 -409.97829 9.0993221e-05 0.00011106639 9.8959054e-05 6.295422e-05 -409.97829 0 302800 -409.97829 -409.97829 -2.8056604e-07 -4.4237272e-07 -4.2261929e-08 -3.5706347e-07 -409.97829 0 302888 -409.97829 -409.97829 -5.8831841e-09 -8.4756227e-10 -1.4606553e-08 -2.1954372e-09 -409.97829 0 Loop time of 0.677919 on 1 procs for 675 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 = -409.973218693 -409.978292965 -409.978292965 Force two-norm initial, final = 0.958569 1.565e-11 Force max component initial, final = 0.9102 1.25105e-11 Final line search alpha, max atom move = 1 1.25105e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56665 | 0.56665 | 0.56665 | 0.0 | 83.59 Neigh | 0.034284 | 0.034284 | 0.034284 | 0.0 | 5.06 Comm | 0.019933 | 0.019933 | 0.019933 | 0.0 | 2.94 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.10 Other | | 0.05625 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 302888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302888 -410.06218 -410.06218 -311.18202 165.42651 -18.877034 -1080.0955 -410.06218 0 302900 -410.06674 -410.06674 -27.240342 -74.901606 -15.954606 9.1351858 -410.06674 0 303000 -410.06764 -410.06764 -5.8555601 -3.9562726 -8.8164035 -4.7940041 -410.06764 0 303100 -410.06766 -410.06766 5.9369339 15.875415 -0.86706501 2.8024522 -410.06766 0 303200 -410.06767 -410.06767 1.9676434 4.6354099 1.708354 -0.4408338 -410.06767 0 303300 -410.06767 -410.06767 0.413329 0.34539242 0.32762854 0.56696603 -410.06767 0 303400 -410.06767 -410.06767 0.18939018 0.36743558 0.22580962 -0.025074656 -410.06767 0 303500 -410.06767 -410.06767 0.10251112 0.011298432 0.021835349 0.27439957 -410.06767 0 303600 -410.06767 -410.06767 0.011703728 -0.020186359 0.13156785 -0.076270308 -410.06767 0 303619 -410.06767 -410.06767 -0.00010255914 -0.0046113018 0.0045583397 -0.00025471532 -410.06767 0 Loop time of 0.747059 on 1 procs for 731 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.062177967 -410.067670679 -410.067670679 Force two-norm initial, final = 0.978833 9.26609e-06 Force max component initial, final = 0.925088 3.9475e-06 Final line search alpha, max atom move = 1 3.9475e-06 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62395 | 0.62395 | 0.62395 | 0.0 | 83.52 Neigh | 0.038652 | 0.038652 | 0.038652 | 0.0 | 5.17 Comm | 0.02177 | 0.02177 | 0.02177 | 0.0 | 2.91 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.10 Other | | 0.06182 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 87 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303619 -410.15325 -410.15325 -307.73329 145.93756 -15.239828 -1053.8976 -410.15325 0 303700 -410.15869 -410.15869 -2.927169 -7.053037 -9.2624269 7.533957 -410.15869 0 303800 -410.15874 -410.15874 -1.0565087 0.23480072 -1.581752 -1.8225748 -410.15874 0 303900 -410.15874 -410.15874 -0.48975286 -1.1741205 -1.0482791 0.75314105 -410.15874 0 304000 -410.15874 -410.15874 0.14656986 0.20536626 0.55951867 -0.32517535 -410.15874 0 304100 -410.15874 -410.15874 -0.57197675 -0.76776517 -0.58301291 -0.36515217 -410.15874 0 304200 -410.15874 -410.15874 0.010661993 0.013535905 0.010149218 0.0083008567 -410.15874 0 304300 -410.15874 -410.15874 -6.6267563e-06 -5.8091585e-05 -1.985336e-05 5.8064676e-05 -410.15874 0 304400 -410.15874 -410.15874 -1.5746636e-09 2.7822183e-09 -4.4298754e-09 -3.0763337e-09 -410.15874 0 304408 -410.15874 -410.15874 -1.4198383e-09 -2.1059156e-09 -8.6515716e-10 -1.2884422e-09 -410.15874 0 Loop time of 0.788915 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 = -410.153253851 -410.158737511 -410.158737511 Force two-norm initial, final = 0.955596 7.14354e-12 Force max component initial, final = 0.902396 1.80226e-12 Final line search alpha, max atom move = 1 1.80226e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66261 | 0.66261 | 0.66261 | 0.0 | 83.99 Neigh | 0.036953 | 0.036953 | 0.036953 | 0.0 | 4.68 Comm | 0.022916 | 0.022916 | 0.022916 | 0.0 | 2.90 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.09 Other | | 0.06556 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 304408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304408 -410.24064 -410.24064 -303.29915 89.195654 -16.677642 -982.41546 -410.24064 0 304500 -410.24555 -410.24555 -35.945589 -8.8326039 -60.564858 -38.439307 -410.24555 0 304600 -410.24559 -410.24559 0.78565283 0.71918071 0.82212231 0.81565548 -410.24559 0 304700 -410.24559 -410.24559 -0.12790363 -0.032380524 -0.33484749 -0.016482876 -410.24559 0 304800 -410.24559 -410.24559 0.22231546 0.78044537 -0.27885148 0.16535247 -410.24559 0 304900 -410.24559 -410.24559 0.00031720425 -0.0028474748 0.0043909119 -0.0005918244 -410.24559 0 304997 -410.24559 -410.24559 -9.4555355e-05 -0.00010652241 -4.9345529e-05 -0.00012779813 -410.24559 0 Loop time of 0.592239 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 = -410.240643365 -410.245590525 -410.245590525 Force two-norm initial, final = 0.88808 1.50595e-07 Force max component initial, final = 0.840963 1.0942e-07 Final line search alpha, max atom move = 1 1.0942e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48689 | 0.48689 | 0.48689 | 0.0 | 82.21 Neigh | 0.038795 | 0.038795 | 0.038795 | 0.0 | 6.55 Comm | 0.017547 | 0.017547 | 0.017547 | 0.0 | 2.96 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.01 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.09 Other | | 0.04841 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304997 -410.31767 -410.31767 -281.22717 15.622066 -9.418088 -849.88549 -410.31767 0 305000 -410.31852 -410.31852 537.09727 -33.474963 171.49804 1473.2687 -410.31852 0 305100 -410.32143 -410.32143 40.712178 43.778827 6.406815 71.950891 -410.32143 0 305200 -410.32146 -410.32146 2.4756041 6.257057 1.7584753 -0.5887199 -410.32146 0 305300 -410.32146 -410.32146 0.72966032 1.1670363 1.0764824 -0.054537783 -410.32146 0 305400 -410.32146 -410.32146 0.0014447182 0.03009039 0.032915631 -0.058671867 -410.32146 0 305500 -410.32146 -410.32146 -0.00047695095 -0.0021934511 -0.0024879542 0.0032505524 -410.32146 0 305600 -410.32146 -410.32146 -7.7939406e-06 3.9218612e-05 -6.252785e-05 -7.2583374e-08 -410.32146 0 305700 -410.32146 -410.32146 -9.0523955e-08 -7.1044979e-07 -3.8047258e-07 8.1935051e-07 -410.32146 0 305741 -410.32146 -410.32146 9.828526e-09 1.9686021e-08 -1.6126291e-08 2.5925848e-08 -410.32146 0 Loop time of 0.766946 on 1 procs for 744 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.317668168 -410.321456673 -410.321456673 Force two-norm initial, final = 0.766303 5.9644e-11 Force max component initial, final = 0.727328 2.21911e-11 Final line search alpha, max atom move = 1 2.21911e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64316 | 0.64316 | 0.64316 | 0.0 | 83.86 Neigh | 0.0355 | 0.0355 | 0.0355 | 0.0 | 4.63 Comm | 0.022424 | 0.022424 | 0.022424 | 0.0 | 2.92 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.09 Other | | 0.06496 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 305741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305741 -410.37699 -410.37699 -227.98808 -59.678014 16.879413 -641.16564 -410.37699 0 305800 -410.37914 -410.37914 -19.063419 -43.850258 15.660112 -29.000112 -410.37914 0 305900 -410.37918 -410.37918 -0.37892389 2.511833 -0.24334895 -3.4052557 -410.37918 0 306000 -410.37918 -410.37918 0.32518105 0.60978105 0.13233756 0.23342454 -410.37918 0 306100 -410.37918 -410.37918 -0.027593526 -0.027506725 -0.026456166 -0.028817687 -410.37918 0 306200 -410.37918 -410.37918 -0.0018109909 -0.0013500384 -0.0016812659 -0.0024016684 -410.37918 0 306300 -410.37918 -410.37918 -2.3152576e-09 2.3353111e-07 -2.3942618e-08 -2.1653426e-07 -410.37918 0 306345 -410.37918 -410.37918 -4.1541756e-08 -2.661166e-08 4.1745248e-08 -1.3975885e-07 -410.37918 0 Loop time of 0.616765 on 1 procs for 604 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 = -410.376988623 -410.379179563 -410.379179563 Force two-norm initial, final = 0.581031 1.28754e-10 Force max component initial, final = 0.548578 1.19592e-10 Final line search alpha, max atom move = 1 1.19592e-10 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52297 | 0.52297 | 0.52297 | 0.0 | 84.79 Neigh | 0.023387 | 0.023387 | 0.023387 | 0.0 | 3.79 Comm | 0.017489 | 0.017489 | 0.017489 | 0.0 | 2.84 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.09 Other | | 0.05224 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 306345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306345 -410.41215 -410.41215 -144.0065 -131.03451 61.479076 -362.46406 -410.41215 0 306400 -410.41286 -410.41286 19.822569 24.490916 22.545854 12.430937 -410.41286 0 306500 -410.41289 -410.41289 -7.3905993 -10.553872 -4.6836007 -6.9343248 -410.41289 0 306600 -410.41289 -410.41289 -0.4353155 -0.60277572 0.063306918 -0.76647768 -410.41289 0 306700 -410.41289 -410.41289 0.044318726 0.01735633 0.060872173 0.054727675 -410.41289 0 306800 -410.41289 -410.41289 0.20888996 0.014332883 0.16005157 0.45228542 -410.41289 0 306900 -410.41289 -410.41289 0.0010363883 0.00055235498 0.0016097409 0.00094706887 -410.41289 0 307000 -410.41289 -410.41289 9.4230531e-07 1.0925364e-05 1.9359873e-05 -2.7458322e-05 -410.41289 0 307100 -410.41289 -410.41289 1.5921278e-07 -1.181881e-06 -5.0913396e-07 2.1686533e-06 -410.41289 0 307193 -410.41289 -410.41289 -1.8835433e-09 -4.5809025e-09 -7.3710218e-09 6.3012944e-09 -410.41289 0 Loop time of 0.835151 on 1 procs for 848 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.41215016 -410.412889478 -410.412889478 Force two-norm initial, final = 0.350874 1.01558e-11 Force max component initial, final = 0.310066 6.30422e-12 Final line search alpha, max atom move = 1 6.30422e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71833 | 0.71833 | 0.71833 | 0.0 | 86.01 Neigh | 0.020919 | 0.020919 | 0.020919 | 0.0 | 2.50 Comm | 0.02348 | 0.02348 | 0.02348 | 0.0 | 2.81 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.10 Other | | 0.07145 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307193 -410.42004 -410.42004 -44.642492 -195.17288 114.56103 -53.315632 -410.42004 0 307200 -410.4201 -410.4201 -2.9296132 -2.3393809 0.79460571 -7.2440645 -410.4201 0 307300 -410.42011 -410.42011 0.0272961 0.20027604 1.0010546 -1.1194423 -410.42011 0 307400 -410.42012 -410.42012 -0.71552572 -1.5748924 -0.27905621 -0.29262855 -410.42012 0 307500 -410.42012 -410.42012 -0.31165317 -0.67259678 -0.13210645 -0.1302563 -410.42012 0 307588 -410.42012 -410.42012 -0.13920172 -0.10601176 -0.17450135 -0.13709205 -410.42012 0 Loop time of 0.392016 on 1 procs for 395 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.420043695 -410.420115252 -410.420115252 Force two-norm initial, final = 0.201158 0.000210456 Force max component initial, final = 0.16694 0.000149236 Final line search alpha, max atom move = 1 0.000149236 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34211 | 0.34211 | 0.34211 | 0.0 | 87.27 Neigh | 0.0040913 | 0.0040913 | 0.0040913 | 0.0 | 1.04 Comm | 0.010643 | 0.010643 | 0.010643 | 0.0 | 2.71 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.10 Other | | 0.0347 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307588 -410.40237 -410.40237 46.602838 -249.85266 162.43946 227.22171 -410.40237 0 307600 -410.40264 -410.40264 2.1392329 -15.468989 20.048167 1.8385205 -410.40264 0 307700 -410.40269 -410.40269 1.378676 -1.3951837 2.1500559 3.3811558 -410.40269 0 307800 -410.40269 -410.40269 0.22092554 -0.12119676 0.59325837 0.190715 -410.40269 0 307900 -410.40269 -410.40269 0.12120449 0.033023203 0.22033341 0.11025686 -410.40269 0 308000 -410.40269 -410.40269 -0.0094358527 0.0089548574 -0.02735752 -0.0099048949 -410.40269 0 308100 -410.40269 -410.40269 -1.742487e-05 -3.1866557e-05 -7.231011e-06 -1.3177041e-05 -410.40269 0 308200 -410.40269 -410.40269 -1.8133754e-07 -2.5832141e-07 1.8778815e-08 -3.0447004e-07 -410.40269 0 308257 -410.40269 -410.40269 -5.3466655e-09 -2.840678e-09 -3.5345639e-09 -9.6647546e-09 -410.40269 0 Loop time of 0.670155 on 1 procs for 669 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.402373345 -410.402687072 -410.402687072 Force two-norm initial, final = 0.327723 1.30358e-11 Force max component initial, final = 0.213703 8.2657e-12 Final line search alpha, max atom move = 1 8.2657e-12 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58064 | 0.58064 | 0.58064 | 0.0 | 86.64 Neigh | 0.011279 | 0.011279 | 0.011279 | 0.0 | 1.68 Comm | 0.018776 | 0.018776 | 0.018776 | 0.0 | 2.80 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.10 Other | | 0.05865 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19746 ave 19746 max 19746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19746 Ave neighs/atom = 170.224 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 : 308257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308257 -410.36471 -410.36471 113.3464 -291.55898 195.35468 436.24348 -410.36471 0 308300 -410.3657 -410.3657 -1.5549306 -0.10830963 -2.5964764 -1.9600056 -410.3657 0 308400 -410.36573 -410.36573 0.45633211 0.077637168 0.099198027 1.1921611 -410.36573 0 308500 -410.36573 -410.36573 0.013437891 0.25208386 0.1422597 -0.35402989 -410.36573 0 308600 -410.36573 -410.36573 -0.062862287 -0.11891816 -0.024009586 -0.045659116 -410.36573 0 308700 -410.36573 -410.36573 -0.0048379202 -0.002928405 -0.0063236573 -0.0052616982 -410.36573 0 308800 -410.36573 -410.36573 5.9202012e-07 -5.8737611e-05 4.6491848e-05 1.4021824e-05 -410.36573 0 308900 -410.36573 -410.36573 2.3003992e-07 3.9898662e-07 2.5621338e-07 3.4919748e-08 -410.36573 0 308910 -410.36573 -410.36573 2.9955022e-08 2.3291629e-08 3.2122365e-08 3.4451072e-08 -410.36573 0 Loop time of 0.650574 on 1 procs for 653 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.364713782 -410.365734784 -410.365734784 Force two-norm initial, final = 0.496404 5.38251e-11 Force max component initial, final = 0.373138 2.94638e-11 Final line search alpha, max atom move = 1 2.94638e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56162 | 0.56162 | 0.56162 | 0.0 | 86.33 Neigh | 0.013174 | 0.013174 | 0.013174 | 0.0 | 2.02 Comm | 0.018249 | 0.018249 | 0.018249 | 0.0 | 2.81 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.10 Other | | 0.05674 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 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 : 308910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308910 -410.31889 -410.31889 164.891 29.540956 -39.368072 504.50013 -410.31889 0 309000 -410.32016 -410.32016 13.462711 6.5707652 6.995912 26.821454 -410.32016 0 309100 -410.32016 -410.32016 -1.9190571 0.4551061 -2.8268666 -3.3854107 -410.32016 0 309200 -410.32016 -410.32016 -0.18486526 -0.4155847 -0.11522794 -0.023783157 -410.32016 0 309300 -410.32016 -410.32016 -0.80664605 -0.93210475 -0.92314461 -0.5646888 -410.32016 0 309400 -410.32016 -410.32016 -0.00079543573 -0.0014497239 -0.001399665 0.00046308171 -410.32016 0 309500 -410.32016 -410.32016 5.2536195e-05 6.4513439e-05 2.3099713e-05 6.9995433e-05 -410.32016 0 309600 -410.32016 -410.32016 -1.5701386e-07 -1.3890439e-07 -9.1919846e-08 -2.4021736e-07 -410.32016 0 309684 -410.32016 -410.32016 8.9162976e-09 5.8686108e-10 1.852452e-08 7.6375116e-09 -410.32016 0 Loop time of 0.795339 on 1 procs for 774 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 = -410.318889845 -410.320160254 -410.320160254 Force two-norm initial, final = 0.458783 3.87361e-11 Force max component initial, final = 0.431557 1.58492e-11 Final line search alpha, max atom move = 1 1.58492e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67819 | 0.67819 | 0.67819 | 0.0 | 85.27 Neigh | 0.025994 | 0.025994 | 0.025994 | 0.0 | 3.27 Comm | 0.022738 | 0.022738 | 0.022738 | 0.0 | 2.86 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.10 Other | | 0.06749 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 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 : 309684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309684 -410.26219 -410.26219 169.55223 -299.86252 169.22389 639.29534 -410.26219 0 309700 -410.26404 -410.26404 -8.0517824 -7.9412734 -26.542185 10.328112 -410.26404 0 309800 -410.26426 -410.26426 1.6622251 2.4424929 2.8362424 -0.29206012 -410.26426 0 309900 -410.26426 -410.26426 4.0703487 0.80699869 5.1860741 6.2179733 -410.26426 0 310000 -410.26426 -410.26426 1.3856689 2.2513111 1.0138579 0.89183781 -410.26426 0 310100 -410.26427 -410.26427 0.23155221 0.3250397 0.17180536 0.19781159 -410.26427 0 310171 -410.26427 -410.26427 -0.018184533 -0.00087042177 -0.025044114 -0.028639063 -410.26427 0 Loop time of 0.509051 on 1 procs for 487 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.262189487 -410.264266017 -410.264266017 Force two-norm initial, final = 0.650446 3.57458e-05 Force max component initial, final = 0.546929 2.44973e-05 Final line search alpha, max atom move = 1 2.44973e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42572 | 0.42572 | 0.42572 | 0.0 | 83.63 Neigh | 0.025013 | 0.025013 | 0.025013 | 0.0 | 4.91 Comm | 0.014947 | 0.014947 | 0.014947 | 0.0 | 2.94 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.10 Other | | 0.04279 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 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 : 310171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310171 -410.20167 -410.20167 192.89168 -285.0236 169.30681 694.39182 -410.20167 0 310200 -410.20389 -410.20389 -19.911607 -37.652871 -7.7227184 -14.359232 -410.20389 0 310300 -410.20402 -410.20402 1.8985572 0.93272976 3.6820185 1.0809233 -410.20402 0 310400 -410.20402 -410.20402 -0.80210341 -1.1343326 -0.55841268 -0.71356494 -410.20402 0 310500 -410.20402 -410.20402 -0.46361897 -0.088028832 -0.95831992 -0.34450816 -410.20402 0 310600 -410.20402 -410.20402 -0.13447492 -0.17686218 -0.50000768 0.2734451 -410.20402 0 310700 -410.20402 -410.20402 0.0061340354 0.0080659812 0.016789343 -0.0064532181 -410.20402 0 310800 -410.20402 -410.20402 -0.020071153 -0.021272787 -0.0017326205 -0.037208052 -410.20402 0 310900 -410.20402 -410.20402 -4.4929087e-08 -0.0013828637 -0.0029799915 0.0043627204 -410.20402 0 311000 -410.20402 -410.20402 5.6580562e-08 3.7765959e-09 9.9037353e-08 6.6927737e-08 -410.20402 0 311057 -410.20402 -410.20402 2.699302e-08 5.0040271e-09 2.8436031e-08 4.7539003e-08 -410.20402 0 Loop time of 0.999828 on 1 procs for 886 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.201673579 -410.204024676 -410.204024676 Force two-norm initial, final = 0.689932 4.92234e-11 Force max component initial, final = 0.59414 4.06693e-11 Final line search alpha, max atom move = 1 4.06693e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86195 | 0.86195 | 0.86195 | 0.0 | 86.21 Neigh | 0.022525 | 0.022525 | 0.022525 | 0.0 | 2.25 Comm | 0.025298 | 0.025298 | 0.025298 | 0.0 | 2.53 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.09 Other | | 0.08898 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 311057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311057 -410.14301 -410.14301 210.50348 -229.55711 159.29229 701.77524 -410.14301 0 311100 -410.14523 -410.14523 4.1781796 20.966069 2.1421813 -10.573712 -410.14523 0 311200 -410.14529 -410.14529 5.5510692 4.2362032 8.3027725 4.114232 -410.14529 0 311300 -410.14529 -410.14529 0.35435385 0.98813978 -0.20535073 0.28027249 -410.14529 0 311400 -410.14529 -410.14529 -0.28639633 -0.25086413 -0.10536631 -0.50295854 -410.14529 0 311500 -410.14529 -410.14529 -0.002482135 0.0052826241 -0.011086645 -0.0016423844 -410.14529 0 311600 -410.14529 -410.14529 -1.7636408e-05 -1.8104205e-05 1.9494804e-06 -3.6754498e-05 -410.14529 0 311700 -410.14529 -410.14529 -5.5079961e-08 -3.1792617e-08 -1.0013476e-07 -3.3312502e-08 -410.14529 0 311767 -410.14529 -410.14529 3.8753278e-09 1.8726224e-09 5.0026019e-09 4.7507591e-09 -410.14529 0 Loop time of 0.673619 on 1 procs for 710 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.143011954 -410.145288979 -410.145288979 Force two-norm initial, final = 0.677264 7.55903e-12 Force max component initial, final = 0.600545 4.28138e-12 Final line search alpha, max atom move = 1 4.28138e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58205 | 0.58205 | 0.58205 | 0.0 | 86.41 Neigh | 0.014275 | 0.014275 | 0.014275 | 0.0 | 2.12 Comm | 0.018936 | 0.018936 | 0.018936 | 0.0 | 2.81 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.11 Other | | 0.05748 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 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 : 311767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311767 -410.09076 -410.09076 222.2003 -139.5752 142.31652 663.85957 -410.09076 0 311800 -410.09257 -410.09257 5.8015513 -5.487455 32.2252 -9.333091 -410.09257 0 311900 -410.09269 -410.09269 -0.11564374 0.167611 -0.40914527 -0.10539696 -410.09269 0 312000 -410.09269 -410.09269 0.43260742 0.6650598 0.64607224 -0.013309782 -410.09269 0 312100 -410.09269 -410.09269 0.13435788 -0.11548148 0.40525508 0.11330004 -410.09269 0 312200 -410.09269 -410.09269 -0.12826005 -0.079405196 -0.15020219 -0.15517278 -410.09269 0 312300 -410.09269 -410.09269 0.00010862366 0.0011495025 0.0002110421 -0.0010346736 -410.09269 0 312400 -410.09269 -410.09269 6.1951528e-05 8.2497455e-05 3.4745488e-05 6.8611641e-05 -410.09269 0 312500 -410.09269 -410.09269 -5.9140461e-08 8.4889602e-07 -1.3883846e-06 3.620672e-07 -410.09269 0 312592 -410.09269 -410.09269 2.6060801e-09 1.1544439e-09 -2.5019549e-08 3.1683346e-08 -410.09269 0 Loop time of 0.819958 on 1 procs for 825 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.090758615 -410.092692242 -410.092692242 Force two-norm initial, final = 0.621265 3.66645e-11 Force max component initial, final = 0.568191 2.7115e-11 Final line search alpha, max atom move = 1 2.7115e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7034 | 0.7034 | 0.7034 | 0.0 | 85.79 Neigh | 0.021782 | 0.021782 | 0.021782 | 0.0 | 2.66 Comm | 0.02313 | 0.02313 | 0.02313 | 0.0 | 2.82 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.10 Other | | 0.07068 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4225 ave 4225 max 4225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312592 -410.048 -410.048 217.05261 -48.633087 118.88868 580.90223 -410.048 0 312600 -410.04904 -410.04904 147.44712 22.210535 247.4695 172.66133 -410.04904 0 312700 -410.04941 -410.04941 2.1066098 -1.5017758 8.3844862 -0.562881 -410.04941 0 312800 -410.04942 -410.04942 -0.61709981 -1.9006084 -0.015009175 0.06431816 -410.04942 0 312900 -410.04942 -410.04942 -0.51858307 -1.1825052 -0.48582075 0.11257676 -410.04942 0 313000 -410.04942 -410.04942 -0.00347182 -0.0044348128 -0.0025900003 -0.0033906469 -410.04942 0 313100 -410.04942 -410.04942 -3.8916616e-06 4.2433365e-05 -1.9835784e-05 -3.4272566e-05 -410.04942 0 313130 -410.04942 -410.04942 -3.087109e-06 1.141551e-05 -5.5730246e-06 -1.5103812e-05 -410.04942 0 Loop time of 0.542411 on 1 procs for 538 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.047999849 -410.049416217 -410.049416217 Force two-norm initial, final = 0.532557 1.76536e-08 Force max component initial, final = 0.497276 1.29288e-08 Final line search alpha, max atom move = 1 1.29288e-08 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45148 | 0.45148 | 0.45148 | 0.0 | 83.24 Neigh | 0.029188 | 0.029188 | 0.029188 | 0.0 | 5.38 Comm | 0.015684 | 0.015684 | 0.015684 | 0.0 | 2.89 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.10 Other | | 0.04541 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 313130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313130 -410.01645 -410.01645 184.99985 6.2591473 88.888278 459.85211 -410.01645 0 313200 -410.01728 -410.01728 5.0142304 -8.2717325 -2.1176677 25.432091 -410.01728 0 313300 -410.01729 -410.01729 2.1251802 3.8487685 0.81861725 1.7081549 -410.01729 0 313400 -410.01729 -410.01729 0.66806906 1.7788178 0.41869224 -0.19330288 -410.01729 0 313500 -410.01729 -410.01729 0.03577643 0.040157829 0.067919763 -0.00074830093 -410.01729 0 313600 -410.01729 -410.01729 0.0067416634 0.0079460969 0.0017659077 0.010512986 -410.01729 0 313698 -410.01729 -410.01729 6.1012495e-08 -1.4574257e-05 -7.3621165e-05 8.837846e-05 -410.01729 0 Loop time of 0.591387 on 1 procs for 568 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.016446337 -410.017292073 -410.017292073 Force two-norm initial, final = 0.418008 9.99274e-08 Force max component initial, final = 0.39372 7.56667e-08 Final line search alpha, max atom move = 1 7.56667e-08 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50154 | 0.50154 | 0.50154 | 0.0 | 84.81 Neigh | 0.022675 | 0.022675 | 0.022675 | 0.0 | 3.83 Comm | 0.016813 | 0.016813 | 0.016813 | 0.0 | 2.84 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.09 Other | | 0.04969 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 313698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313698 -409.99678 -409.99678 129.49733 17.956631 55.181652 315.35369 -409.99678 0 313700 -409.99681 -409.99681 0.66015539 21.737958 19.523753 -39.281245 -409.99681 0 313800 -409.99714 -409.99714 1.1390155 2.3189673 0.65804812 0.44003097 -409.99714 0 313900 -409.99714 -409.99714 3.1081179 0.56666477 6.5405537 2.2171353 -409.99714 0 314000 -409.99714 -409.99714 0.33225701 0.71433981 0.28300188 -0.00057066093 -409.99714 0 314100 -409.99714 -409.99714 -0.013403484 -0.024844502 0.011837517 -0.027203467 -409.99714 0 314189 -409.99714 -409.99714 0.034088879 0.044783754 0.028564102 0.028918782 -409.99714 0 Loop time of 0.50775 on 1 procs for 491 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.996779174 -409.997142006 -409.997142006 Force two-norm initial, final = 0.284429 5.2778e-05 Force max component initial, final = 0.270042 3.83531e-05 Final line search alpha, max atom move = 1 3.83531e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43488 | 0.43488 | 0.43488 | 0.0 | 85.65 Neigh | 0.014511 | 0.014511 | 0.014511 | 0.0 | 2.86 Comm | 0.014521 | 0.014521 | 0.014521 | 0.0 | 2.86 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.10 Other | | 0.04323 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314189 -409.98917 -409.98917 68.869058 20.020214 22.694939 163.89202 -409.98917 0 314200 -409.98923 -409.98923 -9.3901378 -17.269847 -9.8010746 -1.0994919 -409.98923 0 314300 -409.98925 -409.98925 0.87844957 0.59790296 0.65414543 1.3833003 -409.98925 0 314400 -409.98925 -409.98925 1.4393278 3.4152569 0.83695383 0.06577258 -409.98925 0 314500 -409.98925 -409.98925 0.20604308 0.12424592 0.39979504 0.094088294 -409.98925 0 314600 -409.98925 -409.98925 -0.0056588185 -0.016780727 -0.0032802814 0.0030845532 -409.98925 0 314686 -409.98925 -409.98925 0.00024923157 7.8234987e-05 -0.00048569157 0.0011551513 -409.98925 0 Loop time of 0.482082 on 1 procs for 497 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.989172335 -409.989249979 -409.989249979 Force two-norm initial, final = 0.145953 3.32451e-06 Force max component initial, final = 0.140358 9.89267e-07 Final line search alpha, max atom move = 1 9.89267e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41631 | 0.41631 | 0.41631 | 0.0 | 86.36 Neigh | 0.011383 | 0.011383 | 0.011383 | 0.0 | 2.36 Comm | 0.013384 | 0.013384 | 0.013384 | 0.0 | 2.78 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.09 Other | | 0.04046 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314686 -409.99355 -409.99355 9.6457185 26.005575 -7.4663957 10.397977 -409.99355 0 314700 -409.99357 -409.99357 -0.1821052 1.0923416 -2.1904927 0.55183548 -409.99357 0 314800 -409.99357 -409.99357 0.47895693 -0.064488778 1.5173839 -0.016024364 -409.99357 0 314900 -409.99357 -409.99357 0.24139939 0.12515097 0.28381368 0.31523353 -409.99357 0 315000 -409.99357 -409.99357 -0.0034091839 -0.0032539889 -0.0023474261 -0.0046261366 -409.99357 0 315100 -409.99357 -409.99357 -4.6765543e-06 4.4692366e-05 0.00010353609 -0.00016225812 -409.99357 0 315200 -409.99357 -409.99357 -1.1579328e-08 -9.4178471e-09 -1.8409511e-08 -6.9106264e-09 -409.99357 0 315293 -409.99357 -409.99357 1.1386197e-08 9.0886352e-09 -2.6250991e-09 2.7695054e-08 -409.99357 0 Loop time of 0.601562 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 = -409.993546922 -409.993569081 -409.993569081 Force two-norm initial, final = 0.0336796 2.58299e-11 Force max component initial, final = 0.0222725 2.37194e-11 Final line search alpha, max atom move = 1 2.37194e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52867 | 0.52867 | 0.52867 | 0.0 | 87.88 Neigh | 0.0035117 | 0.0035117 | 0.0035117 | 0.0 | 0.58 Comm | 0.016271 | 0.016271 | 0.016271 | 0.0 | 2.70 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.10 Other | | 0.05237 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4246 ave 4246 max 4246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315293 -410.00956 -410.00956 -56.772031 16.829501 -37.990661 -149.15493 -410.00956 0 315300 -410.00973 -410.00973 -6.1634017 -11.754248 -4.2355049 -2.5004521 -410.00973 0 315400 -410.00976 -410.00976 -0.35419621 -0.053520158 -0.51832625 -0.49074221 -410.00976 0 315500 -410.00976 -410.00976 0.066277637 -0.98258021 1.0404049 0.14100817 -410.00976 0 315600 -410.00976 -410.00976 0.029998303 0.029452366 0.033695224 0.02684732 -410.00976 0 315682 -410.00976 -410.00976 0.000307523 -0.00031266624 0.0029527863 -0.0017175511 -410.00976 0 Loop time of 0.39936 on 1 procs for 389 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 = -410.009559945 -410.009764329 -410.009764329 Force two-norm initial, final = 0.147214 2.9498e-06 Force max component initial, final = 0.127744 2.52881e-06 Final line search alpha, max atom move = 1 2.52881e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34425 | 0.34425 | 0.34425 | 0.0 | 86.20 Neigh | 0.010579 | 0.010579 | 0.010579 | 0.0 | 2.65 Comm | 0.011178 | 0.011178 | 0.011178 | 0.0 | 2.80 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.09 Other | | 0.03292 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 315682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315682 -410.03675 -410.03675 -120.29526 13.958945 -67.847079 -306.99763 -410.03675 0 315700 -410.03731 -410.03731 -2.300243 12.499214 -0.14869042 -19.251252 -410.03731 0 315800 -410.03736 -410.03736 -0.81256006 -2.9248684 0.070612328 0.41657593 -410.03736 0 315900 -410.03736 -410.03736 -1.1233942 -0.68590838 -1.5672744 -1.1169999 -410.03736 0 316000 -410.03736 -410.03736 -0.44945389 -1.3526794 -0.48385861 0.48817633 -410.03736 0 316100 -410.03736 -410.03736 -0.087543989 0.52442865 -0.17718757 -0.60987305 -410.03736 0 316200 -410.03736 -410.03736 0.10761463 0.12963131 0.075658358 0.11755422 -410.03736 0 316300 -410.03736 -410.03736 -0.0107385 -0.010571205 -0.047747911 0.026103614 -410.03736 0 316400 -410.03736 -410.03736 8.4774821e-05 -0.0018558633 0.00042883987 0.0016813479 -410.03736 0 316500 -410.03736 -410.03736 -7.1077547e-08 -2.5376897e-06 2.6505814e-06 -3.2612437e-07 -410.03736 0 316585 -410.03736 -410.03736 -2.950816e-08 -3.208261e-08 -1.265218e-08 -4.3789689e-08 -410.03736 0 Loop time of 0.949604 on 1 procs for 903 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 = -410.036748588 -410.037358272 -410.037358272 Force two-norm initial, final = 0.28914 5.01632e-11 Force max component initial, final = 0.262916 3.75025e-11 Final line search alpha, max atom move = 1 3.75025e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81115 | 0.81115 | 0.81115 | 0.0 | 85.42 Neigh | 0.023743 | 0.023743 | 0.023743 | 0.0 | 2.50 Comm | 0.02626 | 0.02626 | 0.02626 | 0.0 | 2.77 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.09 Other | | 0.08739 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 316585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316585 -410.07449 -410.07449 -162.77058 51.555152 -93.303967 -446.56294 -410.07449 0 316600 -410.07548 -410.07548 -92.482794 -151.06512 -38.170497 -88.21276 -410.07548 0 316700 -410.07564 -410.07564 -3.6331131 0.36714365 -3.3652862 -7.9011969 -410.07564 0 316800 -410.07564 -410.07564 -1.7163979 -2.9504571 -0.98965549 -1.209081 -410.07564 0 316900 -410.07564 -410.07564 -0.054151137 -0.031897107 -0.0035197564 -0.12703655 -410.07564 0 317000 -410.07564 -410.07564 -0.047833671 0.029610543 -0.12015214 -0.052959412 -410.07564 0 317100 -410.07564 -410.07564 -2.3428297e-07 -0.00022513834 -7.0403466e-05 0.00029483896 -410.07564 0 317200 -410.07564 -410.07564 -1.2262521e-07 -1.3249565e-07 6.9086047e-08 -3.0446602e-07 -410.07564 0 317300 -410.07564 -410.07564 -3.0393595e-09 -8.0919395e-10 -4.8006134e-09 -3.5082712e-09 -410.07564 0 317348 -410.07564 -410.07564 -1.8180145e-08 -2.0848704e-08 -1.251797e-08 -2.1173761e-08 -410.07564 0 Loop time of 0.793625 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 = -410.074491592 -410.075638266 -410.075638266 Force two-norm initial, final = 0.417015 2.82465e-11 Force max component initial, final = 0.3824 1.81323e-11 Final line search alpha, max atom move = 1 1.81323e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67538 | 0.67538 | 0.67538 | 0.0 | 85.10 Neigh | 0.02857 | 0.02857 | 0.02857 | 0.0 | 3.60 Comm | 0.022755 | 0.022755 | 0.022755 | 0.0 | 2.87 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.09 Other | | 0.06604 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 317348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317348 -410.12152 -410.12152 -181.86874 121.66495 -112.83936 -554.43181 -410.12152 0 317400 -410.12316 -410.12316 9.748961 3.6461568 16.548243 9.0524829 -410.12316 0 317500 -410.12321 -410.12321 0.86087679 -0.50929688 2.3733705 0.71855672 -410.12321 0 317600 -410.12321 -410.12321 0.27088978 0.22044572 -0.057303542 0.64952716 -410.12321 0 317700 -410.12321 -410.12321 0.024422027 0.063550972 0.057011547 -0.047296438 -410.12321 0 317763 -410.12321 -410.12321 0.0027806229 -0.0010745907 -0.09517531 0.10459177 -410.12321 0 Loop time of 0.43648 on 1 procs for 415 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.121523251 -410.123208553 -410.123208553 Force two-norm initial, final = 0.522241 0.000122934 Force max component initial, final = 0.474702 8.95587e-05 Final line search alpha, max atom move = 1 8.95587e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35639 | 0.35639 | 0.35639 | 0.0 | 81.65 Neigh | 0.032049 | 0.032049 | 0.032049 | 0.0 | 7.34 Comm | 0.012963 | 0.012963 | 0.012963 | 0.0 | 2.97 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.09 Other | | 0.03463 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 69 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317763 -410.17547 -410.17547 -187.61566 189.9499 -128.62567 -624.1712 -410.17547 0 317800 -410.17747 -410.17747 -19.450934 -15.825501 7.4138736 -49.941173 -410.17747 0 317900 -410.17757 -410.17757 -1.2482345 -7.0509574 0.8522444 2.4540096 -410.17757 0 318000 -410.17757 -410.17757 3.6968821 3.7903428 2.3396374 4.9606661 -410.17757 0 318100 -410.17757 -410.17757 -0.55741518 0.20567949 -1.9452373 0.067312257 -410.17757 0 318200 -410.17757 -410.17757 0.02773807 0.15789062 0.028733896 -0.10341031 -410.17757 0 318300 -410.17757 -410.17757 0.0037866291 0.0080467649 -0.0044081415 0.0077212638 -410.17757 0 318400 -410.17757 -410.17757 0.0034904379 0.0012549099 0.0055335975 0.0036828063 -410.17757 0 318500 -410.17757 -410.17757 -5.4949657e-08 8.7286412e-07 -9.4402812e-07 -9.3684974e-08 -410.17757 0 318576 -410.17757 -410.17757 -1.2784036e-09 6.9651745e-09 2.5995286e-09 -1.3399914e-08 -410.17757 0 Loop time of 0.864993 on 1 procs for 813 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.175465922 -410.177569549 -410.177569549 Force two-norm initial, final = 0.597468 2.65263e-11 Force max component initial, final = 0.534325 1.14725e-11 Final line search alpha, max atom move = 1 1.14725e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73239 | 0.73239 | 0.73239 | 0.0 | 84.67 Neigh | 0.034273 | 0.034273 | 0.034273 | 0.0 | 3.96 Comm | 0.02468 | 0.02468 | 0.02468 | 0.0 | 2.85 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.10 Other | | 0.07265 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 70 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318576 -410.23255 -410.23255 -187.09925 232.28911 -141.64525 -651.94161 -410.23255 0 318600 -410.23466 -410.23466 -9.1929382 83.637978 -53.767518 -57.449274 -410.23466 0 318700 -410.23483 -410.23483 -2.0459522 0.20082861 2.4280405 -8.7667256 -410.23483 0 318800 -410.23483 -410.23483 0.41836258 0.011387187 -0.19464628 1.4383468 -410.23483 0 318900 -410.23483 -410.23483 -0.37091533 0.24541537 -0.58590017 -0.7722612 -410.23483 0 319000 -410.23483 -410.23483 -0.30682295 -0.40754287 -0.23259181 -0.28033418 -410.23483 0 319100 -410.23483 -410.23483 -0.0059010127 -0.010438729 -0.0020214698 -0.0052428395 -410.23483 0 319155 -410.23483 -410.23483 0.000486051 0.00049449586 0.00037527413 0.000588383 -410.23483 0 Loop time of 0.585387 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 = -410.232551942 -410.234831099 -410.234831099 Force two-norm initial, final = 0.632683 7.37426e-07 Force max component initial, final = 0.558004 5.03682e-07 Final line search alpha, max atom move = 1 5.03682e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48877 | 0.48877 | 0.48877 | 0.0 | 83.49 Neigh | 0.031653 | 0.031653 | 0.031653 | 0.0 | 5.41 Comm | 0.017004 | 0.017004 | 0.017004 | 0.0 | 2.90 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.09 Other | | 0.04728 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 319155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319155 -410.28757 -410.28757 -174.3565 251.32152 -149.38763 -625.00339 -410.28757 0 319200 -410.28959 -410.28959 50.838552 57.617154 64.07678 30.821723 -410.28959 0 319300 -410.28964 -410.28964 -0.53156692 -0.11360835 0.2671109 -1.7482033 -410.28964 0 319400 -410.28964 -410.28964 -0.61774484 -1.4565651 -0.59719137 0.20052192 -410.28964 0 319500 -410.28964 -410.28964 -0.3988679 -0.13390727 -0.45739214 -0.6053043 -410.28964 0 319600 -410.28964 -410.28964 -0.0021909447 -0.0044488225 0.0043755632 -0.0064995749 -410.28964 0 319700 -410.28964 -410.28964 -0.00035701904 -0.00025692161 -0.00044022383 -0.00037391168 -410.28964 0 319800 -410.28964 -410.28964 -7.3454009e-06 -1.2267974e-06 -1.3446615e-05 -7.3627898e-06 -410.28964 0 319900 -410.28964 -410.28964 3.4343933e-08 4.034352e-08 2.9370126e-08 3.3318151e-08 -410.28964 0 319952 -410.28964 -410.28964 -3.5074789e-09 -3.9461718e-09 -8.0338245e-10 -5.7728825e-09 -410.28964 0 Loop time of 0.810929 on 1 procs for 797 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 = -410.287569708 -410.289644837 -410.289644837 Force two-norm initial, final = 0.615983 1.01873e-11 Force max component initial, final = 0.534857 4.94107e-12 Final line search alpha, max atom move = 1 4.94107e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69224 | 0.69224 | 0.69224 | 0.0 | 85.36 Neigh | 0.026462 | 0.026462 | 0.026462 | 0.0 | 3.26 Comm | 0.025427 | 0.025427 | 0.025427 | 0.0 | 3.14 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.10 Other | | 0.06586 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 319952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319952 -410.33392 -410.33392 -137.92292 254.58246 -144.7612 -523.59002 -410.33392 0 320000 -410.3353 -410.3353 -6.3091889 -40.848139 -5.4568956 27.377468 -410.3353 0 320100 -410.33535 -410.33535 -0.0353108 0.96761942 -1.8653061 0.79175428 -410.33535 0 320200 -410.33535 -410.33535 -0.96628557 -1.1131627 -1.224006 -0.56168801 -410.33535 0 320300 -410.33535 -410.33535 0.021584395 0.16131485 -0.057374404 -0.039187264 -410.33535 0 320400 -410.33535 -410.33535 -0.056874978 -0.050601535 -0.054035393 -0.065988007 -410.33535 0 320500 -410.33535 -410.33535 -0.22166322 -0.15477376 -0.23691655 -0.27329934 -410.33535 0 320518 -410.33535 -410.33535 -0.0077375766 -0.0044107567 -0.0078889482 -0.010913025 -410.33535 0 Loop time of 0.614654 on 1 procs for 566 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 = -410.333915814 -410.335354604 -410.335354604 Force two-norm initial, final = 0.53315 2.22237e-05 Force max component initial, final = 0.448002 9.33904e-06 Final line search alpha, max atom move = 1 9.33904e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50975 | 0.50975 | 0.50975 | 0.0 | 82.93 Neigh | 0.038485 | 0.038485 | 0.038485 | 0.0 | 6.26 Comm | 0.017766 | 0.017766 | 0.017766 | 0.0 | 2.89 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.09 Other | | 0.048 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 320518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320518 -410.36409 -410.36409 -73.689107 239.82672 -125.06773 -335.82632 -410.36409 0 320600 -410.36468 -410.36468 0.50092585 8.3075657 -3.5551646 -3.2496236 -410.36468 0 320700 -410.36468 -410.36468 -1.3471435 -1.2104037 0.42901394 -3.2600407 -410.36468 0 320800 -410.36468 -410.36468 -1.3375947 -1.3876369 -1.0960462 -1.5291009 -410.36468 0 320900 -410.36469 -410.36469 0.60213626 0.22215847 -0.15285303 1.7371033 -410.36469 0 321000 -410.36469 -410.36469 0.12702305 0.13316297 -0.050060333 0.29796652 -410.36469 0 321100 -410.36469 -410.36469 0.092593583 0.050239846 0.18135686 0.046184043 -410.36469 0 321200 -410.36469 -410.36469 0.13255609 0.25442003 0.018826382 0.12442185 -410.36469 0 321300 -410.36469 -410.36469 0.0015766559 0.0019529778 0.0011605028 0.0016164871 -410.36469 0 321400 -410.36469 -410.36469 2.9945974e-06 1.0318851e-07 4.8895512e-06 3.9910524e-06 -410.36469 0 321500 -410.36469 -410.36469 1.1177017e-08 1.1434583e-08 1.4148029e-09 2.0681666e-08 -410.36469 0 321522 -410.36469 -410.36469 -8.2000225e-09 -1.5524247e-09 -9.6982458e-09 -1.3349397e-08 -410.36469 0 Loop time of 1.29344 on 1 procs for 1004 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.364091395 -410.36468618 -410.36468618 Force two-norm initial, final = 0.379816 1.48096e-11 Force max component initial, final = 0.28731 1.14222e-11 Final line search alpha, max atom move = 1 1.14222e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1535 | 1.1535 | 1.1535 | 0.0 | 89.18 Neigh | 0.025346 | 0.025346 | 0.025346 | 0.0 | 1.96 Comm | 0.028127 | 0.028127 | 0.028127 | 0.0 | 2.17 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.08 Other | | 0.08522 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 53 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 : 321522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321522 -410.37138 -410.37138 11.948102 201.36017 -93.920904 -71.594961 -410.37138 0 321600 -410.37145 -410.37145 -2.0406041 -6.4813753 2.1171328 -1.75757 -410.37145 0 321700 -410.37145 -410.37145 0.059133223 0.096633718 -0.07386295 0.1546289 -410.37145 0 321800 -410.37145 -410.37145 0.050826494 -0.039815125 0.21558872 -0.023294111 -410.37145 0 321900 -410.37145 -410.37145 -0.0247676 -0.018235149 -0.010002029 -0.046065622 -410.37145 0 322000 -410.37145 -410.37145 0.00036100569 0.0010026235 0.00076620562 -0.00068581209 -410.37145 0 322100 -410.37145 -410.37145 1.0388319e-06 8.7799568e-07 2.3950164e-06 -1.5651641e-07 -410.37145 0 322200 -410.37145 -410.37145 4.650202e-09 -1.6849575e-09 6.2374647e-08 -4.6739083e-08 -410.37145 0 322246 -410.37145 -410.37145 5.6773352e-09 -1.7310772e-09 2.8804917e-09 1.5882591e-08 -410.37145 0 Loop time of 0.732057 on 1 procs for 724 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 = -410.371377475 -410.371446238 -410.371446238 Force two-norm initial, final = 0.20148 2.74637e-11 Force max component initial, final = 0.172259 1.3588e-11 Final line search alpha, max atom move = 1 1.3588e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64326 | 0.64326 | 0.64326 | 0.0 | 87.87 Neigh | 0.0054829 | 0.0054829 | 0.0054829 | 0.0 | 0.75 Comm | 0.019514 | 0.019514 | 0.019514 | 0.0 | 2.67 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.11 Other | | 0.06288 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322246 -410.35225 -410.35225 104.58028 137.45448 -59.05978 235.34613 -410.35225 0 322300 -410.35261 -410.35261 4.6376379 1.1898277 5.3161429 7.406943 -410.35261 0 322400 -410.35262 -410.35262 -0.95789974 -1.4549366 -0.7773371 -0.64142551 -410.35262 0 322500 -410.35262 -410.35262 -0.49255801 -0.30664336 -0.7093843 -0.46164636 -410.35262 0 322600 -410.35262 -410.35262 -0.89371039 -0.92270894 -0.78613164 -0.9722906 -410.35262 0 322700 -410.35262 -410.35262 0.0098837638 0.013752479 0.0049693462 0.010929467 -410.35262 0 322773 -410.35262 -410.35262 -0.0010132473 0.0016182355 -0.0034441076 -0.0012138698 -410.35262 0 Loop time of 0.529332 on 1 procs for 527 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 = -410.352254084 -410.352619819 -410.352619819 Force two-norm initial, final = 0.251403 1.06546e-05 Force max component initial, final = 0.201334 2.94683e-06 Final line search alpha, max atom move = 1 2.94683e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45516 | 0.45516 | 0.45516 | 0.0 | 85.99 Neigh | 0.01564 | 0.01564 | 0.01564 | 0.0 | 2.95 Comm | 0.014495 | 0.014495 | 0.014495 | 0.0 | 2.74 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.10 Other | | 0.04342 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 322773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322773 -410.30797 -410.30797 186.98488 53.758978 -28.401308 535.59697 -410.30797 0 322800 -410.30938 -410.30938 -77.83501 -101.34252 -55.011953 -77.150554 -410.30938 0 322900 -410.3095 -410.3095 0.33883501 0.68704308 -2.0067083 2.3361703 -410.3095 0 323000 -410.3095 -410.3095 -0.59251587 -0.91918791 -1.045124 0.18676428 -410.3095 0 323100 -410.3095 -410.3095 -0.28868582 -0.40019808 -0.35974459 -0.10611478 -410.3095 0 323200 -410.3095 -410.3095 0.65569853 1.3124183 0.43687068 0.21780659 -410.3095 0 323300 -410.3095 -410.3095 -0.0014766714 -0.0011090884 -0.0013465391 -0.0019743868 -410.3095 0 323400 -410.3095 -410.3095 5.7874682e-06 -3.1782357e-05 -3.0681744e-05 7.9826506e-05 -410.3095 0 323500 -410.3095 -410.3095 2.5579738e-06 -1.6004682e-06 6.2260786e-06 3.0483109e-06 -410.3095 0 323567 -410.3095 -410.3095 3.8838321e-08 2.1574806e-08 4.6705621e-08 4.8234537e-08 -410.3095 0 Loop time of 0.797292 on 1 procs for 794 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.307972065 -410.309498547 -410.309498547 Force two-norm initial, final = 0.488904 6.07203e-11 Force max component initial, final = 0.45823 4.1263e-11 Final line search alpha, max atom move = 1 4.1263e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68518 | 0.68518 | 0.68518 | 0.0 | 85.94 Neigh | 0.023355 | 0.023355 | 0.023355 | 0.0 | 2.93 Comm | 0.02226 | 0.02226 | 0.02226 | 0.0 | 2.79 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.09 Other | | 0.0656 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323567 -410.24387 -410.24387 243.34616 -40.941558 -7.6857957 778.66585 -410.24387 0 323600 -410.24676 -410.24676 8.0670971 -17.986702 33.069607 9.1183855 -410.24676 0 323700 -410.2469 -410.2469 1.0176656 0.12699825 2.128773 0.79722556 -410.2469 0 323800 -410.24691 -410.24691 0.023373505 -0.088369194 -0.25455959 0.4130493 -410.24691 0 323900 -410.24691 -410.24691 0.0045642933 -0.002027335 0.025359547 -0.0096393323 -410.24691 0 324000 -410.24691 -410.24691 0.014258966 0.008480057 -0.030833737 0.065130577 -410.24691 0 324002 -410.24691 -410.24691 0.00074971809 0.0012147794 0.0014533582 -0.00041898337 -410.24691 0 Loop time of 0.460907 on 1 procs for 435 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 = -410.243874435 -410.246905752 -410.246905752 Force two-norm initial, final = 0.70609 1.40516e-05 Force max component initial, final = 0.666283 2.82004e-06 Final line search alpha, max atom move = 1 2.82004e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37985 | 0.37985 | 0.37985 | 0.0 | 82.41 Neigh | 0.030403 | 0.030403 | 0.030403 | 0.0 | 6.60 Comm | 0.013484 | 0.013484 | 0.013484 | 0.0 | 2.93 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.10 Other | | 0.03663 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 324002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324002 -410.16692 -410.16692 267.89611 -134.94743 1.8455122 936.79026 -410.16692 0 324100 -410.17114 -410.17114 -23.531445 -25.200018 -26.414406 -18.979911 -410.17114 0 324200 -410.17116 -410.17116 0.17826421 0.27331964 0.44087214 -0.17939916 -410.17116 0 324300 -410.17116 -410.17116 0.024186536 0.07235634 0.007988395 -0.0077851274 -410.17116 0 324400 -410.17116 -410.17116 0.024821464 0.018365679 0.021223003 0.03487571 -410.17116 0 324500 -410.17116 -410.17116 0.00014863565 0.00015052638 0.00028954062 5.8399729e-06 -410.17116 0 324561 -410.17116 -410.17116 -0.00048809034 -0.00032918374 -0.00061886092 -0.00051622634 -410.17116 0 Loop time of 0.612388 on 1 procs for 559 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 = -410.166922917 -410.171158576 -410.171158576 Force two-norm initial, final = 0.855862 7.50389e-07 Force max component initial, final = 0.801736 5.29741e-07 Final line search alpha, max atom move = 1 5.29741e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50757 | 0.50757 | 0.50757 | 0.0 | 82.88 Neigh | 0.037129 | 0.037129 | 0.037129 | 0.0 | 6.06 Comm | 0.017815 | 0.017815 | 0.017815 | 0.0 | 2.91 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.09 Other | | 0.04925 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 324561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324561 -410.08365 -410.08365 273.88017 -205.31003 7.1236371 1019.8269 -410.08365 0 324600 -410.08829 -410.08829 40.717078 64.738554 -6.8736302 64.28631 -410.08829 0 324700 -410.08852 -410.08852 1.841341 1.0767151 2.3420201 2.1052878 -410.08852 0 324800 -410.08852 -410.08852 -0.19418332 0.0076701975 -0.14260721 -0.44761294 -410.08852 0 324900 -410.08852 -410.08852 -0.69336919 -1.2086072 -0.9436613 0.072160963 -410.08852 0 325000 -410.08852 -410.08852 -0.014298335 -0.014811642 -0.012236207 -0.015847158 -410.08852 0 325100 -410.08852 -410.08852 -5.9834766e-05 -0.00016024701 -8.3281168e-06 -1.0929174e-05 -410.08852 0 325200 -410.08852 -410.08852 -3.048179e-07 5.4816461e-07 4.5999223e-07 -1.9226106e-06 -410.08852 0 325300 -410.08852 -410.08852 -2.2804684e-09 1.5381351e-07 -3.8204508e-07 2.2139016e-07 -410.08852 0 325357 -410.08852 -410.08852 -1.6711091e-09 -2.9085769e-09 6.5583033e-09 -8.6630537e-09 -410.08852 0 Loop time of 0.885068 on 1 procs for 796 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 = -410.083651036 -410.088517348 -410.088517348 Force two-norm initial, final = 0.93922 2.36255e-11 Force max component initial, final = 0.872982 7.41405e-12 Final line search alpha, max atom move = 1 7.41405e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74361 | 0.74361 | 0.74361 | 0.0 | 84.02 Neigh | 0.04236 | 0.04236 | 0.04236 | 0.0 | 4.79 Comm | 0.02556 | 0.02556 | 0.02556 | 0.0 | 2.89 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.09 Other | | 0.07258 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 77 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325357 -409.99983 -409.99983 279.51431 -228.90745 16.506285 1050.9441 -409.99983 0 325400 -410.00466 -410.00466 -7.0347726 -19.107436 -10.182477 8.1855954 -410.00466 0 325500 -410.00481 -410.00481 -0.36407509 0.9619809 -2.1913215 0.13711535 -410.00481 0 325600 -410.00481 -410.00481 -0.40479229 0.17581777 -1.4882096 0.098014905 -410.00481 0 325700 -410.00481 -410.00481 -0.24398043 -1.1749808 -0.20362878 0.64666831 -410.00481 0 325800 -410.00481 -410.00481 0.004938131 0.037435653 0.050110175 -0.072731435 -410.00481 0 325900 -410.00481 -410.00481 0.27366048 0.3864504 0.18448847 0.25004258 -410.00481 0 326000 -410.00481 -410.00481 0.063527713 0.20864016 -0.0024344822 -0.015622538 -410.00481 0 326090 -410.00481 -410.00481 -0.0041837947 -0.0083577247 -0.0072532414 0.0030595821 -410.00481 0 Loop time of 0.766375 on 1 procs for 733 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.999831976 -410.004811021 -410.004811021 Force two-norm initial, final = 0.969214 1.82906e-05 Force max component initial, final = 0.899813 7.15923e-06 Final line search alpha, max atom move = 1 7.15923e-06 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66093 | 0.66093 | 0.66093 | 0.0 | 86.24 Neigh | 0.023334 | 0.023334 | 0.023334 | 0.0 | 3.04 Comm | 0.020635 | 0.020635 | 0.020635 | 0.0 | 2.69 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.10 Other | | 0.06059 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 Neighbor list builds = 51 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326090 -409.92067 -409.92067 287.46812 -205.44933 29.013265 1038.8404 -409.92067 0 326100 -409.92454 -409.92454 9.3105368 -31.557364 293.68047 -234.19149 -409.92454 0 326200 -409.92533 -409.92533 -0.28443471 1.0133882 -0.55703377 -1.3096586 -409.92533 0 326300 -409.92534 -409.92534 -0.091964184 -1.2152147 0.51148532 0.42783686 -409.92534 0 326400 -409.92534 -409.92534 -0.0056884014 -0.0032276677 0.0026116026 -0.016449139 -409.92534 0 326500 -409.92534 -409.92534 6.9740719e-06 -3.6502944e-05 5.0181502e-05 7.2436582e-06 -409.92534 0 326555 -409.92534 -409.92534 2.9787633e-08 3.6487265e-08 1.3739541e-08 3.9136093e-08 -409.92534 0 Loop time of 0.506141 on 1 procs for 465 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 = -409.920667404 -409.925335943 -409.925335943 Force two-norm initial, final = 0.952411 8.14935e-11 Force max component initial, final = 0.889654 3.35099e-11 Final line search alpha, max atom move = 1 3.35099e-11 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42464 | 0.42464 | 0.42464 | 0.0 | 83.90 Neigh | 0.024867 | 0.024867 | 0.024867 | 0.0 | 4.91 Comm | 0.014538 | 0.014538 | 0.014538 | 0.0 | 2.87 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.10 Other | | 0.04152 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326555 -409.85038 -409.85038 286.81061 -155.41257 36.760578 979.08382 -409.85038 0 326600 -409.85427 -409.85427 21.359854 77.240853 -38.950889 25.789598 -409.85427 0 326700 -409.85437 -409.85437 -0.74254002 -0.18889035 -1.048023 -0.99070676 -409.85437 0 326800 -409.85437 -409.85437 -0.93335588 -0.082765625 -1.2370709 -1.4802311 -409.85437 0 326900 -409.85438 -409.85438 -0.82097301 -1.8039047 -0.38099671 -0.27801759 -409.85438 0 327000 -409.85438 -409.85438 0.32717757 0.86490689 0.50021789 -0.38359208 -409.85438 0 327100 -409.85438 -409.85438 0.0098373934 -0.011637725 0.009966804 0.031183101 -409.85438 0 327200 -409.85438 -409.85438 0.032775261 0.025915333 0.035602288 0.036808161 -409.85438 0 327300 -409.85438 -409.85438 -0.012440732 -0.032645999 0.0048799824 -0.0095561777 -409.85438 0 327400 -409.85438 -409.85438 -3.1380274e-08 1.0296408e-07 -3.9039378e-08 -1.5806553e-07 -409.85438 0 327500 -409.85438 -409.85438 -1.9672722e-09 1.9471421e-09 -5.4000053e-10 -7.3089582e-09 -409.85438 0 327600 -409.85438 -409.85438 1.0265428e-08 1.3115844e-08 6.3733511e-09 1.1307091e-08 -409.85438 0 327666 -409.85438 -409.85438 -2.5122218e-08 -2.536227e-08 -2.2220154e-08 -2.778423e-08 -409.85438 0 Loop time of 1.1068 on 1 procs for 1111 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.850379245 -409.854375997 -409.854375997 Force two-norm initial, final = 0.890099 3.78821e-11 Force max component initial, final = 0.838686 2.37968e-11 Final line search alpha, max atom move = 1 2.37968e-11 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.957 | 0.957 | 0.957 | 0.0 | 86.47 Neigh | 0.025654 | 0.025654 | 0.025654 | 0.0 | 2.32 Comm | 0.030437 | 0.030437 | 0.030437 | 0.0 | 2.75 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.0016749 | 0.0016749 | 0.0016749 | 0.0 | 0.15 Other | | 0.09184 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 55 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327666 -409.79146 -409.79146 265.98946 -103.5275 32.74126 868.75462 -409.79146 0 327700 -409.79436 -409.79436 -21.488161 -23.316902 -14.15409 -26.993491 -409.79436 0 327800 -409.79453 -409.79453 -3.0143181 -4.6727792 -0.055861212 -4.3143139 -409.79453 0 327900 -409.79453 -409.79453 -2.4910307 -0.77071196 -4.817419 -1.8849611 -409.79453 0 328000 -409.79453 -409.79453 -0.92927876 -0.37313798 -2.0015711 -0.41312721 -409.79453 0 328100 -409.79453 -409.79453 -0.0029750122 -0.0019090808 0.022931824 -0.02994778 -409.79453 0 328200 -409.79453 -409.79453 0.0011500644 0.0016919886 -0.00064973274 0.0024079374 -409.79453 0 328300 -409.79453 -409.79453 -2.4973319e-05 -1.9304659e-05 -2.411234e-05 -3.1502957e-05 -409.79453 0 328400 -409.79453 -409.79453 1.1621359e-08 1.9613487e-08 -2.9878236e-08 4.5128826e-08 -409.79453 0 328490 -409.79453 -409.79453 -3.6436636e-09 -6.3951371e-09 -5.0330066e-09 4.9715274e-10 -409.79453 0 Loop time of 1.27963 on 1 procs for 824 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.79145897 -409.794528414 -409.794528414 Force two-norm initial, final = 0.784401 1.25433e-11 Force max component initial, final = 0.744366 5.48137e-12 Final line search alpha, max atom move = 1 5.48137e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0784 | 1.0784 | 1.0784 | 0.0 | 84.27 Neigh | 0.029734 | 0.029734 | 0.029734 | 0.0 | 2.32 Comm | 0.027232 | 0.027232 | 0.027232 | 0.0 | 2.13 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.020875 | 0.020875 | 0.020875 | 0.0 | 1.63 Other | | 0.1232 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 328490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328490 -409.74446 -409.74446 222.59257 -69.684481 17.999794 719.46241 -409.74446 0 328500 -409.74614 -409.74614 -19.766237 -69.899827 153.03153 -142.43041 -409.74614 0 328600 -409.74651 -409.74651 11.081046 24.755989 1.2785764 7.2085743 -409.74651 0 328700 -409.74653 -409.74653 2.6325042 -0.19409105 4.892867 3.1987366 -409.74653 0 328800 -409.74653 -409.74653 1.7750918 1.893691 2.4769854 0.95459889 -409.74653 0 328900 -409.74653 -409.74653 -0.2782592 -0.12036751 -0.23259057 -0.48181952 -409.74653 0 329000 -409.74653 -409.74653 -0.18253704 -0.079861658 -0.50751462 0.039765161 -409.74653 0 329100 -409.74653 -409.74653 -0.0029919809 -0.0078220138 0.0016159596 -0.0027698886 -409.74653 0 329200 -409.74653 -409.74653 -2.6238225e-05 1.3989669e-05 -5.7637464e-05 -3.5066881e-05 -409.74653 0 329300 -409.74653 -409.74653 6.2523548e-08 2.0176561e-07 -7.1908403e-08 5.7713433e-08 -409.74653 0 329317 -409.74653 -409.74653 -1.576049e-08 -1.7019391e-08 -1.4867514e-08 -1.5394565e-08 -409.74653 0 Loop time of 0.982577 on 1 procs for 827 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.744458898 -409.746531577 -409.746531577 Force two-norm initial, final = 0.647028 3.08097e-11 Force max component initial, final = 0.616597 1.459e-11 Final line search alpha, max atom move = 1 1.459e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82082 | 0.82082 | 0.82082 | 0.0 | 83.54 Neigh | 0.047329 | 0.047329 | 0.047329 | 0.0 | 4.82 Comm | 0.028666 | 0.028666 | 0.028666 | 0.0 | 2.92 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.10 Other | | 0.08462 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 92 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329317 -409.70895 -409.70895 168.49988 -49.867778 2.9155094 552.45189 -409.70895 0 329400 -409.71015 -409.71015 -1.359397 -9.3863168 4.0229805 1.2851451 -409.71015 0 329500 -409.71015 -409.71015 1.6020064 1.8228053 0.96147937 2.0217344 -409.71015 0 329600 -409.71015 -409.71015 -0.041585492 -0.38218312 -0.15123857 0.40866521 -409.71015 0 329700 -409.71015 -409.71015 0.397826 0.34463236 0.44032469 0.40852097 -409.71015 0 329800 -409.71015 -409.71015 0.0039661769 0.011051666 0.003296928 -0.0024500637 -409.71015 0 329900 -409.71015 -409.71015 0.0064572911 0.0082046908 0.0029201501 0.0082470324 -409.71015 0 330000 -409.71015 -409.71015 0.00045532576 -0.00097569585 4.0773819e-05 0.0023008993 -409.71015 0 330066 -409.71015 -409.71015 9.3846899e-07 -1.093233e-05 -0.00013136626 0.000145114 -409.71015 0 Loop time of 0.855944 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 = -409.708948508 -409.710151455 -409.710151455 Force two-norm initial, final = 0.495647 1.68855e-07 Force max component initial, final = 0.473561 1.24384e-07 Final line search alpha, max atom move = 1 1.24384e-07 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72943 | 0.72943 | 0.72943 | 0.0 | 85.22 Neigh | 0.02634 | 0.02634 | 0.02634 | 0.0 | 3.08 Comm | 0.024773 | 0.024773 | 0.024773 | 0.0 | 2.89 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.10 Other | | 0.07444 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330066 -409.68491 -409.68491 114.6695 -32.602852 -4.2410643 380.85241 -409.68491 0 330100 -409.68543 -409.68543 -7.0337941 -20.463067 -5.456957 4.8186413 -409.68543 0 330200 -409.68546 -409.68546 -2.0684058 -3.5102525 -0.97166892 -1.723296 -409.68546 0 330300 -409.68546 -409.68546 -2.1024678 -3.8971669 -0.62047789 -1.7897586 -409.68546 0 330400 -409.68546 -409.68546 -1.1113946 -2.6065534 -0.94854995 0.22091938 -409.68546 0 330500 -409.68546 -409.68546 -0.46098535 -0.31666491 -0.67686651 -0.38942463 -409.68546 0 330534 -409.68546 -409.68546 0.005746547 0.021758539 0.0032545646 -0.0077734625 -409.68546 0 Loop time of 0.53005 on 1 procs for 468 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 = -409.684905898 -409.685462381 -409.685462381 Force two-norm initial, final = 0.34078 5.25312e-05 Force max component initial, final = 0.326517 1.86568e-05 Final line search alpha, max atom move = 1 1.86568e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45131 | 0.45131 | 0.45131 | 0.0 | 85.14 Neigh | 0.016639 | 0.016639 | 0.016639 | 0.0 | 3.14 Comm | 0.015147 | 0.015147 | 0.015147 | 0.0 | 2.86 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.10 Other | | 0.04631 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 330534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330534 -409.67317 -409.67317 65.235563 -9.833656 -3.9457891 209.48613 -409.67317 0 330600 -409.67332 -409.67332 -0.63836844 -3.3315995 -4.57169 5.9881842 -409.67332 0 330700 -409.67332 -409.67332 -0.029523427 -0.049419824 -0.05795636 0.018805903 -409.67332 0 330800 -409.67332 -409.67332 -0.0006423726 -0.012906719 -0.0013048225 0.012284424 -409.67332 0 330900 -409.67332 -409.67332 -1.2735047e-07 2.1470609e-05 -9.3013548e-06 -1.2551306e-05 -409.67332 0 331000 -409.67332 -409.67332 6.6656689e-08 6.2149563e-08 7.115663e-08 6.6663875e-08 -409.67332 0 331003 -409.67332 -409.67332 4.3438615e-09 -3.1071824e-09 5.9510274e-11 1.6079257e-08 -409.67332 0 Loop time of 0.528714 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 = -409.673165468 -409.673323347 -409.673323347 Force two-norm initial, final = 0.186127 1.53235e-11 Force max component initial, final = 0.179619 1.37864e-11 Final line search alpha, max atom move = 1 1.37864e-11 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45117 | 0.45117 | 0.45117 | 0.0 | 85.33 Neigh | 0.015068 | 0.015068 | 0.015068 | 0.0 | 2.85 Comm | 0.015104 | 0.015104 | 0.015104 | 0.0 | 2.86 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.09 Other | | 0.0468 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331003 -409.67452 -409.67452 21.278048 23.445336 -0.023193065 40.412001 -409.67452 0 331100 -409.67453 -409.67453 -0.51933231 -1.0422736 0.064019398 -0.57974275 -409.67453 0 331200 -409.67453 -409.67453 -1.0350747 -1.4804731 -1.0272203 -0.59753084 -409.67453 0 331300 -409.67453 -409.67453 -0.45624604 -0.069892058 -0.44082731 -0.85801875 -409.67453 0 331400 -409.67453 -409.67453 0.007604802 0.17645326 -0.29279514 0.13915629 -409.67453 0 331500 -409.67453 -409.67453 -0.029316806 -0.034449997 -0.032859764 -0.020640656 -409.67453 0 331553 -409.67453 -409.67453 0.00031319109 0.0039470624 0.0050688583 -0.0080763475 -409.67453 0 Loop time of 0.58926 on 1 procs for 550 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.674520739 -409.674532341 -409.674532341 Force two-norm initial, final = 0.0420686 2.16114e-05 Force max component initial, final = 0.0346523 6.92528e-06 Final line search alpha, max atom move = 1 6.92528e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51574 | 0.51574 | 0.51574 | 0.0 | 87.52 Neigh | 0.0038126 | 0.0038126 | 0.0038126 | 0.0 | 0.65 Comm | 0.01629 | 0.01629 | 0.01629 | 0.0 | 2.76 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.10 Other | | 0.05276 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331553 -409.68861 -409.68861 -25.788744 49.419416 3.5594594 -130.34511 -409.68861 0 331600 -409.68872 -409.68872 0.27818509 0.16886385 -0.23014563 0.89583703 -409.68872 0 331700 -409.68873 -409.68873 1.4533036 0.6325514 1.3925566 2.3348029 -409.68873 0 331800 -409.68873 -409.68873 0.00092996974 -0.012612506 0.058404123 -0.043001708 -409.68873 0 331900 -409.68873 -409.68873 -0.011675553 -0.0068004714 -0.024806422 -0.0034197666 -409.68873 0 332000 -409.68873 -409.68873 -0.00020767111 -0.000197948 -0.00021731226 -0.00020775306 -409.68873 0 332100 -409.68873 -409.68873 5.0186412e-10 1.6210968e-08 -5.1401488e-08 3.6696112e-08 -409.68873 0 332158 -409.68873 -409.68873 3.0241384e-08 3.6869665e-08 2.2548073e-08 3.1306414e-08 -409.68873 0 Loop time of 0.654666 on 1 procs for 605 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.68861197 -409.688725602 -409.688725602 Force two-norm initial, final = 0.127973 4.72211e-11 Force max component initial, final = 0.11177 3.16135e-11 Final line search alpha, max atom move = 1 3.16135e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56922 | 0.56922 | 0.56922 | 0.0 | 86.95 Neigh | 0.0084233 | 0.0084233 | 0.0084233 | 0.0 | 1.29 Comm | 0.018107 | 0.018107 | 0.018107 | 0.0 | 2.77 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.10 Other | | 0.05815 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332158 -409.71411 -409.71411 -82.188126 57.671785 3.2252669 -307.46143 -409.71411 0 332200 -409.71456 -409.71456 -1.8275384 -0.73253089 4.1746913 -8.9247756 -409.71456 0 332300 -409.71458 -409.71458 -2.4537283 -3.2217047 -3.0029367 -1.1365436 -409.71458 0 332400 -409.71458 -409.71458 -0.1738782 -0.84024397 0.25493324 0.063676122 -409.71458 0 332500 -409.71458 -409.71458 -0.77744386 -1.0542993 -0.77246628 -0.50556604 -409.71458 0 332600 -409.71458 -409.71458 0.00020733069 -0.098438644 0.17446216 -0.075401522 -409.71458 0 332682 -409.71458 -409.71458 -0.0028397234 -0.014097351 -0.011032007 0.016610189 -409.71458 0 Loop time of 0.608568 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 = -409.714109044 -409.714581413 -409.714581413 Force two-norm initial, final = 0.282589 3.51303e-05 Force max component initial, final = 0.263637 1.42433e-05 Final line search alpha, max atom move = 1 1.42433e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50774 | 0.50774 | 0.50774 | 0.0 | 83.43 Neigh | 0.029539 | 0.029539 | 0.029539 | 0.0 | 4.85 Comm | 0.017946 | 0.017946 | 0.017946 | 0.0 | 2.95 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.10 Other | | 0.05267 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332682 -409.75009 -409.75009 -145.68688 59.847615 -4.6569015 -492.25135 -409.75009 0 332700 -409.75109 -409.75109 -31.989675 -17.364661 20.020742 -98.625104 -409.75109 0 332800 -409.7512 -409.7512 2.9392666 -1.0936314 5.1353716 4.7760597 -409.7512 0 332900 -409.7512 -409.7512 -0.079633427 -0.23094478 -0.10098021 0.093024712 -409.7512 0 333000 -409.7512 -409.7512 0.047101386 0.061242858 0.060003976 0.020057325 -409.7512 0 333100 -409.7512 -409.7512 -0.013566996 -0.0047827905 -0.013637526 -0.022280671 -409.7512 0 333200 -409.7512 -409.7512 -4.246999e-06 5.772286e-06 7.3287663e-07 -1.924616e-05 -409.7512 0 333300 -409.7512 -409.7512 -3.1456808e-06 -3.0261278e-06 -3.4997377e-06 -2.9111768e-06 -409.7512 0 333400 -409.7512 -409.7512 2.0558024e-09 1.9431982e-09 3.3226727e-09 9.0153632e-10 -409.7512 0 333407 -409.7512 -409.7512 -4.022465e-08 -3.2536589e-08 -1.3849623e-09 -8.6752398e-08 -409.7512 0 Loop time of 0.816047 on 1 procs for 725 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 = -409.750093948 -409.751200485 -409.751200485 Force two-norm initial, final = 0.445177 7.98604e-11 Force max component initial, final = 0.422054 7.43855e-11 Final line search alpha, max atom move = 1 7.43855e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7003 | 0.7003 | 0.7003 | 0.0 | 85.82 Neigh | 0.021813 | 0.021813 | 0.021813 | 0.0 | 2.67 Comm | 0.022562 | 0.022562 | 0.022562 | 0.0 | 2.76 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.10 Other | | 0.07043 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333407 -409.79692 -409.79692 -212.51245 62.828757 -20.294922 -680.07119 -409.79692 0 333500 -409.79894 -409.79894 -0.38736855 3.4083853 -9.5736025 5.0031115 -409.79894 0 333600 -409.79894 -409.79894 0.45008564 -0.081117996 3.1007894 -1.6694145 -409.79894 0 333700 -409.79894 -409.79894 0.59109263 3.0023729 -0.86348299 -0.365612 -409.79894 0 333800 -409.79894 -409.79894 -0.023733717 -0.02300834 -0.022187197 -0.026005616 -409.79894 0 333900 -409.79894 -409.79894 0.00022363893 0.00022686319 0.00021189952 0.00023215408 -409.79894 0 333996 -409.79894 -409.79894 3.2378654e-06 1.5716584e-06 2.2762128e-05 -1.4620191e-05 -409.79894 0 Loop time of 0.664931 on 1 procs for 589 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.796919699 -409.798942888 -409.798942888 Force two-norm initial, final = 0.611045 2.32951e-08 Force max component initial, final = 0.583008 1.95092e-08 Final line search alpha, max atom move = 1 1.95092e-08 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56097 | 0.56097 | 0.56097 | 0.0 | 84.37 Neigh | 0.026224 | 0.026224 | 0.026224 | 0.0 | 3.94 Comm | 0.019321 | 0.019321 | 0.019321 | 0.0 | 2.91 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.10 Other | | 0.05767 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 333996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333996 -409.85557 -409.85557 -268.07494 78.761334 -35.224956 -847.76121 -409.85557 0 334000 -409.85703 -409.85703 -853.81532 -1433.7517 -776.46928 -351.225 -409.85703 0 334100 -409.85866 -409.85866 -3.6263343 -7.9002053 -4.0032428 1.0244451 -409.85866 0 334200 -409.85868 -409.85868 0.0085426472 0.30935637 0.35662515 -0.64035359 -409.85868 0 334300 -409.85868 -409.85868 0.0027312855 0.06286121 -1.2345232 1.1798559 -409.85868 0 334400 -409.85868 -409.85868 0.55398054 -0.1697094 0.43451272 1.3971383 -409.85868 0 334500 -409.85868 -409.85868 0.34044483 0.47216787 0.28376502 0.2654016 -409.85868 0 334600 -409.85868 -409.85868 0.10897396 0.11663172 0.3775291 -0.16723894 -409.85868 0 334700 -409.85868 -409.85868 0.012707972 -0.11405372 0.18613151 -0.033953879 -409.85868 0 334800 -409.85868 -409.85868 -0.0020098934 -0.0046906495 0.00017535145 -0.0015143823 -409.85868 0 334900 -409.85868 -409.85868 -1.5923381e-07 -1.3238947e-07 5.5120094e-07 -8.965129e-07 -409.85868 0 335000 -409.85868 -409.85868 -2.8915533e-08 -3.2061081e-08 1.6199793e-08 -7.0885311e-08 -409.85868 0 335035 -409.85868 -409.85868 -1.2077587e-08 -1.1609087e-08 -9.4936725e-09 -1.513e-08 -409.85868 0 Loop time of 1.14838 on 1 procs for 1039 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.855573001 -409.858677493 -409.858677493 Force two-norm initial, final = 0.760657 1.84918e-11 Force max component initial, final = 0.726617 1.29693e-11 Final line search alpha, max atom move = 1 1.29693e-11 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9704 | 0.9704 | 0.9704 | 0.0 | 84.50 Neigh | 0.043739 | 0.043739 | 0.043739 | 0.0 | 3.81 Comm | 0.033607 | 0.033607 | 0.033607 | 0.0 | 2.93 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.0011132 | 0.0011132 | 0.0011132 | 0.0 | 0.10 Other | | 0.09932 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 335035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335035 -409.92607 -409.92607 -296.94736 114.77471 -39.387495 -966.2293 -409.92607 0 335100 -409.93002 -409.93002 -16.723548 -31.407315 -14.524692 -4.2386359 -409.93002 0 335200 -409.93015 -409.93015 2.412531 5.1575451 -0.51129288 2.5913408 -409.93015 0 335300 -409.93015 -409.93015 0.61578966 -0.17172737 0.99718866 1.0219077 -409.93015 0 335400 -409.93015 -409.93015 -0.10096317 -1.5572958 0.85378514 0.40062119 -409.93015 0 335500 -409.93016 -409.93016 -0.0014674239 -0.0078299667 0.010274429 -0.0068467343 -409.93016 0 335600 -409.93016 -409.93016 -0.00072587558 0.00077109732 -0.00082170628 -0.0021270178 -409.93016 0 335700 -409.93016 -409.93016 -3.2529552e-05 9.079847e-05 -0.00024463846 5.6251334e-05 -409.93016 0 335800 -409.93016 -409.93016 1.1876557e-06 1.6597041e-06 1.8494645e-06 5.3798505e-08 -409.93016 0 335900 -409.93016 -409.93016 -2.3902525e-09 -6.3364231e-09 -5.279255e-09 4.4449206e-09 -409.93016 0 335941 -409.93016 -409.93016 -2.3596148e-08 -1.7116746e-08 -2.7549267e-08 -2.6122431e-08 -409.93016 0 Loop time of 1.01742 on 1 procs for 906 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 = -409.9260651 -409.930155025 -409.930155025 Force two-norm initial, final = 0.869281 3.80026e-11 Force max component initial, final = 0.827945 2.36e-11 Final line search alpha, max atom move = 1 2.36e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84432 | 0.84432 | 0.84432 | 0.0 | 82.99 Neigh | 0.040065 | 0.040065 | 0.040065 | 0.0 | 3.94 Comm | 0.044732 | 0.044732 | 0.044732 | 0.0 | 4.40 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.09 Other | | 0.08717 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 83 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335941 -410.00626 -410.00626 -300.18276 156.2567 -32.147935 -1024.657 -410.00626 0 336000 -410.01086 -410.01086 -26.862744 -37.905236 -13.548424 -29.134574 -410.01086 0 336100 -410.01102 -410.01102 3.70167 1.9649088 1.4353098 7.7047915 -410.01102 0 336200 -410.01102 -410.01102 -0.1698708 -2.0797617 0.90141238 0.66873696 -410.01102 0 336300 -410.01102 -410.01102 0.13606959 0.32285036 -0.027116306 0.11247471 -410.01102 0 336400 -410.01102 -410.01102 0.0010484311 -0.00016286863 0.0018949094 0.0014132527 -410.01102 0 336428 -410.01102 -410.01102 1.5002519e-05 -0.000337343 -0.00010549314 0.0004878437 -410.01102 0 Loop time of 0.723207 on 1 procs for 487 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.006256829 -410.011018578 -410.011018578 Force two-norm initial, final = 0.92694 5.44e-07 Force max component initial, final = 0.877766 4.17985e-07 Final line search alpha, max atom move = 1 4.17985e-07 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59805 | 0.59805 | 0.59805 | 0.0 | 82.69 Neigh | 0.056064 | 0.056064 | 0.056064 | 0.0 | 7.75 Comm | 0.017992 | 0.017992 | 0.017992 | 0.0 | 2.49 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.08 Other | | 0.05044 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336428 -410.09202 -410.09202 -290.17 180.44171 -21.41637 -1029.5353 -410.09202 0 336500 -410.09698 -410.09698 36.455939 22.955512 8.7097576 77.702547 -410.09698 0 336600 -410.09705 -410.09705 -0.12732437 0.26794371 -0.13826826 -0.51164855 -410.09705 0 336700 -410.09705 -410.09705 -0.072245069 -0.14693338 -0.22719557 0.15739375 -410.09705 0 336784 -410.09705 -410.09705 -0.0053591531 0.083555759 -0.092535811 -0.0070974073 -410.09705 0 Loop time of 0.445035 on 1 procs for 356 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 = -410.092018475 -410.097046475 -410.097046475 Force two-norm initial, final = 0.936379 0.000110802 Force max component initial, final = 0.881702 7.92295e-05 Final line search alpha, max atom move = 1 7.92295e-05 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36029 | 0.36029 | 0.36029 | 0.0 | 80.96 Neigh | 0.035761 | 0.035761 | 0.035761 | 0.0 | 8.04 Comm | 0.013081 | 0.013081 | 0.013081 | 0.0 | 2.94 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.01 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.09 Other | | 0.03545 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336784 -410.17798 -410.17798 -280.66811 165.70696 -17.076649 -990.63463 -410.17798 0 336800 -410.18231 -410.18231 -31.681749 -21.167 -2.7958208 -71.082427 -410.18231 0 336900 -410.1828 -410.1828 -2.6680883 6.0036724 -11.610604 -2.3973337 -410.1828 0 337000 -410.18283 -410.18283 -2.3969131 -2.3386183 -2.8326031 -2.0195178 -410.18283 0 337100 -410.18283 -410.18283 -1.0583731 -1.8239558 -1.3319377 -0.019225708 -410.18283 0 337200 -410.18283 -410.18283 -0.15943583 0.15722999 -0.56914842 -0.066389072 -410.18283 0 337300 -410.18283 -410.18283 -0.020910414 -0.054465529 0.043364729 -0.051630442 -410.18283 0 337400 -410.18283 -410.18283 -0.0018114144 0.0012583137 -0.0058738091 -0.00081874776 -410.18283 0 337500 -410.18283 -410.18283 -3.9684364e-05 -0.00093743683 -0.0010839321 0.0019023158 -410.18283 0 337589 -410.18283 -410.18283 -5.5848529e-07 -5.8622438e-07 -4.498322e-07 -6.3939928e-07 -410.18283 0 Loop time of 0.941692 on 1 procs for 805 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.177975436 -410.182831696 -410.182831696 Force two-norm initial, final = 0.90166 9.08448e-10 Force max component initial, final = 0.848167 5.47567e-10 Final line search alpha, max atom move = 1 5.47567e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79456 | 0.79456 | 0.79456 | 0.0 | 84.38 Neigh | 0.037579 | 0.037579 | 0.037579 | 0.0 | 3.99 Comm | 0.027205 | 0.027205 | 0.027205 | 0.0 | 2.89 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.08 Other | | 0.08138 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 80 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337589 -410.25806 -410.25806 -271.89083 109.95158 -20.348578 -905.27549 -410.25806 0 337600 -410.26152 -410.26152 98.391843 86.946035 123.83947 84.390024 -410.26152 0 337700 -410.26223 -410.26223 -12.302 -7.8919047 -62.360375 33.34628 -410.26223 0 337800 -410.26223 -410.26223 -0.65766438 -1.6726484 0.44856882 -0.74891356 -410.26223 0 337900 -410.26223 -410.26223 -1.0026937 -1.7376317 -0.39601034 -0.87443894 -410.26223 0 338000 -410.26223 -410.26223 -0.084670602 -0.42999763 0.15331854 0.022667276 -410.26223 0 338100 -410.26223 -410.26223 -0.0022437281 -0.0017569155 -0.002866692 -0.0021075767 -410.26223 0 338200 -410.26223 -410.26223 -2.8755641e-05 -2.9345844e-05 -1.1881155e-05 -4.5039924e-05 -410.26223 0 338300 -410.26223 -410.26223 -4.9193773e-06 -4.8875403e-06 -4.9157418e-06 -4.9548498e-06 -410.26223 0 338400 -410.26223 -410.26223 -9.7110634e-09 -6.8606404e-09 -3.9265788e-08 1.6993238e-08 -410.26223 0 338434 -410.26223 -410.26223 -4.1846918e-09 -2.8082598e-09 -6.1387264e-09 -3.6070892e-09 -410.26223 0 Loop time of 0.990058 on 1 procs for 845 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.258057715 -410.262233098 -410.262233098 Force two-norm initial, final = 0.820176 9.8619e-12 Force max component initial, final = 0.774894 5.25347e-12 Final line search alpha, max atom move = 1 5.25347e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84391 | 0.84391 | 0.84391 | 0.0 | 85.24 Neigh | 0.025596 | 0.025596 | 0.025596 | 0.0 | 2.59 Comm | 0.026454 | 0.026454 | 0.026454 | 0.0 | 2.67 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.09 Other | | 0.09299 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 338434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338434 -410.32557 -410.32557 -247.66898 32.110371 -19.528735 -755.58857 -410.32557 0 338500 -410.32843 -410.32843 -56.556187 -66.987568 -46.061147 -56.619848 -410.32843 0 338600 -410.32851 -410.32851 -13.648452 -15.585725 -6.0097578 -19.349873 -410.32851 0 338700 -410.32852 -410.32852 1.1576707 1.3190195 0.060689579 2.0933032 -410.32852 0 338800 -410.32852 -410.32852 0.016575776 -0.3822691 0.5878911 -0.15589467 -410.32852 0 338900 -410.32852 -410.32852 0.18348224 0.18591481 0.04596331 0.31856861 -410.32852 0 338988 -410.32852 -410.32852 0.0033229982 0.015278182 0.0093347111 -0.014643898 -410.32852 0 Loop time of 0.7179 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 = -410.325565138 -410.328515238 -410.328515238 Force two-norm initial, final = 0.68102 4.55774e-05 Force max component initial, final = 0.646615 1.30699e-05 Final line search alpha, max atom move = 1 1.30699e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56962 | 0.56962 | 0.56962 | 0.0 | 79.35 Neigh | 0.063942 | 0.063942 | 0.063942 | 0.0 | 8.91 Comm | 0.022356 | 0.022356 | 0.022356 | 0.0 | 3.11 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.09 Other | | 0.06123 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 120 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338988 -410.37349 -410.37349 -193.01628 -49.128107 -2.0353244 -527.8854 -410.37349 0 339000 -410.37468 -410.37468 48.132689 74.345385 35.446336 34.606346 -410.37468 0 339100 -410.37494 -410.37494 -5.7926176 -0.85295327 -20.895326 4.3704262 -410.37494 0 339200 -410.37494 -410.37494 11.418942 13.239503 5.2006834 15.81664 -410.37494 0 339300 -410.37495 -410.37495 2.7073946 3.3471031 1.6425862 3.1324946 -410.37495 0 339400 -410.37495 -410.37495 0.0046732124 -0.082257475 0.10685685 -0.010579741 -410.37495 0 339500 -410.37495 -410.37495 0.0030576099 0.0026849128 0.00089740044 0.0055905163 -410.37495 0 339508 -410.37495 -410.37495 -0.0039646183 -0.00096889258 -0.0070375205 -0.0038874418 -410.37495 0 Loop time of 0.62807 on 1 procs for 520 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.373489048 -410.374946065 -410.374946065 Force two-norm initial, final = 0.47755 7.07155e-06 Force max component initial, final = 0.451659 6.02021e-06 Final line search alpha, max atom move = 1 6.02021e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51573 | 0.51573 | 0.51573 | 0.0 | 82.11 Neigh | 0.038369 | 0.038369 | 0.038369 | 0.0 | 6.11 Comm | 0.018739 | 0.018739 | 0.018739 | 0.0 | 2.98 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.10 Other | | 0.05449 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 339508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339508 -410.39621 -410.39621 -109.32812 -125.10683 33.427739 -236.30526 -410.39621 0 339600 -410.39654 -410.39654 -0.44802186 -2.1332232 4.2517214 -3.4625639 -410.39654 0 339700 -410.39654 -410.39654 -0.040268282 0.066306678 0.18202793 -0.36913946 -410.39654 0 339800 -410.39654 -410.39654 -0.28583579 -0.1274521 -0.28830756 -0.44174771 -410.39654 0 339900 -410.39654 -410.39654 0.0025726086 0.0032658844 0.012242982 -0.0077910407 -410.39654 0 340000 -410.39654 -410.39654 -8.5869989e-05 0.00025391659 -0.00027278796 -0.0002387386 -410.39654 0 340100 -410.39654 -410.39654 -8.3075814e-06 4.0119066e-05 -2.411484e-05 -4.092697e-05 -410.39654 0 340200 -410.39654 -410.39654 2.2116727e-07 3.096427e-07 4.7610374e-08 3.0624875e-07 -410.39654 0 340281 -410.39654 -410.39654 6.4148357e-10 4.5322316e-09 8.7744627e-09 -1.1382244e-08 -410.39654 0 Loop time of 0.965422 on 1 procs for 773 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.396213081 -410.396538661 -410.396538661 Force two-norm initial, final = 0.241226 1.37687e-11 Force max component initial, final = 0.202152 9.73735e-12 Final line search alpha, max atom move = 1 9.73735e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83793 | 0.83793 | 0.83793 | 0.0 | 86.79 Neigh | 0.015182 | 0.015182 | 0.015182 | 0.0 | 1.57 Comm | 0.023578 | 0.023578 | 0.023578 | 0.0 | 2.44 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.09 Other | | 0.08769 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 340281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340281 -410.39193 -410.39193 -13.205894 -191.31032 78.962631 72.730004 -410.39193 0 340300 -410.392 -410.392 -22.131389 -3.1986687 -33.172799 -30.022701 -410.392 0 340400 -410.39201 -410.39201 -3.2086502 -3.4643814 -3.568521 -2.593048 -410.39201 0 340500 -410.39201 -410.39201 -0.20311229 -0.47872515 0.11524076 -0.2458525 -410.39201 0 340600 -410.39201 -410.39201 -0.10977673 -0.14872908 -0.065408725 -0.11519238 -410.39201 0 340700 -410.39201 -410.39201 0.010745304 0.042511877 0.02494041 -0.035216374 -410.39201 0 340800 -410.39201 -410.39201 -8.6094724e-05 5.8004032e-05 0.00060658039 -0.0009228686 -410.39201 0 340900 -410.39201 -410.39201 -3.8725597e-05 -4.724732e-05 -1.7582085e-05 -5.1347387e-05 -410.39201 0 341000 -410.39201 -410.39201 -1.0893954e-06 1.8902116e-06 1.9396783e-06 -7.0980762e-06 -410.39201 0 341060 -410.39201 -410.39201 1.4907793e-07 1.3077919e-07 1.2651613e-07 1.8993849e-07 -410.39201 0 Loop time of 0.78774 on 1 procs for 779 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.39193271 -410.392009395 -410.392009395 Force two-norm initial, final = 0.190318 2.25664e-10 Force max component initial, final = 0.163646 1.62463e-10 Final line search alpha, max atom move = 1 1.62463e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68985 | 0.68985 | 0.68985 | 0.0 | 87.57 Neigh | 0.005481 | 0.005481 | 0.005481 | 0.0 | 0.70 Comm | 0.021396 | 0.021396 | 0.021396 | 0.0 | 2.72 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.10 Other | | 0.0701 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 341060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341060 -410.36361 -410.36361 72.364567 -245.33048 122.52 339.90418 -410.36361 0 341100 -410.36423 -410.36423 5.7709216 1.5778003 12.333151 3.4018138 -410.36423 0 341200 -410.36425 -410.36425 -0.2444127 0.17729876 -0.7815138 -0.12902305 -410.36425 0 341300 -410.36425 -410.36425 0.032155482 0.12883843 0.0039198241 -0.036291804 -410.36425 0 341400 -410.36425 -410.36425 0.0075185699 0.0059594271 0.0054829634 0.011113319 -410.36425 0 341500 -410.36425 -410.36425 9.0764815e-09 7.6800047e-08 -6.074557e-08 1.1174967e-08 -410.36425 0 341575 -410.36425 -410.36425 -2.1821885e-10 -1.5480676e-09 5.0550758e-09 -4.1616647e-09 -410.36425 0 Loop time of 0.74055 on 1 procs for 515 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.363613534 -410.364246748 -410.364246748 Force two-norm initial, final = 0.387092 1.05424e-11 Force max component initial, final = 0.290751 4.32382e-12 Final line search alpha, max atom move = 1 4.32382e-12 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64398 | 0.64398 | 0.64398 | 0.0 | 86.96 Neigh | 0.016453 | 0.016453 | 0.016453 | 0.0 | 2.22 Comm | 0.016148 | 0.016148 | 0.016148 | 0.0 | 2.18 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.07 Other | | 0.06332 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19746 ave 19746 max 19746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19746 Ave neighs/atom = 170.224 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 : 341575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341575 -410.31751 -410.31751 132.94113 -284.04587 154.14845 528.7208 -410.31751 0 341600 -410.31884 -410.31884 5.6579883 18.790987 43.853584 -45.670607 -410.31884 0 341700 -410.31896 -410.31896 -0.60582668 7.1495729 -8.4920304 -0.4750226 -410.31896 0 341800 -410.31896 -410.31896 1.0868362 0.72039311 0.87353706 1.6665785 -410.31896 0 341900 -410.31896 -410.31896 0.17374682 -0.17061548 0.6307113 0.061144646 -410.31896 0 342000 -410.31897 -410.31897 -0.012769624 -0.0093913059 -0.0099653263 -0.01895224 -410.31897 0 342100 -410.31897 -410.31897 -0.0073386794 -0.0040592782 -0.010424159 -0.0075326011 -410.31897 0 342178 -410.31897 -410.31897 -0.00029625805 -0.00033732276 -0.00039626369 -0.00015518771 -410.31897 0 Loop time of 0.736372 on 1 procs for 603 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 = -410.317507336 -410.318965046 -410.318965046 Force two-norm initial, final = 0.553361 4.72492e-07 Force max component initial, final = 0.452287 3.38971e-07 Final line search alpha, max atom move = 1 3.38971e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61729 | 0.61729 | 0.61729 | 0.0 | 83.83 Neigh | 0.033059 | 0.033059 | 0.033059 | 0.0 | 4.49 Comm | 0.021254 | 0.021254 | 0.021254 | 0.0 | 2.89 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.09 Other | | 0.06395 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 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 : 342178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342178 -410.27133 -410.27133 180.862 34.617354 -25.429237 533.39789 -410.27133 0 342200 -410.27256 -410.27256 -6.7540428 -9.1178008 -10.37265 -0.77167799 -410.27256 0 342300 -410.27269 -410.27269 0.73200522 -0.062023068 0.24642423 2.0116145 -410.27269 0 342400 -410.27269 -410.27269 0.24057939 -0.0085663111 0.10606093 0.62424356 -410.27269 0 342500 -410.27269 -410.27269 0.090342544 0.086320852 0.0014244655 0.18328231 -410.27269 0 342600 -410.27269 -410.27269 0.0035001435 -0.019893078 0.028457767 0.0019357421 -410.27269 0 342700 -410.27269 -410.27269 4.9397736e-05 1.1591451e-05 0.00012112382 1.5477937e-05 -410.27269 0 342800 -410.27269 -410.27269 2.4295393e-07 -8.805509e-07 1.6933531e-06 -8.3940411e-08 -410.27269 0 342900 -410.27269 -410.27269 -5.9286248e-07 -6.1017073e-07 -5.7486083e-07 -5.9355587e-07 -410.27269 0 343000 -410.27269 -410.27269 1.1888359e-08 8.9127833e-09 4.8573334e-08 -2.1821039e-08 -410.27269 0 343060 -410.27269 -410.27269 9.75183e-10 2.7835818e-09 7.4285832e-10 -6.0089114e-10 -410.27269 0 Loop time of 1.10344 on 1 procs for 882 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 = -410.271329607 -410.272693872 -410.272693872 Force two-norm initial, final = 0.483293 4.02055e-12 Force max component initial, final = 0.456333 2.38181e-12 Final line search alpha, max atom move = 1 2.38181e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9438 | 0.9438 | 0.9438 | 0.0 | 85.53 Neigh | 0.029208 | 0.029208 | 0.029208 | 0.0 | 2.65 Comm | 0.030874 | 0.030874 | 0.030874 | 0.0 | 2.80 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.09 Other | | 0.09834 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 343060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343060 -410.20856 -410.20856 185.02105 -287.08441 130.73897 711.4086 -410.20856 0 343100 -410.211 -410.211 20.2715 -5.7281011 99.057595 -32.514993 -410.211 0 343200 -410.21107 -410.21107 -1.1761987 -0.37978111 -1.6229888 -1.5258261 -410.21107 0 343300 -410.21107 -410.21107 -0.98348129 0.34480174 -1.3563658 -1.9388798 -410.21107 0 343400 -410.21107 -410.21107 -0.43006652 -0.77280287 -0.23271231 -0.28468438 -410.21107 0 343500 -410.21107 -410.21107 0.00075681407 0.0018913373 0.0013357545 -0.00095664961 -410.21107 0 343600 -410.21107 -410.21107 -8.5314358e-07 3.4770636e-06 1.0968648e-05 -1.7005142e-05 -410.21107 0 343700 -410.21107 -410.21107 -2.5343513e-07 -1.9290892e-07 -1.2276419e-07 -4.4463229e-07 -410.21107 0 343800 -410.21107 -410.21107 7.1102408e-10 7.919725e-10 5.8631685e-10 7.547829e-10 -410.21107 0 343856 -410.21107 -410.21107 -4.8978797e-10 -1.3919278e-09 6.7532375e-10 -7.5275983e-10 -410.21107 0 Loop time of 0.995341 on 1 procs for 796 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.208561896 -410.211073173 -410.211073173 Force two-norm initial, final = 0.699198 4.97913e-12 Force max component initial, final = 0.608707 1.37874e-12 Final line search alpha, max atom move = 1 1.37874e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83756 | 0.83756 | 0.83756 | 0.0 | 84.15 Neigh | 0.037786 | 0.037786 | 0.037786 | 0.0 | 3.80 Comm | 0.028809 | 0.028809 | 0.028809 | 0.0 | 2.89 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.09 Other | | 0.09008 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 67 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343856 -410.14443 -410.14443 206.81515 -265.90354 134.06772 752.28125 -410.14443 0 343900 -410.147 -410.147 -8.6730855 -0.89938248 -28.138803 3.0189287 -410.147 0 344000 -410.14712 -410.14712 -0.60669936 -1.219069 0.62416918 -1.2251983 -410.14712 0 344100 -410.14712 -410.14712 -0.63381685 -1.2758759 -0.076233398 -0.54934129 -410.14712 0 344200 -410.14712 -410.14712 -0.072533152 -0.16831432 -0.072239688 0.022954548 -410.14712 0 344300 -410.14712 -410.14712 -0.00018770881 0.0010039153 -0.0043424417 0.0027753999 -410.14712 0 344400 -410.14712 -410.14712 -1.2193218e-05 1.5652118e-05 -4.9107429e-05 -3.1243425e-06 -410.14712 0 344466 -410.14712 -410.14712 -2.9803195e-08 -3.3659167e-08 -2.6968017e-08 -2.8782401e-08 -410.14712 0 Loop time of 0.843736 on 1 procs for 610 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.14443326 -410.147121392 -410.147121392 Force two-norm initial, final = 0.726786 5.54324e-11 Force max component initial, final = 0.64377 2.88156e-11 Final line search alpha, max atom move = 1 2.88156e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69729 | 0.69729 | 0.69729 | 0.0 | 82.64 Neigh | 0.058102 | 0.058102 | 0.058102 | 0.0 | 6.89 Comm | 0.022883 | 0.022883 | 0.022883 | 0.0 | 2.71 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.08 Other | | 0.06463 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 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 : 344466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344466 -410.08387 -410.08387 222.08184 -207.3847 128.1323 745.49792 -410.08387 0 344500 -410.08627 -410.08627 11.286739 9.1176856 13.292978 11.449554 -410.08627 0 344600 -410.08637 -410.08637 0.19010861 0.16117653 -0.3339738 0.7431231 -410.08637 0 344700 -410.08637 -410.08637 -0.015426045 0.072181151 -0.056290845 -0.062168443 -410.08637 0 344800 -410.08637 -410.08637 0.0037885309 -0.0058788263 -0.0076458974 0.024890316 -410.08637 0 344900 -410.08637 -410.08637 0.0026628968 -0.0023088745 0.0038397068 0.006457858 -410.08637 0 344937 -410.08637 -410.08637 8.4994233e-05 0.00017992679 0.00014728745 -7.2231547e-05 -410.08637 0 Loop time of 0.585645 on 1 procs for 471 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.083865478 -410.086373817 -410.086373817 Force two-norm initial, final = 0.704001 3.72674e-07 Force max component initial, final = 0.638068 1.54054e-07 Final line search alpha, max atom move = 1 1.54054e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49385 | 0.49385 | 0.49385 | 0.0 | 84.33 Neigh | 0.020853 | 0.020853 | 0.020853 | 0.0 | 3.56 Comm | 0.016955 | 0.016955 | 0.016955 | 0.0 | 2.90 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.10 Other | | 0.0533 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 344937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344937 -410.03098 -410.03098 229.54739 -119.9488 116.127 692.46397 -410.03098 0 345000 -410.03302 -410.03302 13.536477 7.0693741 19.515828 14.024229 -410.03302 0 345100 -410.03304 -410.03304 -0.30360562 -0.38496048 -1.4670746 0.94121823 -410.03304 0 345200 -410.03305 -410.03305 -0.34310413 0.29128465 -0.37753475 -0.94306231 -410.03305 0 345300 -410.03305 -410.03305 -0.30605689 -0.25930069 -0.28956658 -0.3693034 -410.03305 0 345400 -410.03305 -410.03305 -0.0097673378 -0.0078942625 -0.011282435 -0.010125316 -410.03305 0 345500 -410.03305 -410.03305 -2.695122e-06 -1.7173562e-05 8.2590454e-06 8.2915019e-07 -410.03305 0 345555 -410.03305 -410.03305 -2.9379258e-07 -2.4830352e-07 1.9144358e-07 -8.2451779e-07 -410.03305 0 Loop time of 0.773155 on 1 procs for 618 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 = -410.030978396 -410.033045311 -410.033045311 Force two-norm initial, final = 0.638788 7.75572e-10 Force max component initial, final = 0.592782 7.05763e-10 Final line search alpha, max atom move = 1 7.05763e-10 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66226 | 0.66226 | 0.66226 | 0.0 | 85.66 Neigh | 0.02265 | 0.02265 | 0.02265 | 0.0 | 2.93 Comm | 0.020879 | 0.020879 | 0.020879 | 0.0 | 2.70 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.10 Other | | 0.06645 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4225 ave 4225 max 4225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 Neighbor list builds = 43 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 : 345555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345555 -409.98837 -409.98837 217.55542 -39.668577 97.613671 594.72118 -409.98837 0 345600 -409.9898 -409.9898 7.2431114 16.336982 5.0013147 0.3910372 -409.9898 0 345700 -409.98984 -409.98984 -0.27280712 -1.1391054 -0.094273045 0.41495711 -409.98984 0 345800 -409.98984 -409.98984 -0.13846717 -0.2661791 0.27554507 -0.42476748 -409.98984 0 345900 -409.98984 -409.98984 0.31524634 0.52775194 0.060807889 0.35717918 -409.98984 0 346000 -409.98984 -409.98984 0.00046546704 -0.0079224819 -0.0038443041 0.013163187 -409.98984 0 346100 -409.98984 -409.98984 1.2332406e-05 2.5754215e-05 -4.1461283e-06 1.5389133e-05 -409.98984 0 346168 -409.98984 -409.98984 1.4684014e-05 1.5937305e-05 1.4205358e-05 1.3909377e-05 -409.98984 0 Loop time of 0.985883 on 1 procs for 613 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.98837447 -409.989844257 -409.989844257 Force two-norm initial, final = 0.540815 2.22851e-08 Force max component initial, final = 0.509204 1.36488e-08 Final line search alpha, max atom move = 1 1.36488e-08 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82309 | 0.82309 | 0.82309 | 0.0 | 83.49 Neigh | 0.067219 | 0.067219 | 0.067219 | 0.0 | 6.82 Comm | 0.023013 | 0.023013 | 0.023013 | 0.0 | 2.33 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.08 Other | | 0.0716 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 346168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346168 -409.95732 -409.95732 177.34136 -1.630223 71.924112 461.73019 -409.95732 0 346200 -409.9581 -409.9581 7.5200027 5.6678781 4.1846406 12.707489 -409.9581 0 346300 -409.95817 -409.95817 0.28709488 -0.81951024 1.2582138 0.42258111 -409.95817 0 346400 -409.95817 -409.95817 -0.080006693 0.4007647 -0.22486333 -0.41592145 -409.95817 0 346500 -409.95817 -409.95817 0.0064246848 0.003846687 0.0054771436 0.0099502236 -409.95817 0 346600 -409.95817 -409.95817 1.6235352e-06 -8.6420895e-05 3.5358971e-05 5.593253e-05 -409.95817 0 346700 -409.95817 -409.95817 1.193366e-08 -1.2140289e-08 1.2870833e-08 3.5070437e-08 -409.95817 0 346800 -409.95817 -409.95817 6.3355673e-09 1.4366938e-08 1.6975091e-08 -1.2335326e-08 -409.95817 0 346827 -409.95817 -409.95817 1.3838865e-09 1.8568843e-09 1.6607044e-09 6.3407091e-10 -409.95817 0 Loop time of 0.882852 on 1 procs for 659 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.957319425 -409.958167398 -409.958167398 Force two-norm initial, final = 0.417145 4.77138e-12 Force max component initial, final = 0.395407 1.59043e-12 Final line search alpha, max atom move = 1 1.59043e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75211 | 0.75211 | 0.75211 | 0.0 | 85.19 Neigh | 0.032372 | 0.032372 | 0.032372 | 0.0 | 3.67 Comm | 0.023584 | 0.023584 | 0.023584 | 0.0 | 2.67 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.09 Other | | 0.07384 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346827 -409.93826 -409.93826 118.87631 2.3989261 43.120368 311.10963 -409.93826 0 346900 -409.9386 -409.9386 -1.4079821 3.0715226 -7.1758609 -0.11960796 -409.9386 0 347000 -409.93861 -409.93861 0.4816826 0.57358784 1.0103877 -0.13892771 -409.93861 0 347100 -409.93861 -409.93861 0.47338553 0.48854431 -0.29724682 1.2288591 -409.93861 0 347200 -409.93861 -409.93861 0.023016247 0.022959984 0.025064438 0.021024318 -409.93861 0 347300 -409.93861 -409.93861 -1.1950761e-05 -6.5808561e-05 0.00026024425 -0.00023028797 -409.93861 0 347400 -409.93861 -409.93861 -1.2879951e-07 3.3074123e-08 -4.0846201e-07 -1.1010659e-08 -409.93861 0 347500 -409.93861 -409.93861 8.4084402e-09 1.8972869e-10 3.0218763e-08 -5.1831713e-09 -409.93861 0 347543 -409.93861 -409.93861 -1.1529657e-09 -1.8856946e-09 6.8062868e-11 -1.6412653e-09 -409.93861 0 Loop time of 0.895975 on 1 procs for 716 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 = -409.938256186 -409.938607071 -409.938607071 Force two-norm initial, final = 0.27867 3.3071e-12 Force max component initial, final = 0.266461 1.61525e-12 Final line search alpha, max atom move = 1 1.61525e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74963 | 0.74963 | 0.74963 | 0.0 | 83.67 Neigh | 0.020044 | 0.020044 | 0.020044 | 0.0 | 2.24 Comm | 0.024487 | 0.024487 | 0.024487 | 0.0 | 2.73 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.10 Other | | 0.1008 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 347543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347543 -409.93138 -409.93138 63.583166 13.989262 17.688613 159.07162 -409.93138 0 347600 -409.93145 -409.93145 -1.2615175 -1.204713 -1.2765085 -1.3033311 -409.93145 0 347700 -409.93145 -409.93145 -0.021340782 -0.10320705 0.025805563 0.013379136 -409.93145 0 347800 -409.93145 -409.93145 -0.015697543 -0.012242331 -0.021482917 -0.013367379 -409.93145 0 347900 -409.93145 -409.93145 -2.2678501e-06 2.7735799e-05 -6.2139561e-05 2.7600212e-05 -409.93145 0 347905 -409.93145 -409.93145 6.9792353e-07 6.5208695e-07 1.6057451e-06 -1.6406141e-07 -409.93145 0 Loop time of 0.432841 on 1 procs for 362 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 = -409.931380586 -409.931452746 -409.931452746 Force two-norm initial, final = 0.140674 3.26126e-07 Force max component initial, final = 0.136256 9.59734e-08 Final line search alpha, max atom move = 1 9.59734e-08 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37136 | 0.37136 | 0.37136 | 0.0 | 85.80 Neigh | 0.011911 | 0.011911 | 0.011911 | 0.0 | 2.75 Comm | 0.011925 | 0.011925 | 0.011925 | 0.0 | 2.75 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.10 Other | | 0.03715 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 347905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347905 -409.93667 -409.93667 12.296794 35.466842 -4.7482279 6.1717673 -409.93667 0 348000 -409.93669 -409.93669 -0.036617026 0.35854371 -1.229547 0.76115219 -409.93669 0 348100 -409.93669 -409.93669 0.068654855 0.052710121 0.081131765 0.072122678 -409.93669 0 348200 -409.93669 -409.93669 0.001011929 0.0020520607 0.0013375137 -0.00035378728 -409.93669 0 348300 -409.93669 -409.93669 -1.0949994e-06 -4.708786e-05 5.0316834e-05 -6.5139721e-06 -409.93669 0 348371 -409.93669 -409.93669 -2.3332467e-08 -2.8895337e-08 -2.0717188e-08 -2.0384876e-08 -409.93669 0 Loop time of 0.545503 on 1 procs for 466 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.936669479 -409.936692765 -409.936692765 Force two-norm initial, final = 0.0388681 4.22842e-11 Force max component initial, final = 0.0303814 2.47519e-11 Final line search alpha, max atom move = 1 2.47519e-11 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47341 | 0.47341 | 0.47341 | 0.0 | 86.78 Neigh | 0.015133 | 0.015133 | 0.015133 | 0.0 | 2.77 Comm | 0.013246 | 0.013246 | 0.013246 | 0.0 | 2.43 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.09 Other | | 0.04316 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4246 ave 4246 max 4246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 348371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348371 -409.95371 -409.95371 -51.119858 32.766137 -29.330385 -156.79532 -409.95371 0 348400 -409.95391 -409.95391 0.4432644 4.3353857 17.688376 -20.693969 -409.95391 0 348500 -409.95392 -409.95392 -0.76616075 -0.71020907 -1.1524969 -0.43577631 -409.95392 0 348600 -409.95392 -409.95392 -0.84666678 -1.6410639 -1.0155565 0.11662013 -409.95392 0 348700 -409.95392 -409.95392 -0.37204651 -0.052919413 -0.30743856 -0.75578156 -409.95392 0 348800 -409.95392 -409.95392 0.02870347 -0.11209759 -0.098129159 0.29633716 -409.95392 0 348900 -409.95392 -409.95392 0.0019521844 0.010483903 -0.011055622 0.0064282728 -409.95392 0 349000 -409.95392 -409.95392 0.0002963937 0.00048570387 0.00018542177 0.00021805545 -409.95392 0 349100 -409.95392 -409.95392 0.0008249028 0.00085618033 0.00086598481 0.00075254326 -409.95392 0 349200 -409.95392 -409.95392 1.3489853e-09 2.014233e-09 7.2571053e-09 -5.2243824e-09 -409.95392 0 349292 -409.95392 -409.95392 1.7881386e-09 7.0789133e-10 1.8483298e-09 2.8081947e-09 -409.95392 0 Loop time of 0.994177 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 = -409.953705888 -409.953919708 -409.953919708 Force two-norm initial, final = 0.153829 5.33526e-12 Force max component initial, final = 0.134314 2.40558e-12 Final line search alpha, max atom move = 1 2.40558e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86461 | 0.86461 | 0.86461 | 0.0 | 86.97 Neigh | 0.012127 | 0.012127 | 0.012127 | 0.0 | 1.22 Comm | 0.027991 | 0.027991 | 0.027991 | 0.0 | 2.82 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.11 Other | | 0.0882 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 349292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349292 -409.98201 -409.98201 -119.30212 21.406882 -55.558908 -323.75432 -409.98201 0 349300 -409.98251 -409.98251 23.800027 54.889471 -13.176523 29.687134 -409.98251 0 349400 -409.98266 -409.98266 -0.65391119 -4.3849415 -0.26374873 2.6869567 -409.98266 0 349500 -409.98266 -409.98266 0.83008929 0.50874447 0.71869776 1.2628256 -409.98266 0 349600 -409.98266 -409.98266 1.0559916 1.1848708 0.57191066 1.4111932 -409.98266 0 349700 -409.98266 -409.98266 -0.033447846 0.00066138852 -0.039203089 -0.061801838 -409.98266 0 349800 -409.98266 -409.98266 -8.27403e-07 -6.0473625e-06 1.6382172e-05 -1.2817018e-05 -409.98266 0 349900 -409.98266 -409.98266 -5.464613e-08 -8.3964403e-08 -1.2714926e-07 4.7175274e-08 -409.98266 0 349945 -409.98266 -409.98266 2.7360712e-09 4.3824928e-10 -6.3610513e-08 7.1380477e-08 -409.98266 0 Loop time of 0.732624 on 1 procs for 653 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 = -409.982011327 -409.982659695 -409.982659695 Force two-norm initial, final = 0.30159 8.23054e-11 Force max component initial, final = 0.27732 6.1144e-11 Final line search alpha, max atom move = 1 6.1144e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62521 | 0.62521 | 0.62521 | 0.0 | 85.34 Neigh | 0.02163 | 0.02163 | 0.02163 | 0.0 | 2.95 Comm | 0.020493 | 0.020493 | 0.020493 | 0.0 | 2.80 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.10 Other | | 0.06441 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 349945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349945 -410.02118 -410.02118 -168.91485 45.496478 -77.345685 -474.89533 -410.02118 0 350000 -410.02239 -410.02239 -5.6012026 -11.330623 8.2818697 -13.754855 -410.02239 0 350100 -410.02242 -410.02242 -0.37988312 0.94864805 -1.5063379 -0.58195946 -410.02242 0 350200 -410.02242 -410.02242 -0.092478985 -0.62420473 0.44105917 -0.094291398 -410.02242 0 350300 -410.02242 -410.02242 -0.58954325 -0.60155362 -0.57482387 -0.59225226 -410.02242 0 350400 -410.02242 -410.02242 0.0013458163 0.0085686563 -0.016766092 0.012234885 -410.02242 0 350500 -410.02242 -410.02242 8.9707645e-05 7.5607276e-05 0.00011428222 7.923344e-05 -410.02242 0 350600 -410.02242 -410.02242 2.4712014e-06 2.3933586e-06 6.8306957e-06 -1.8104502e-06 -410.02242 0 350678 -410.02242 -410.02242 9.5948967e-08 -2.7131618e-06 3.9586962e-06 -9.5768749e-07 -410.02242 0 Loop time of 0.839324 on 1 procs for 733 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 = -410.021181334 -410.022423714 -410.022423714 Force two-norm initial, final = 0.438126 4.21664e-09 Force max component initial, final = 0.406739 3.39005e-09 Final line search alpha, max atom move = 1 3.39005e-09 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70063 | 0.70063 | 0.70063 | 0.0 | 83.48 Neigh | 0.04513 | 0.04513 | 0.04513 | 0.0 | 5.38 Comm | 0.023286 | 0.023286 | 0.023286 | 0.0 | 2.77 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.10 Other | | 0.0693 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 350678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350678 -410.07031 -410.07031 -192.41805 108.02717 -92.03443 -593.24688 -410.07031 0 350700 -410.07198 -410.07198 -10.933515 18.705528 -24.716944 -26.78913 -410.07198 0 350800 -410.07216 -410.07216 0.18648834 -1.046245 7.7445471 -6.1388371 -410.07216 0 350900 -410.07216 -410.07216 0.18158714 0.29283647 0.076328664 0.1755963 -410.07216 0 351000 -410.07216 -410.07216 0.1152255 0.024288728 0.074750686 0.24663708 -410.07216 0 351100 -410.07216 -410.07216 -0.0002281191 -0.00053342501 0.0016226769 -0.0017736092 -410.07216 0 351200 -410.07216 -410.07216 -8.4151613e-06 -9.0376972e-06 -1.0757463e-05 -5.4503234e-06 -410.07216 0 351300 -410.07216 -410.07216 -1.7864447e-09 -5.1464183e-09 5.3095414e-08 -5.330833e-08 -410.07216 0 351314 -410.07216 -410.07216 -2.6527933e-08 -9.9095766e-09 -7.7556024e-09 -6.1918619e-08 -410.07216 0 Loop time of 0.772938 on 1 procs for 636 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.070306233 -410.072157332 -410.072157332 Force two-norm initial, final = 0.549904 8.80016e-11 Force max component initial, final = 0.508027 5.30287e-11 Final line search alpha, max atom move = 1 5.30287e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65894 | 0.65894 | 0.65894 | 0.0 | 85.25 Neigh | 0.029727 | 0.029727 | 0.029727 | 0.0 | 3.85 Comm | 0.02077 | 0.02077 | 0.02077 | 0.0 | 2.69 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.10 Other | | 0.06261 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 351314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351314 -410.12731 -410.12731 -199.72184 174.22282 -102.19549 -671.19285 -410.12731 0 351400 -410.12961 -410.12961 13.575996 3.5874597 17.152259 19.988269 -410.12961 0 351500 -410.12965 -410.12965 -4.7082767 -4.3196246 -2.7488993 -7.0563063 -410.12965 0 351600 -410.12965 -410.12965 -1.4311578 -2.337467 -0.13789044 -1.818116 -410.12965 0 351700 -410.12965 -410.12965 -0.002201623 0.042632162 0.075890749 -0.12512778 -410.12965 0 351800 -410.12965 -410.12965 9.8832714e-05 -0.00078879588 -0.00030516835 0.0013904624 -410.12965 0 351900 -410.12965 -410.12965 -7.3983919e-07 -3.6047853e-05 -4.9112107e-06 3.8739546e-05 -410.12965 0 352000 -410.12965 -410.12965 3.3736597e-07 4.4291679e-07 3.434836e-07 2.2569753e-07 -410.12965 0 352076 -410.12965 -410.12965 2.719579e-09 2.6931704e-09 3.9801702e-09 1.4853963e-09 -410.12965 0 Loop time of 0.864077 on 1 procs for 762 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.127307553 -410.129648915 -410.129648915 Force two-norm initial, final = 0.629789 1.22041e-11 Force max component initial, final = 0.574675 3.40732e-12 Final line search alpha, max atom move = 1 3.40732e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72448 | 0.72448 | 0.72448 | 0.0 | 83.84 Neigh | 0.040329 | 0.040329 | 0.040329 | 0.0 | 4.67 Comm | 0.024892 | 0.024892 | 0.024892 | 0.0 | 2.88 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.10 Other | | 0.07339 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 352076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352076 -410.18864 -410.18864 -200.07163 216.95842 -110.27781 -706.89549 -410.18864 0 352100 -410.19105 -410.19105 87.20721 176.18994 18.769483 66.662209 -410.19105 0 352200 -410.19124 -410.19124 0.5786769 1.1690073 1.6919142 -1.1248909 -410.19124 0 352300 -410.19124 -410.19124 0.025338622 -1.5179439 1.9278203 -0.33386056 -410.19124 0 352400 -410.19124 -410.19124 -0.17182855 -0.46886928 -0.095476418 0.048860061 -410.19124 0 352500 -410.19124 -410.19124 -0.0026492459 -0.0010523678 -0.0016547603 -0.0052406097 -410.19124 0 352578 -410.19124 -410.19124 -1.458601e-05 5.4600252e-05 -5.9887441e-05 -3.847084e-05 -410.19124 0 Loop time of 0.648198 on 1 procs for 502 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.188641878 -410.19123773 -410.19123773 Force two-norm initial, final = 0.670293 3.56533e-07 Force max component initial, final = 0.605134 8.27702e-08 Final line search alpha, max atom move = 1 8.27702e-08 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5319 | 0.5319 | 0.5319 | 0.0 | 82.06 Neigh | 0.036894 | 0.036894 | 0.036894 | 0.0 | 5.69 Comm | 0.017292 | 0.017292 | 0.017292 | 0.0 | 2.67 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.01 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.08 Other | | 0.06148 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 352578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352578 -410.24934 -410.24934 -189.92177 237.28516 -113.95521 -693.09524 -410.24934 0 352600 -410.25163 -410.25163 64.119906 75.584188 55.752577 61.022953 -410.25163 0 352700 -410.25182 -410.25182 -0.35577638 -6.916753 12.214465 -6.3650408 -410.25182 0 352800 -410.25182 -410.25182 0.67687954 0.62759884 1.2300589 0.17298084 -410.25182 0 352900 -410.25182 -410.25182 0.21215456 0.3792655 -0.0052577694 0.26245595 -410.25182 0 353000 -410.25182 -410.25182 -0.11287397 -0.073745342 -0.14574557 -0.11913098 -410.25182 0 353007 -410.25182 -410.25182 0.0040112754 -0.014746224 -0.011491176 0.038271226 -410.25182 0 Loop time of 0.496864 on 1 procs for 429 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.249335862 -410.251818521 -410.251818521 Force two-norm initial, final = 0.663209 3.95966e-05 Force max component initial, final = 0.593215 3.2762e-05 Final line search alpha, max atom move = 1 3.2762e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40554 | 0.40554 | 0.40554 | 0.0 | 81.62 Neigh | 0.034591 | 0.034591 | 0.034591 | 0.0 | 6.96 Comm | 0.014856 | 0.014856 | 0.014856 | 0.0 | 2.99 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.08 Other | | 0.04136 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 353007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353007 -410.30306 -410.30306 -159.95883 240.98313 -107.8446 -613.01504 -410.30306 0 353100 -410.30496 -410.30496 -3.2730606 2.1615549 -7.6099004 -4.3708363 -410.30496 0 353200 -410.30497 -410.30497 -3.6242844 -14.310908 -6.4758498 9.9139044 -410.30497 0 353300 -410.30497 -410.30497 0.49196102 0.63048843 0.40093098 0.44446365 -410.30497 0 353400 -410.30497 -410.30497 0.0090050062 0.05361457 -0.017710708 -0.0088888433 -410.30497 0 353500 -410.30497 -410.30497 3.2836093e-05 0.00010728814 0.00011156899 -0.00012034885 -410.30497 0 353600 -410.30497 -410.30497 8.1247813e-06 9.5699959e-06 1.1529634e-05 3.2747142e-06 -410.30497 0 353700 -410.30497 -410.30497 -1.3219082e-06 -1.9517965e-06 -3.4195386e-07 -1.6719741e-06 -410.30497 0 353743 -410.30497 -410.30497 -9.1615899e-09 1.2989687e-09 -1.9708819e-08 -9.074919e-09 -410.30497 0 Loop time of 1.22798 on 1 procs for 736 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.303057748 -410.304970977 -410.304970977 Force two-norm initial, final = 0.595144 2.17266e-11 Force max component initial, final = 0.524587 1.68648e-11 Final line search alpha, max atom move = 1 1.68648e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0292 | 1.0292 | 1.0292 | 0.0 | 83.81 Neigh | 0.023971 | 0.023971 | 0.023971 | 0.0 | 1.95 Comm | 0.022034 | 0.022034 | 0.022034 | 0.0 | 1.79 Output | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.04 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.06 Other | | 0.1516 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 353743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353743 -410.34247 -410.34247 -105.54857 224.98217 -90.777908 -450.84997 -410.34247 0 353800 -410.34346 -410.34346 0.59555443 12.02825 1.7678357 -12.009422 -410.34346 0 353900 -410.34348 -410.34348 0.51934237 -1.4590518 1.2468165 1.7702625 -410.34348 0 354000 -410.34348 -410.34348 0.34632769 0.42219221 -0.18479437 0.80158523 -410.34348 0 354100 -410.34348 -410.34348 -1.4534118 -2.0680316 -1.3557852 -0.9364188 -410.34348 0 354200 -410.34348 -410.34348 -0.00061801977 -1.9164904e-05 -0.00088099537 -0.00095389904 -410.34348 0 354300 -410.34348 -410.34348 -0.0003805504 -0.00024276552 -0.00067606675 -0.00022281892 -410.34348 0 354400 -410.34348 -410.34348 -4.2160274e-08 1.2244307e-08 -2.175143e-07 7.8789169e-08 -410.34348 0 354465 -410.34348 -410.34348 -1.3115772e-07 -1.3788393e-07 -1.1484237e-07 -1.4074687e-07 -410.34348 0 Loop time of 0.931931 on 1 procs for 722 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.34247142 -410.343484211 -410.343484211 Force two-norm initial, final = 0.454119 2.47885e-10 Force max component initial, final = 0.385761 1.20446e-10 Final line search alpha, max atom move = 1 1.20446e-10 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79045 | 0.79045 | 0.79045 | 0.0 | 84.82 Neigh | 0.057373 | 0.057373 | 0.057373 | 0.0 | 6.16 Comm | 0.021499 | 0.021499 | 0.021499 | 0.0 | 2.31 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.07 Other | | 0.06179 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 354465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354465 -410.36057 -410.36057 -29.960708 183.94413 -66.408061 -207.4182 -410.36057 0 354500 -410.36078 -410.36078 -5.6128211 16.896424 -4.0883469 -29.646541 -410.36078 0 354600 -410.36079 -410.36079 0.86034598 0.23925051 0.65815644 1.683631 -410.36079 0 354700 -410.36079 -410.36079 0.39645239 -0.43513108 1.0766943 0.54779396 -410.36079 0 354800 -410.36079 -410.36079 0.39279849 -0.24650672 0.55654337 0.86835882 -410.36079 0 354900 -410.36079 -410.36079 -0.017230683 -0.074892721 -0.025943079 0.04914375 -410.36079 0 355000 -410.36079 -410.36079 -0.0094512141 -0.0079348004 -0.020950831 0.00053198955 -410.36079 0 355100 -410.36079 -410.36079 -0.00435782 -0.0028735185 -0.0053007701 -0.0048991713 -410.36079 0 355200 -410.36079 -410.36079 -0.00037549984 -0.00037356078 -0.00038251726 -0.00037042148 -410.36079 0 355217 -410.36079 -410.36079 -6.6176932e-05 -0.00021521931 -0.00014641014 0.00016309865 -410.36079 0 Loop time of 0.786556 on 1 procs for 752 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.360566385 -410.360790753 -410.360790753 Force two-norm initial, final = 0.249685 2.65302e-07 Force max component initial, final = 0.177457 1.84096e-07 Final line search alpha, max atom move = 1 1.84096e-07 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69321 | 0.69321 | 0.69321 | 0.0 | 88.13 Neigh | 0.011216 | 0.011216 | 0.011216 | 0.0 | 1.43 Comm | 0.019821 | 0.019821 | 0.019821 | 0.0 | 2.52 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.09 Other | | 0.06146 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355217 -410.3529 -410.3529 55.547066 116.66557 -41.108956 91.084587 -410.3529 0 355300 -410.35301 -410.35301 -2.7151379 -2.4346179 -1.3729469 -4.3378488 -410.35301 0 355400 -410.35301 -410.35301 -2.4264413 -0.61614994 -3.303282 -3.3598918 -410.35301 0 355500 -410.35301 -410.35301 -1.3074795 -0.35908634 -1.9019932 -1.6613588 -410.35301 0 355600 -410.35301 -410.35301 0.23610944 0.33155692 -0.37337429 0.7501457 -410.35301 0 355700 -410.35301 -410.35301 -0.34093166 -0.31494805 -0.46234786 -0.24549907 -410.35301 0 355800 -410.35301 -410.35301 -0.028804177 -0.030610862 -0.044351286 -0.011450385 -410.35301 0 355900 -410.35301 -410.35301 -0.012351198 -0.017083446 -0.0038655435 -0.016104604 -410.35301 0 356000 -410.35301 -410.35301 -2.1877354e-08 4.9055936e-07 -5.0507579e-07 -5.1115631e-08 -410.35301 0 356100 -410.35301 -410.35301 -1.9604123e-08 8.8421579e-10 -6.3595281e-08 3.8986955e-09 -410.35301 0 356154 -410.35301 -410.35301 -5.2939931e-09 1.7044982e-09 -6.6580823e-09 -1.0928395e-08 -410.35301 0 Loop time of 1.04276 on 1 procs for 937 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.352901215 -410.353009313 -410.353009313 Force two-norm initial, final = 0.138466 1.21598e-11 Force max component initial, final = 0.099811 9.34968e-12 Final line search alpha, max atom move = 1 9.34968e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93249 | 0.93249 | 0.93249 | 0.0 | 89.42 Neigh | 0.0032642 | 0.0032642 | 0.0032642 | 0.0 | 0.31 Comm | 0.025383 | 0.025383 | 0.025383 | 0.0 | 2.43 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.09 Other | | 0.08049 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356154 -410.31945 -410.31945 136.10312 30.08822 -19.835506 398.05664 -410.31945 0 356200 -410.32032 -410.32032 2.9998717 -6.3730058 16.829463 -1.4568424 -410.32032 0 356300 -410.32034 -410.32034 -1.7971501 -3.1698664 -0.14859988 -2.0729839 -410.32034 0 356400 -410.32034 -410.32034 -0.55173425 -1.6905511 0.25277271 -0.2174244 -410.32034 0 356500 -410.32034 -410.32034 -0.15937602 -0.40563513 -0.20576594 0.13327301 -410.32034 0 356600 -410.32034 -410.32034 -0.12630495 -0.07041407 -0.14231853 -0.16618225 -410.32034 0 356700 -410.32034 -410.32034 -0.00089249708 0.0029915685 -0.010242038 0.0045729783 -410.32034 0 356800 -410.32034 -410.32034 -0.00018533197 4.1461072e-05 -0.00031113822 -0.00028631877 -410.32034 0 356880 -410.32034 -410.32034 -9.01548e-07 -1.651959e-05 -1.1947911e-05 2.5762858e-05 -410.32034 0 Loop time of 0.807796 on 1 procs for 726 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.319452888 -410.320344675 -410.320344675 Force two-norm initial, final = 0.363793 2.82164e-08 Force max component initial, final = 0.340564 2.20402e-08 Final line search alpha, max atom move = 1 2.20402e-08 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70313 | 0.70313 | 0.70313 | 0.0 | 87.04 Neigh | 0.019455 | 0.019455 | 0.019455 | 0.0 | 2.41 Comm | 0.020627 | 0.020627 | 0.020627 | 0.0 | 2.55 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.09 Other | | 0.06373 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356880 -410.2645 -410.2645 196.28328 -65.664853 -5.3962519 659.91095 -410.2645 0 356900 -410.26651 -410.26651 -62.471331 -17.703607 -67.216766 -102.49362 -410.26651 0 357000 -410.26671 -410.26671 -2.3483939 0.77001147 -6.9807239 -0.83446918 -410.26671 0 357100 -410.26672 -410.26672 -2.7799027 -6.523102 1.4471161 -3.263722 -410.26672 0 357200 -410.26672 -410.26672 0.09192034 -0.28878388 0.21589014 0.34865476 -410.26672 0 357300 -410.26672 -410.26672 -0.0068949641 -0.0028425476 -0.020587725 0.0027453802 -410.26672 0 357400 -410.26672 -410.26672 -8.0935461e-05 0.00043769776 -0.00077326715 9.276301e-05 -410.26672 0 357500 -410.26672 -410.26672 8.4704905e-08 -3.501433e-07 -9.4460103e-07 1.548859e-06 -410.26672 0 357529 -410.26672 -410.26672 3.9900818e-07 3.9320667e-07 3.4922546e-07 4.5459242e-07 -410.26672 0 Loop time of 0.809164 on 1 procs for 649 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.264497413 -410.266718963 -410.266718963 Force two-norm initial, final = 0.600608 6.67652e-10 Force max component initial, final = 0.564658 3.88917e-10 Final line search alpha, max atom move = 1 3.88917e-10 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67039 | 0.67039 | 0.67039 | 0.0 | 82.85 Neigh | 0.030335 | 0.030335 | 0.030335 | 0.0 | 3.75 Comm | 0.019491 | 0.019491 | 0.019491 | 0.0 | 2.41 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.08 Other | | 0.08814 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 357529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357529 -410.19454 -410.19454 228.90967 -157.42231 2.9598456 841.19148 -410.19454 0 357600 -410.19797 -410.19797 -1.834749 -2.7289914 -3.9868498 1.2115942 -410.19797 0 357700 -410.198 -410.198 -0.8197882 -0.91794616 -2.3457689 0.80435044 -410.198 0 357800 -410.198 -410.198 -1.6988569 -1.5786228 -2.0327142 -1.4852338 -410.198 0 357900 -410.198 -410.198 0.01947772 -1.2364577 0.56700421 0.72788667 -410.198 0 358000 -410.198 -410.198 -0.017094667 0.16361244 -0.087490734 -0.12740571 -410.198 0 358100 -410.198 -410.198 -0.0075005797 -0.0086333683 -0.0087690333 -0.0050993373 -410.198 0 358200 -410.198 -410.198 -0.0017741824 -0.015668311 0.0028399129 0.0075058507 -410.198 0 358300 -410.198 -410.198 5.0118632e-07 6.676488e-07 7.2024393e-07 1.1566624e-07 -410.198 0 358400 -410.198 -410.198 -3.0867325e-07 -2.4592733e-07 -2.8434092e-07 -3.957515e-07 -410.198 0 358463 -410.198 -410.198 8.8886844e-10 1.3281306e-10 1.0964312e-09 1.437361e-09 -410.198 0 Loop time of 1.39992 on 1 procs for 934 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.194535136 -410.197997295 -410.197997295 Force two-norm initial, final = 0.773419 2.81669e-12 Force max component initial, final = 0.719881 1.22983e-12 Final line search alpha, max atom move = 1 1.22983e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1481 | 1.1481 | 1.1481 | 0.0 | 82.01 Neigh | 0.064039 | 0.064039 | 0.064039 | 0.0 | 4.57 Comm | 0.044858 | 0.044858 | 0.044858 | 0.0 | 3.20 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.001039 | 0.001039 | 0.001039 | 0.0 | 0.07 Other | | 0.1417 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 358463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358463 -410.11619 -410.11619 244.29805 -222.60429 11.327186 944.17126 -410.11619 0 358500 -410.12025 -410.12025 2.7308176 -10.483599 16.951606 1.7244458 -410.12025 0 358600 -410.12042 -410.12042 -1.5031792 2.7746942 0.16251463 -7.4467464 -410.12042 0 358700 -410.12043 -410.12043 0.67526795 0.51027393 1.3238682 0.1916617 -410.12043 0 358800 -410.12043 -410.12043 -0.31282699 -0.99898746 1.3925134 -1.332007 -410.12043 0 358900 -410.12043 -410.12043 0.0089790352 0.010349362 0.0073826778 0.0092050654 -410.12043 0 359000 -410.12043 -410.12043 3.3324515e-06 -3.3589037e-05 -9.6101232e-06 5.3196515e-05 -410.12043 0 359060 -410.12043 -410.12043 3.5284744e-06 4.8590495e-06 2.2307401e-06 3.4956337e-06 -410.12043 0 Loop time of 0.715759 on 1 procs for 597 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.116192455 -410.120425581 -410.120425581 Force two-norm initial, final = 0.875561 5.90571e-09 Force max component initial, final = 0.808153 4.16091e-09 Final line search alpha, max atom move = 1 4.16091e-09 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60231 | 0.60231 | 0.60231 | 0.0 | 84.15 Neigh | 0.029023 | 0.029023 | 0.029023 | 0.0 | 4.05 Comm | 0.020549 | 0.020549 | 0.020549 | 0.0 | 2.87 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.09 Other | | 0.06305 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 359060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359060 -410.03556 -410.03556 257.48305 -241.80956 23.542215 990.71648 -410.03556 0 359100 -410.03985 -410.03985 11.159455 11.177293 10.15132 12.149753 -410.03985 0 359200 -410.04005 -410.04005 -4.3963266 5.1861639 -10.493556 -7.8815878 -410.04005 0 359300 -410.04005 -410.04005 -3.5170449 -0.24839968 -6.8377124 -3.4650226 -410.04005 0 359400 -410.04006 -410.04006 -2.7980967 0.25524543 -1.1800766 -7.4694589 -410.04006 0 359500 -410.04006 -410.04006 -0.00032822642 -0.091137875 0.059692443 0.030460754 -410.04006 0 359600 -410.04006 -410.04006 0.0017544433 -0.019385932 -0.0026906399 0.027339902 -410.04006 0 359700 -410.04006 -410.04006 0.00070570136 -0.0024255075 0.0059338425 -0.001391231 -410.04006 0 359750 -410.04006 -410.04006 0.00011534855 6.3242101e-05 -0.0004356353 0.00071843884 -410.04006 0 Loop time of 0.833926 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 = -410.035560428 -410.040060033 -410.040060033 Force two-norm initial, final = 0.919233 7.28156e-07 Force max component initial, final = 0.848156 6.1493e-07 Final line search alpha, max atom move = 1 6.1493e-07 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68638 | 0.68638 | 0.68638 | 0.0 | 82.31 Neigh | 0.051274 | 0.051274 | 0.051274 | 0.0 | 6.15 Comm | 0.025022 | 0.025022 | 0.025022 | 0.0 | 3.00 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.09 Other | | 0.07035 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359750 -409.95817 -409.95817 270.58377 -216.62504 35.95385 992.42251 -409.95817 0 359800 -409.9624 -409.9624 -11.535259 9.6839323 -41.733824 -2.5558863 -409.9624 0 359900 -409.9625 -409.9625 0.59421711 -0.12010296 -1.4909753 3.3937296 -409.9625 0 360000 -409.9625 -409.9625 -0.68634917 -3.3344241 -0.26545117 1.5408277 -409.9625 0 360100 -409.9625 -409.9625 -0.29343986 -0.90586372 -0.56949916 0.59504331 -409.9625 0 360200 -409.9625 -409.9625 -0.0096383838 -0.011774895 -0.0067768972 -0.010363359 -409.9625 0 360300 -409.9625 -409.9625 -0.0002295617 -0.00032003004 -0.00012247197 -0.00024618309 -409.9625 0 360400 -409.9625 -409.9625 -9.6008938e-06 -2.86334e-06 -1.0078006e-05 -1.5861336e-05 -409.9625 0 360500 -409.9625 -409.9625 5.1611465e-08 9.1721149e-09 6.1868673e-08 8.3793608e-08 -409.9625 0 360547 -409.9625 -409.9625 3.333559e-09 4.04954e-09 2.8170991e-09 3.1340377e-09 -409.9625 0 Loop time of 0.929259 on 1 procs for 797 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.958174173 -409.962502065 -409.962502065 Force two-norm initial, final = 0.914185 6.07067e-12 Force max component initial, final = 0.849794 3.46908e-12 Final line search alpha, max atom move = 1 3.46908e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78452 | 0.78452 | 0.78452 | 0.0 | 84.42 Neigh | 0.037942 | 0.037942 | 0.037942 | 0.0 | 4.08 Comm | 0.026332 | 0.026332 | 0.026332 | 0.0 | 2.83 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.09 Other | | 0.07942 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 360547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360547 -409.8886 -409.8886 274.88176 -164.36005 42.524362 946.48098 -409.8886 0 360600 -409.8923 -409.8923 -19.28064 -14.188518 -25.880192 -17.773209 -409.8923 0 360700 -409.89238 -409.89238 0.00059953075 0.84799608 0.095905185 -0.94210267 -409.89238 0 360800 -409.89238 -409.89238 -0.027467925 0.19468896 -0.21481389 -0.06227885 -409.89238 0 360900 -409.89238 -409.89238 0.00078863278 -0.051284335 -0.0055243699 0.059174603 -409.89238 0 361000 -409.89238 -409.89238 9.9446377e-06 6.3445943e-06 8.4531107e-06 1.5036208e-05 -409.89238 0 361097 -409.89238 -409.89238 -2.9125096e-10 -1.3291973e-08 1.15548e-08 8.6341967e-10 -409.89238 0 Loop time of 0.641498 on 1 procs for 550 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.888601489 -409.892382347 -409.892382347 Force two-norm initial, final = 0.863144 1.7504e-11 Force max component initial, final = 0.810641 1.13888e-11 Final line search alpha, max atom move = 1 1.13888e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52743 | 0.52743 | 0.52743 | 0.0 | 82.22 Neigh | 0.040666 | 0.040666 | 0.040666 | 0.0 | 6.34 Comm | 0.018806 | 0.018806 | 0.018806 | 0.0 | 2.93 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.09 Other | | 0.05388 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 75 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361097 -409.82975 -409.82975 261.16598 -105.57002 39.192529 849.87542 -409.82975 0 361100 -409.83041 -409.83041 579.71017 436.58162 121.03192 1181.517 -409.83041 0 361200 -409.83271 -409.83271 -1.4832967 -2.0983662 -4.9296101 2.5780862 -409.83271 0 361300 -409.83271 -409.83271 0.30597703 0.53897884 -0.49216051 0.87111276 -409.83271 0 361400 -409.83271 -409.83271 0.040767411 -0.030808179 0.063659678 0.089450736 -409.83271 0 361500 -409.83271 -409.83271 -0.010998334 -0.022787006 -0.027753219 0.017545225 -409.83271 0 361600 -409.83271 -409.83271 -4.6668511e-06 3.0859015e-05 4.9429904e-05 -9.4289472e-05 -409.83271 0 361644 -409.83271 -409.83271 -2.8324414e-07 -1.396852e-06 6.0857485e-07 -6.1455213e-08 -409.83271 0 Loop time of 0.645513 on 1 procs for 547 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 = -409.829753259 -409.832714902 -409.832714902 Force two-norm initial, final = 0.768331 1.61289e-09 Force max component initial, final = 0.728075 1.19707e-09 Final line search alpha, max atom move = 1 1.19707e-09 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54359 | 0.54359 | 0.54359 | 0.0 | 84.21 Neigh | 0.028374 | 0.028374 | 0.028374 | 0.0 | 4.40 Comm | 0.01847 | 0.01847 | 0.01847 | 0.0 | 2.86 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.09 Other | | 0.0544 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361644 -409.78265 -409.78265 225.43219 -62.841677 27.359344 711.77889 -409.78265 0 361700 -409.78466 -409.78466 -3.8940107 -16.127793 7.2837512 -2.8379899 -409.78466 0 361800 -409.78468 -409.78468 -0.05189625 -0.088084122 -0.035878677 -0.03172595 -409.78468 0 361900 -409.78468 -409.78468 0.20955741 0.21913156 0.14831354 0.26122712 -409.78468 0 362000 -409.78468 -409.78468 -7.9430091e-05 0.011304854 0.010802456 -0.022345601 -409.78468 0 362100 -409.78468 -409.78468 -4.3492512e-08 -9.927175e-06 4.9283717e-06 4.8683257e-06 -409.78468 0 362171 -409.78468 -409.78468 -6.1461367e-08 -7.3885961e-08 -3.6657517e-08 -7.3840622e-08 -409.78468 0 Loop time of 0.966324 on 1 procs for 527 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.782645543 -409.784684388 -409.784684388 Force two-norm initial, final = 0.640009 1.00273e-10 Force max component initial, final = 0.609912 6.33287e-11 Final line search alpha, max atom move = 1 6.33287e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84701 | 0.84701 | 0.84701 | 0.0 | 87.65 Neigh | 0.022532 | 0.022532 | 0.022532 | 0.0 | 2.33 Comm | 0.03022 | 0.03022 | 0.03022 | 0.0 | 3.13 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.06 Other | | 0.06587 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 362171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362171 -409.74713 -409.74713 173.32296 -43.416681 12.717881 550.66769 -409.74713 0 362200 -409.74826 -409.74826 11.983086 -24.932274 9.128293 51.753239 -409.74826 0 362300 -409.74833 -409.74833 1.386742 -0.46945209 3.9253445 0.7043336 -409.74833 0 362400 -409.74833 -409.74833 -0.073828791 0.42266809 0.18534118 -0.82949564 -409.74833 0 362500 -409.74833 -409.74833 0.0067999439 0.066394923 -0.066809113 0.020814022 -409.74833 0 362600 -409.74833 -409.74833 -0.0022834744 -0.0023583367 -0.0027932255 -0.0016988609 -409.74833 0 362700 -409.74833 -409.74833 -8.1534195e-08 3.2838796e-07 -4.4220176e-07 -1.3078878e-07 -409.74833 0 362800 -409.74833 -409.74833 -5.5977427e-08 -7.3256072e-08 -6.8960415e-08 -2.5715793e-08 -409.74833 0 362843 -409.74833 -409.74833 1.7649729e-08 -3.2525071e-09 4.9543168e-08 6.6585258e-09 -409.74833 0 Loop time of 1.01236 on 1 procs for 672 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.747131901 -409.748328081 -409.748328081 Force two-norm initial, final = 0.493642 4.37509e-11 Force max component initial, final = 0.471954 4.24688e-11 Final line search alpha, max atom move = 1 4.24688e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85245 | 0.85245 | 0.85245 | 0.0 | 84.20 Neigh | 0.054556 | 0.054556 | 0.054556 | 0.0 | 5.39 Comm | 0.032052 | 0.032052 | 0.032052 | 0.0 | 3.17 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.07 Other | | 0.07247 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 362843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362843 -409.72319 -409.72319 117.13488 -33.702151 2.7753776 382.33141 -409.72319 0 362900 -409.72373 -409.72373 -7.6919098 15.799808 -56.988922 18.113385 -409.72373 0 363000 -409.72374 -409.72374 -1.6432566 -1.5609873 -2.2461303 -1.1226521 -409.72374 0 363100 -409.72374 -409.72374 0.0023579915 -0.10675661 0.18043586 -0.066605274 -409.72374 0 363200 -409.72374 -409.72374 -0.00098638131 0.032009742 -0.010894773 -0.024074113 -409.72374 0 363300 -409.72374 -409.72374 -0.00036922278 -0.001408657 0.00081923504 -0.00051824638 -409.72374 0 363400 -409.72374 -409.72374 -3.6762597e-05 -2.0460957e-05 -5.0697227e-05 -3.9129609e-05 -409.72374 0 363500 -409.72374 -409.72374 1.0871114e-07 3.9506918e-07 1.7508397e-08 -8.6444153e-08 -409.72374 0 363548 -409.72374 -409.72374 5.8415342e-08 4.4792195e-08 5.7932921e-08 7.252091e-08 -409.72374 0 Loop time of 0.704601 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 = -409.723189189 -409.723744112 -409.723744112 Force two-norm initial, final = 0.341843 8.85767e-11 Force max component initial, final = 0.327732 6.21616e-11 Final line search alpha, max atom move = 1 6.21616e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61134 | 0.61134 | 0.61134 | 0.0 | 86.76 Neigh | 0.012989 | 0.012989 | 0.012989 | 0.0 | 1.84 Comm | 0.019458 | 0.019458 | 0.019458 | 0.0 | 2.76 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.09 Other | | 0.06002 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 363548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363548 -409.71157 -409.71157 67.629441 -12.762305 0.41282676 215.2378 -409.71157 0 363600 -409.71172 -409.71172 1.4488839 -8.9201964 10.691849 2.5749991 -409.71172 0 363700 -409.71173 -409.71173 -0.24647278 -0.26950802 0.25342822 -0.72333853 -409.71173 0 363800 -409.71173 -409.71173 -0.18315938 -0.067695878 -0.20038287 -0.28139941 -409.71173 0 363900 -409.71173 -409.71173 -0.010456677 -0.096940195 0.0023646308 0.063205532 -409.71173 0 364000 -409.71173 -409.71173 -0.00047097256 0.0013147489 0.00064076955 -0.0033684361 -409.71173 0 364100 -409.71173 -409.71173 2.3711043e-07 1.3512834e-06 1.2312445e-06 -1.8711966e-06 -409.71173 0 364200 -409.71173 -409.71173 -2.8647047e-08 4.9521164e-08 -2.7575991e-08 -1.0788631e-07 -409.71173 0 364275 -409.71173 -409.71173 -1.4684523e-09 -6.631023e-10 1.6227998e-09 -5.3650544e-09 -409.71173 0 Loop time of 0.746147 on 1 procs for 727 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.711568452 -409.711728376 -409.711728376 Force two-norm initial, final = 0.190834 8.93503e-12 Force max component initial, final = 0.18452 4.59927e-12 Final line search alpha, max atom move = 1 4.59927e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64511 | 0.64511 | 0.64511 | 0.0 | 86.46 Neigh | 0.015243 | 0.015243 | 0.015243 | 0.0 | 2.04 Comm | 0.020692 | 0.020692 | 0.020692 | 0.0 | 2.77 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.09 Other | | 0.06427 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 364275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364275 -409.713 -409.713 26.646994 26.336727 2.5567513 51.047503 -409.713 0 364300 -409.71301 -409.71301 1.3336806 -2.9006552 -2.0562158 8.9579127 -409.71301 0 364400 -409.71301 -409.71301 -0.64632782 -0.17069951 -1.2457015 -0.52258241 -409.71301 0 364500 -409.71301 -409.71301 -0.011452937 -0.037066494 0.019874228 -0.017166544 -409.71301 0 364600 -409.71301 -409.71301 -0.0020575945 -0.022987886 0.00074120114 0.016073901 -409.71301 0 364700 -409.71301 -409.71301 -5.5437955e-06 8.4456846e-06 -9.2870007e-05 6.7792936e-05 -409.71301 0 364798 -409.71301 -409.71301 -5.4158458e-08 1.1321962e-07 -2.3728253e-07 -3.8412468e-08 -409.71301 0 Loop time of 0.615879 on 1 procs for 523 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.712997201 -409.713010006 -409.713010006 Force two-norm initial, final = 0.0509738 2.67317e-10 Force max component initial, final = 0.043765 2.03438e-10 Final line search alpha, max atom move = 1 2.03438e-10 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52655 | 0.52655 | 0.52655 | 0.0 | 85.50 Neigh | 0.0037501 | 0.0037501 | 0.0037501 | 0.0 | 0.61 Comm | 0.014597 | 0.014597 | 0.014597 | 0.0 | 2.37 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.08 Other | | 0.07034 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364798 -409.72709 -409.72709 -18.990627 56.414283 3.8488792 -117.23504 -409.72709 0 364800 -409.7271 -409.7271 -30.389227 -46.655447 -40.355924 -4.1563097 -409.7271 0 364900 -409.7272 -409.7272 -1.4343716 -4.8617405 2.5206973 -1.9620715 -409.7272 0 365000 -409.7272 -409.7272 -0.82514882 -1.3910291 0.57922936 -1.6636468 -409.7272 0 365100 -409.7272 -409.7272 -0.60431301 -0.71929974 -1.5426096 0.4489703 -409.7272 0 365200 -409.7272 -409.7272 0.014580627 0.010488177 0.028428253 0.0048254519 -409.7272 0 365300 -409.7272 -409.7272 -4.1261929e-05 -7.1084735e-05 -0.00076962959 0.00071692853 -409.7272 0 365400 -409.7272 -409.7272 -9.8259479e-05 4.718277e-05 -0.00021552794 -0.00012643327 -409.7272 0 365500 -409.7272 -409.7272 2.3374811e-06 1.6280278e-06 2.8862286e-06 2.4981869e-06 -409.7272 0 365600 -409.7272 -409.7272 -1.5842194e-08 6.7230209e-09 -3.3208071e-08 -2.1041532e-08 -409.7272 0 365602 -409.7272 -409.7272 -1.023106e-08 -5.7411822e-08 2.2027611e-08 4.6910315e-09 -409.7272 0 Loop time of 0.940726 on 1 procs for 804 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.727090514 -409.727198899 -409.727198899 Force two-norm initial, final = 0.120445 6.06474e-11 Force max component initial, final = 0.100512 4.92196e-11 Final line search alpha, max atom move = 1 4.92196e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83204 | 0.83204 | 0.83204 | 0.0 | 88.45 Neigh | 0.012815 | 0.012815 | 0.012815 | 0.0 | 1.36 Comm | 0.022756 | 0.022756 | 0.022756 | 0.0 | 2.42 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.09 Other | | 0.07211 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 365602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365602 -409.75256 -409.75256 -78.924509 59.800951 -0.40673093 -296.16775 -409.75256 0 365700 -409.75303 -409.75303 3.722057 3.9262418 1.2680341 5.9718952 -409.75303 0 365800 -409.75303 -409.75303 0.26128323 1.4288716 -0.86854009 0.2235182 -409.75303 0 365900 -409.75303 -409.75303 -0.43231923 -0.78276485 -1.1115166 0.59732376 -409.75303 0 366000 -409.75303 -409.75303 0.00035169731 -0.00049846065 0.0011157133 0.00043783923 -409.75303 0 366100 -409.75303 -409.75303 2.1677488e-07 -1.2541665e-06 5.092932e-07 1.3951979e-06 -409.75303 0 366200 -409.75303 -409.75303 -7.4001537e-08 -1.0254974e-07 -2.5716854e-08 -9.3738015e-08 -409.75303 0 366231 -409.75303 -409.75303 1.3466973e-08 -1.3703295e-08 1.5470203e-08 3.8634012e-08 -409.75303 0 Loop time of 0.721795 on 1 procs for 629 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.752562328 -409.753027503 -409.753027503 Force two-norm initial, final = 0.273844 3.78523e-11 Force max component initial, final = 0.253915 3.31237e-11 Final line search alpha, max atom move = 1 3.31237e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61423 | 0.61423 | 0.61423 | 0.0 | 85.10 Neigh | 0.021066 | 0.021066 | 0.021066 | 0.0 | 2.92 Comm | 0.017817 | 0.017817 | 0.017817 | 0.0 | 2.47 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.08 Other | | 0.068 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366231 -409.78861 -409.78861 -147.65188 53.41901 -12.02012 -484.35453 -409.78861 0 366300 -409.7897 -409.7897 18.1343 40.131842 14.46864 -0.19758247 -409.7897 0 366400 -409.78971 -409.78971 0.84045875 -0.44089325 3.1970426 -0.2347731 -409.78971 0 366500 -409.78971 -409.78971 0.61124879 0.4583881 1.3259032 0.049455056 -409.78971 0 366600 -409.78971 -409.78971 -0.73276512 -1.9008285 0.68007653 -0.97754342 -409.78971 0 366700 -409.78971 -409.78971 -0.09514724 -0.053677036 -0.18729473 -0.044469955 -409.78971 0 366800 -409.78971 -409.78971 -0.082603754 0.0012126885 -0.21991325 -0.029110698 -409.78971 0 366900 -409.78971 -409.78971 -0.00096509081 -0.0020775222 -0.00011627508 -0.0007014752 -409.78971 0 367000 -409.78971 -409.78971 -1.0552741e-05 -8.9145888e-06 -1.2210263e-05 -1.053337e-05 -409.78971 0 367100 -409.78971 -409.78971 -2.02955e-08 -4.0385278e-08 -6.7159168e-09 -1.3785305e-08 -409.78971 0 Loop time of 0.916437 on 1 procs for 869 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 = -409.788607792 -409.789713264 -409.789713264 Force two-norm initial, final = 0.43829 3.70876e-11 Force max component initial, final = 0.415221 3.46144e-11 Final line search alpha, max atom move = 1 3.46144e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78028 | 0.78028 | 0.78028 | 0.0 | 85.14 Neigh | 0.031174 | 0.031174 | 0.031174 | 0.0 | 3.40 Comm | 0.025722 | 0.025722 | 0.025722 | 0.0 | 2.81 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.09 Other | | 0.07821 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 367100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367100 -409.83562 -409.83562 -213.5768 56.696477 -27.390238 -670.03664 -409.83562 0 367200 -409.83762 -409.83762 2.3630595 2.2301987 2.3632468 2.4957329 -409.83762 0 367300 -409.83762 -409.83762 -0.39686155 -0.52417978 -2.3189528 1.6525479 -409.83762 0 367400 -409.83762 -409.83762 0.42620593 -0.21114991 0.182905 1.3068627 -409.83762 0 367500 -409.83762 -409.83762 0.013829367 -0.017813521 -0.016835561 0.076137182 -409.83762 0 367600 -409.83762 -409.83762 -0.0010378633 -0.00088862106 -0.00088597282 -0.001338996 -409.83762 0 367700 -409.83762 -409.83762 -2.7472889e-06 -4.9482971e-05 -3.3110274e-05 7.4351379e-05 -409.83762 0 367800 -409.83762 -409.83762 -2.1339434e-06 -8.8040802e-06 7.6288319e-06 -5.2265817e-06 -409.83762 0 367900 -409.83762 -409.83762 -3.7422958e-08 -1.9851905e-08 -7.2227476e-08 -2.0189493e-08 -409.83762 0 367913 -409.83762 -409.83762 1.6014268e-08 -5.9311867e-08 4.2011712e-08 6.534296e-08 -409.83762 0 Loop time of 0.795862 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 = -409.835617844 -409.837621351 -409.837621351 Force two-norm initial, final = 0.602392 8.46756e-11 Force max component initial, final = 0.574319 5.60128e-11 Final line search alpha, max atom move = 1 5.60128e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6805 | 0.6805 | 0.6805 | 0.0 | 85.51 Neigh | 0.025462 | 0.025462 | 0.025462 | 0.0 | 3.20 Comm | 0.022481 | 0.022481 | 0.022481 | 0.0 | 2.82 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.10 Other | | 0.06648 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 367913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367913 -409.89426 -409.89426 -261.24812 82.389555 -38.968396 -827.16552 -409.89426 0 368000 -409.89725 -409.89725 -1.8110204 -1.1515402 -5.5447283 1.2632075 -409.89725 0 368100 -409.89727 -409.89727 -1.6876744 -1.9574109 -0.88563757 -2.2199748 -409.89727 0 368200 -409.89727 -409.89727 0.53219808 0.073896348 1.0364994 0.48619847 -409.89727 0 368300 -409.89727 -409.89727 -0.007216396 -0.015796777 -0.048498762 0.042646351 -409.89727 0 368400 -409.89727 -409.89727 -0.00010851958 0.00041876008 0.0090230927 -0.0097674115 -409.89727 0 368500 -409.89727 -409.89727 3.8223691e-05 3.119147e-06 3.0334199e-05 8.1217727e-05 -409.89727 0 368600 -409.89727 -409.89727 -2.8306481e-07 -5.4882679e-07 -1.2418903e-07 -1.7617861e-07 -409.89727 0 368700 -409.89727 -409.89727 5.7591869e-08 5.5892412e-08 2.9845472e-08 8.7037723e-08 -409.89727 0 368789 -409.89727 -409.89727 -1.2452932e-08 -6.3654329e-09 -1.6168968e-08 -1.4824394e-08 -409.89727 0 Loop time of 0.983638 on 1 procs for 876 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.89426424 -409.897268034 -409.897268034 Force two-norm initial, final = 0.743363 2.04284e-11 Force max component initial, final = 0.708858 1.38528e-11 Final line search alpha, max atom move = 1 1.38528e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83554 | 0.83554 | 0.83554 | 0.0 | 84.94 Neigh | 0.034011 | 0.034011 | 0.034011 | 0.0 | 3.46 Comm | 0.024802 | 0.024802 | 0.024802 | 0.0 | 2.52 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.08 Other | | 0.0883 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 368789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368789 -409.96397 -409.96397 -282.8039 125.19253 -41.467644 -932.13658 -409.96397 0 368800 -409.96714 -409.96714 123.22847 94.540047 175.22795 99.917414 -409.96714 0 368900 -409.96783 -409.96783 -9.3263499 -8.2846929 -13.734963 -5.9593939 -409.96783 0 369000 -409.96783 -409.96783 -0.51971197 -3.2413585 -1.3208508 3.0030734 -409.96783 0 369100 -409.96783 -409.96783 -0.10187129 0.056577257 -0.13536703 -0.22682409 -409.96783 0 369200 -409.96783 -409.96783 0.0035464315 0.00045064564 0.0061253399 0.0040633089 -409.96783 0 369300 -409.96783 -409.96783 5.9452622e-08 2.9284959e-06 -3.3791458e-06 6.2900774e-07 -409.96783 0 369400 -409.96783 -409.96783 6.642391e-09 -6.1646412e-09 9.420107e-09 1.6671707e-08 -409.96783 0 369472 -409.96783 -409.96783 5.8910297e-08 6.7483226e-08 3.5456566e-08 7.3791099e-08 -409.96783 0 Loop time of 0.725335 on 1 procs for 683 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.963967253 -409.967832892 -409.967832892 Force two-norm initial, final = 0.840917 9.41578e-11 Force max component initial, final = 0.798618 6.32307e-11 Final line search alpha, max atom move = 1 6.32307e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61531 | 0.61531 | 0.61531 | 0.0 | 84.83 Neigh | 0.03129 | 0.03129 | 0.03129 | 0.0 | 4.31 Comm | 0.020206 | 0.020206 | 0.020206 | 0.0 | 2.79 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.08 Other | | 0.05778 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 369472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369472 -410.04205 -410.04205 -281.81504 168.01917 -34.908071 -978.55623 -410.04205 0 369500 -410.04621 -410.04621 58.25751 32.437655 79.437106 62.897771 -410.04621 0 369600 -410.04645 -410.04645 2.8474719 3.7587899 2.4687125 2.3149132 -410.04645 0 369700 -410.04646 -410.04646 0.041120647 1.1440205 -0.75861867 -0.26203988 -410.04646 0 369800 -410.04646 -410.04646 -0.16921599 0.033774165 -0.094009477 -0.44741265 -410.04646 0 369900 -410.04646 -410.04646 -0.042981488 -0.051053595 -0.038656288 -0.03923458 -410.04646 0 370000 -410.04646 -410.04646 -0.00022259777 -0.00024367046 -0.00017547402 -0.00024864883 -410.04646 0 370100 -410.04646 -410.04646 -1.5129766e-07 -2.275264e-07 1.9609238e-07 -4.2245897e-07 -410.04646 0 370200 -410.04646 -410.04646 3.2634277e-08 1.9888255e-08 4.3203631e-08 3.4810943e-08 -410.04646 0 370248 -410.04646 -410.04646 2.422196e-09 2.4963564e-09 2.5614817e-09 2.20875e-09 -410.04646 0 Loop time of 0.829205 on 1 procs for 776 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 = -410.042053249 -410.046456794 -410.046456794 Force two-norm initial, final = 0.888469 5.61571e-12 Force max component initial, final = 0.838168 2.19347e-12 Final line search alpha, max atom move = 1 2.19347e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70542 | 0.70542 | 0.70542 | 0.0 | 85.07 Neigh | 0.031334 | 0.031334 | 0.031334 | 0.0 | 3.78 Comm | 0.022918 | 0.022918 | 0.022918 | 0.0 | 2.76 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.10 Other | | 0.06858 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370248 -410.12401 -410.12401 -268.36511 192.9836 -25.126862 -972.95205 -410.12401 0 370300 -410.12834 -410.12834 28.743778 34.082404 24.173618 27.975314 -410.12834 0 370400 -410.12853 -410.12853 -0.59822278 -0.47237911 -0.18603259 -1.1362566 -410.12853 0 370500 -410.12854 -410.12854 -0.69879939 -0.061229232 -0.44023977 -1.5949292 -410.12854 0 370600 -410.12854 -410.12854 -0.021220855 -0.034133498 -0.077158703 0.047629635 -410.12854 0 370700 -410.12854 -410.12854 -0.0018135724 -0.0016612035 -0.0039463972 0.00016688344 -410.12854 0 370800 -410.12854 -410.12854 -2.7836967e-06 1.5777535e-05 1.3361603e-05 -3.7490229e-05 -410.12854 0 370900 -410.12854 -410.12854 -1.2557971e-06 -2.353437e-06 -1.2416014e-06 -1.72353e-07 -410.12854 0 371000 -410.12854 -410.12854 3.579917e-08 3.8394967e-08 3.8978851e-08 3.0023691e-08 -410.12854 0 371080 -410.12854 -410.12854 5.7613024e-09 5.5300527e-09 3.1297077e-10 1.1440884e-08 -410.12854 0 Loop time of 0.89615 on 1 procs for 832 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 = -410.124005078 -410.128536295 -410.128536295 Force two-norm initial, final = 0.888693 1.19397e-11 Force max component initial, final = 0.833155 9.79915e-12 Final line search alpha, max atom move = 1 9.79915e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76713 | 0.76713 | 0.76713 | 0.0 | 85.60 Neigh | 0.026288 | 0.026288 | 0.026288 | 0.0 | 2.93 Comm | 0.024881 | 0.024881 | 0.024881 | 0.0 | 2.78 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.09 Other | | 0.07688 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 371080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371080 -410.20413 -410.20413 -253.40833 181.86099 -20.006944 -922.07903 -410.20413 0 371100 -410.20793 -410.20793 75.166784 87.525357 69.178074 68.79692 -410.20793 0 371200 -410.20832 -410.20832 -5.8095811 -2.2666837 -4.9615341 -10.200525 -410.20832 0 371300 -410.20834 -410.20834 -1.1413453 -0.16057142 -1.0751671 -2.1882973 -410.20834 0 371400 -410.20834 -410.20834 -1.1214767 -1.9530625 -2.0897321 0.67836441 -410.20834 0 371500 -410.20834 -410.20834 0.00016901909 -0.0011562892 0.0036614131 -0.0019980666 -410.20834 0 371600 -410.20834 -410.20834 -2.8841974e-06 -8.3877914e-07 -1.4897315e-06 -6.3240815e-06 -410.20834 0 371700 -410.20834 -410.20834 4.489134e-08 3.4185012e-08 4.7688931e-08 5.2800078e-08 -410.20834 0 371728 -410.20834 -410.20834 -5.7143597e-08 -3.4363647e-08 -3.6912472e-08 -1.0015467e-07 -410.20834 0 Loop time of 0.714884 on 1 procs for 648 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.204128194 -410.208336116 -410.208336116 Force two-norm initial, final = 0.843089 9.61962e-11 Force max component initial, final = 0.789404 8.5763e-11 Final line search alpha, max atom move = 1 8.5763e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61182 | 0.61182 | 0.61182 | 0.0 | 85.58 Neigh | 0.029849 | 0.029849 | 0.029849 | 0.0 | 4.18 Comm | 0.018813 | 0.018813 | 0.018813 | 0.0 | 2.63 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.09 Other | | 0.05366 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 371728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371728 -410.27608 -410.27608 -237.48003 130.07894 -22.68492 -819.83411 -410.27608 0 371800 -410.27938 -410.27938 29.664932 45.122565 18.811055 25.061176 -410.27938 0 371900 -410.27947 -410.27947 1.1886329 5.5782176 -3.2928233 1.2805043 -410.27947 0 372000 -410.27947 -410.27947 -1.3553092 0.35133778 -2.1559513 -2.2613142 -410.27947 0 372100 -410.27947 -410.27947 -0.24349314 -1.3905702 -0.26015291 0.92024374 -410.27947 0 372200 -410.27947 -410.27947 0.017712048 0.015281738 0.022403327 0.015451078 -410.27947 0 372300 -410.27947 -410.27947 0.00026843561 0.00028827117 0.0003649162 0.00015211946 -410.27947 0 372400 -410.27947 -410.27947 3.0122271e-06 4.1020474e-06 5.4958175e-06 -5.6118351e-07 -410.27947 0 372491 -410.27947 -410.27947 1.1777015e-07 9.1583105e-08 3.1695699e-08 2.3003164e-07 -410.27947 0 Loop time of 1.01929 on 1 procs for 763 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.276082096 -410.279469784 -410.279469784 Force two-norm initial, final = 0.745498 2.23847e-10 Force max component initial, final = 0.701716 1.96929e-10 Final line search alpha, max atom move = 1 1.96929e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86594 | 0.86594 | 0.86594 | 0.0 | 84.96 Neigh | 0.024047 | 0.024047 | 0.024047 | 0.0 | 2.36 Comm | 0.046367 | 0.046367 | 0.046367 | 0.0 | 4.55 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.07 Other | | 0.08202 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 372491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372491 -410.33313 -410.33313 -207.05591 51.902448 -24.599345 -648.47084 -410.33313 0 372500 -410.33469 -410.33469 -218.77709 -14.19079 -309.10589 -333.03459 -410.33469 0 372600 -410.33524 -410.33524 -20.305295 -38.551143 -19.788029 -2.5767129 -410.33524 0 372700 -410.33526 -410.33526 -0.89138363 -1.7442676 -3.1761159 2.2462326 -410.33526 0 372800 -410.33526 -410.33526 1.4840627 0.90317698 1.5289156 2.0200954 -410.33526 0 372900 -410.33526 -410.33526 0.29011792 0.14832019 0.58992553 0.13210805 -410.33526 0 373000 -410.33526 -410.33526 0.0067131842 0.014324969 0.0015221016 0.0042924818 -410.33526 0 373100 -410.33526 -410.33526 3.6271703e-05 2.8736387e-05 7.8515137e-05 1.5635864e-06 -410.33526 0 373200 -410.33526 -410.33526 7.2739393e-07 -8.1067989e-06 1.5071464e-05 -4.7824831e-06 -410.33526 0 373300 -410.33526 -410.33526 -1.6423685e-08 -1.2606817e-08 -2.0164779e-08 -1.6499459e-08 -410.33526 0 Loop time of 0.850529 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 = -410.333134163 -410.335263643 -410.335263643 Force two-norm initial, final = 0.584943 2.72829e-11 Force max component initial, final = 0.55493 1.72532e-11 Final line search alpha, max atom move = 1 1.72532e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69655 | 0.69655 | 0.69655 | 0.0 | 81.90 Neigh | 0.057589 | 0.057589 | 0.057589 | 0.0 | 6.77 Comm | 0.025541 | 0.025541 | 0.025541 | 0.0 | 3.00 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.09 Other | | 0.06991 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 373300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373300 -410.36877 -410.36877 -149.16491 -33.47877 -13.833098 -400.18287 -410.36877 0 373400 -410.36959 -410.36959 -0.74928612 -2.1844504 -3.1716795 3.1082715 -410.36959 0 373500 -410.36959 -410.36959 -1.4620856 -1.2310519 -2.2008264 -0.95437848 -410.36959 0 373600 -410.36959 -410.36959 0.070894942 0.13784562 -0.079519849 0.15435906 -410.36959 0 373700 -410.36959 -410.36959 0.010641598 0.013504571 0.0075769354 0.010843288 -410.36959 0 373800 -410.36959 -410.36959 2.130987e-08 -8.2158718e-08 -5.8014661e-08 2.0410299e-07 -410.36959 0 373861 -410.36959 -410.36959 2.5132075e-08 3.3326063e-08 2.0362335e-08 2.1707827e-08 -410.36959 0 Loop time of 0.552931 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 = -410.368769061 -410.369589472 -410.369589472 Force two-norm initial, final = 0.361348 4.55579e-11 Force max component initial, final = 0.342398 2.85089e-11 Final line search alpha, max atom move = 1 2.85089e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47429 | 0.47429 | 0.47429 | 0.0 | 85.78 Neigh | 0.015123 | 0.015123 | 0.015123 | 0.0 | 2.74 Comm | 0.015654 | 0.015654 | 0.015654 | 0.0 | 2.83 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.10 Other | | 0.04722 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 373861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373861 -410.3785 -410.3785 -66.995936 -114.71644 12.369384 -98.640753 -410.3785 0 373900 -410.37858 -410.37858 2.5703764 12.227603 -1.2016756 -3.3147977 -410.37858 0 374000 -410.37859 -410.37859 0.73273765 -2.6079991 4.0437943 0.76241778 -410.37859 0 374100 -410.37859 -410.37859 -0.98682788 -1.6251129 0.40597626 -1.741347 -410.37859 0 374200 -410.37859 -410.37859 -0.1078288 0.048274766 -0.53041789 0.15865673 -410.37859 0 374300 -410.37859 -410.37859 0.020688679 0.12319379 -0.22772337 0.16659561 -410.37859 0 374350 -410.37859 -410.37859 -0.0050802481 0.025418195 -0.087665128 0.047006188 -410.37859 0 Loop time of 0.525316 on 1 procs for 489 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 = -410.378504137 -410.378589498 -410.378589498 Force two-norm initial, final = 0.134616 8.81336e-05 Force max component initial, final = 0.0981402 7.4991e-05 Final line search alpha, max atom move = 1 7.4991e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45747 | 0.45747 | 0.45747 | 0.0 | 87.09 Neigh | 0.011203 | 0.011203 | 0.011203 | 0.0 | 2.13 Comm | 0.013779 | 0.013779 | 0.013779 | 0.0 | 2.62 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.09 Other | | 0.04231 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374350 -410.36201 -410.36201 22.481271 -185.19714 48.429313 204.21164 -410.36201 0 374400 -410.36226 -410.36226 0.81896731 0.93246808 0.61841218 0.90602168 -410.36226 0 374500 -410.36227 -410.36227 0.43168684 -0.023571406 0.76986119 0.54877074 -410.36227 0 374600 -410.36227 -410.36227 0.64449964 1.0288491 1.0916731 -0.18702332 -410.36227 0 374700 -410.36227 -410.36227 0.84588609 1.2013318 1.2851607 0.05116582 -410.36227 0 374800 -410.36227 -410.36227 -0.47071361 -0.32829068 -0.61383258 -0.47001757 -410.36227 0 374900 -410.36227 -410.36227 -0.0065551916 -0.0071610203 -0.0027710485 -0.009733506 -410.36227 0 375000 -410.36227 -410.36227 -3.0541555e-06 4.9615519e-06 4.2002374e-06 -1.8324256e-05 -410.36227 0 375100 -410.36227 -410.36227 3.5232423e-07 3.8099834e-07 6.7792953e-07 -1.9551722e-09 -410.36227 0 375140 -410.36227 -410.36227 3.3126845e-08 7.8022992e-08 4.7897017e-08 -2.6539473e-08 -410.36227 0 Loop time of 1.08964 on 1 procs for 790 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.362007281 -410.362269673 -410.362269673 Force two-norm initial, final = 0.247976 8.28651e-11 Force max component initial, final = 0.174695 6.67575e-11 Final line search alpha, max atom move = 1 6.67575e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94494 | 0.94494 | 0.94494 | 0.0 | 86.72 Neigh | 0.0074842 | 0.0074842 | 0.0074842 | 0.0 | 0.69 Comm | 0.022097 | 0.022097 | 0.022097 | 0.0 | 2.03 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.07 Other | | 0.1142 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375140 -410.3234 -410.3234 99.027812 -240.75538 85.520633 452.31819 -410.3234 0 375200 -410.32446 -410.32446 -1.1375024 -1.2187308 -2.6561609 0.46238458 -410.32446 0 375300 -410.32447 -410.32447 0.076367855 0.084852336 -0.16634622 0.31059745 -410.32447 0 375400 -410.32448 -410.32448 1.4005985 1.1344176 1.3052836 1.7620943 -410.32448 0 375500 -410.32448 -410.32448 0.0034714837 4.5608399e-05 0.0071796617 0.0031891811 -410.32448 0 375600 -410.32448 -410.32448 -0.0026145845 -0.0016976405 -0.0097183886 0.0035722756 -410.32448 0 375700 -410.32448 -410.32448 2.4562571e-05 0.00017391849 8.9254696e-05 -0.00018948547 -410.32448 0 375800 -410.32448 -410.32448 7.3952797e-08 2.2204702e-08 7.2183754e-08 1.2746993e-07 -410.32448 0 375868 -410.32448 -410.32448 1.2808179e-08 -3.4051912e-09 -2.6981895e-08 6.8811622e-08 -410.32448 0 Loop time of 1.40809 on 1 procs for 728 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.323399828 -410.324475306 -410.324475306 Force two-norm initial, final = 0.464408 6.60524e-11 Force max component initial, final = 0.386947 5.88579e-11 Final line search alpha, max atom move = 1 5.88579e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2329 | 1.2329 | 1.2329 | 0.0 | 87.56 Neigh | 0.060212 | 0.060212 | 0.060212 | 0.0 | 4.28 Comm | 0.033453 | 0.033453 | 0.033453 | 0.0 | 2.38 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.05 Other | | 0.0806 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19738 ave 19738 max 19738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19738 Ave neighs/atom = 170.155 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 : 375868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375868 -410.26938 -410.26938 152.0404 -277.14312 114.59568 618.66865 -410.26938 0 375900 -410.27122 -410.27122 -6.5721379 88.113117 -46.731466 -61.098064 -410.27122 0 376000 -410.27133 -410.27133 5.3809401 0.59173729 8.3294857 7.2215973 -410.27133 0 376100 -410.27133 -410.27133 0.8048505 0.57953743 1.2400487 0.59496541 -410.27133 0 376200 -410.27133 -410.27133 0.65415884 1.1695956 0.55268785 0.24019312 -410.27133 0 376300 -410.27133 -410.27133 0.0071905444 2.3835545e-05 0.021602803 -5.5005228e-05 -410.27133 0 376400 -410.27133 -410.27133 0.0020932654 0.0010070487 0.0031235419 0.0021492056 -410.27133 0 376454 -410.27133 -410.27133 0.00031300475 0.00052363768 0.00011713141 0.00029824517 -410.27133 0 Loop time of 0.594789 on 1 procs for 586 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 = -410.269378155 -410.271329913 -410.271329913 Force two-norm initial, final = 0.616836 5.60511e-07 Force max component initial, final = 0.529296 4.48165e-07 Final line search alpha, max atom move = 1 4.48165e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50722 | 0.50722 | 0.50722 | 0.0 | 85.28 Neigh | 0.021874 | 0.021874 | 0.021874 | 0.0 | 3.68 Comm | 0.016552 | 0.016552 | 0.016552 | 0.0 | 2.78 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.09 Other | | 0.04848 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376454 -410.22396 -410.22396 191.92138 39.267252 -13.613604 550.11049 -410.22396 0 376500 -410.22533 -410.22533 16.102977 -15.689341 16.396061 47.602211 -410.22533 0 376600 -410.22537 -410.22537 -0.18956697 -2.252678 0.47525998 1.2087171 -410.22537 0 376700 -410.22537 -410.22537 0.0093334097 0.085804802 0.072213363 -0.13001794 -410.22537 0 376800 -410.22537 -410.22537 -0.0040195882 -0.00037743873 -0.011642314 -3.901151e-05 -410.22537 0 376900 -410.22537 -410.22537 -1.4727374e-07 5.8491645e-08 -2.5656105e-07 -2.4375182e-07 -410.22537 0 376938 -410.22537 -410.22537 2.5220598e-07 1.0377564e-07 6.0191893e-07 5.0923383e-08 -410.22537 0 Loop time of 0.484138 on 1 procs for 484 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.223964573 -410.225366562 -410.225366562 Force two-norm initial, final = 0.497291 5.65711e-10 Force max component initial, final = 0.470696 5.15126e-10 Final line search alpha, max atom move = 1 5.15126e-10 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40294 | 0.40294 | 0.40294 | 0.0 | 83.23 Neigh | 0.025817 | 0.025817 | 0.025817 | 0.0 | 5.33 Comm | 0.014312 | 0.014312 | 0.014312 | 0.0 | 2.96 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.09 Other | | 0.04054 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 376938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376938 -410.15568 -410.15568 200.76117 -274.58893 96.100255 780.77219 -410.15568 0 377000 -410.15859 -410.15859 -38.922181 -53.774046 -41.627888 -21.364609 -410.15859 0 377100 -410.15864 -410.15864 1.8614716 0.96792637 1.4254366 3.1910518 -410.15864 0 377200 -410.15864 -410.15864 1.1649395 1.2543189 0.60351011 1.6369896 -410.15864 0 377300 -410.15864 -410.15864 -0.041137397 -0.017253847 -0.044341686 -0.061816657 -410.15864 0 377400 -410.15864 -410.15864 0.00015628463 0.00029201755 6.2632741e-05 0.00011420359 -410.15864 0 377500 -410.15864 -410.15864 4.898493e-08 -5.0298584e-08 -2.1626857e-08 2.1888023e-07 -410.15864 0 377579 -410.15864 -410.15864 -7.5719153e-08 -7.7377871e-08 -9.7952856e-08 -5.1826731e-08 -410.15864 0 Loop time of 0.788658 on 1 procs for 641 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.155683973 -410.158637869 -410.158637869 Force two-norm initial, final = 0.74985 1.15808e-10 Force max component initial, final = 0.668156 8.38316e-11 Final line search alpha, max atom move = 1 8.38316e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64503 | 0.64503 | 0.64503 | 0.0 | 81.79 Neigh | 0.023701 | 0.023701 | 0.023701 | 0.0 | 3.01 Comm | 0.01843 | 0.01843 | 0.01843 | 0.0 | 2.34 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.08 Other | | 0.1008 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 377579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377579 -410.08852 -410.08852 220.83213 -246.79581 102.0672 807.22501 -410.08852 0 377600 -410.09128 -410.09128 24.758877 25.338897 42.358034 6.5796988 -410.09128 0 377700 -410.09154 -410.09154 -0.62924808 0.13260095 -1.3952704 -0.62507482 -410.09154 0 377800 -410.09154 -410.09154 1.7256086 4.3943853 0.99933563 -0.2168952 -410.09154 0 377900 -410.09154 -410.09154 0.45042359 -0.33361672 -0.00017015414 1.6850576 -410.09154 0 378000 -410.09154 -410.09154 -0.10584138 -0.10789053 -0.048525841 -0.16110776 -410.09154 0 378100 -410.09154 -410.09154 -3.8714023e-06 6.061036e-05 -0.00041269869 0.00034047413 -410.09154 0 378200 -410.09154 -410.09154 2.3979523e-05 3.5998495e-05 1.9664655e-05 1.627542e-05 -410.09154 0 378300 -410.09154 -410.09154 4.2693712e-08 4.8245662e-08 4.8187115e-08 3.1648358e-08 -410.09154 0 378400 -410.09154 -410.09154 8.2352501e-09 1.0732405e-08 7.6648599e-09 6.3084848e-09 -410.09154 0 Loop time of 0.869656 on 1 procs for 821 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 = -410.088522563 -410.091540727 -410.091540727 Force two-norm initial, final = 0.764469 1.44311e-11 Force max component initial, final = 0.690901 9.18951e-12 Final line search alpha, max atom move = 1 9.18951e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71767 | 0.71767 | 0.71767 | 0.0 | 82.52 Neigh | 0.042098 | 0.042098 | 0.042098 | 0.0 | 4.84 Comm | 0.023289 | 0.023289 | 0.023289 | 0.0 | 2.68 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.09 Other | | 0.08567 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378400 -410.02654 -410.02654 233.06577 -186.06605 99.5111 785.75228 -410.02654 0 378500 -410.02925 -410.02925 -10.263619 -15.060845 2.9747325 -18.704744 -410.02925 0 378600 -410.02926 -410.02926 1.5321772 3.7386653 -2.2917055 3.149572 -410.02926 0 378700 -410.02926 -410.02926 0.50692503 0.4249018 0.82862581 0.26724748 -410.02926 0 378800 -410.02926 -410.02926 -0.0086865236 -0.0093822234 -0.010543495 -0.0061338527 -410.02926 0 378900 -410.02926 -410.02926 -5.560131e-05 -0.0001217839 4.5333649e-05 -9.035368e-05 -410.02926 0 378953 -410.02926 -410.02926 4.4361625e-06 3.9233558e-06 4.4486902e-06 4.9364417e-06 -410.02926 0 Loop time of 0.585058 on 1 procs for 553 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.026535835 -410.029260999 -410.029260999 Force two-norm initial, final = 0.730538 7.13021e-09 Force max component initial, final = 0.672642 4.22529e-09 Final line search alpha, max atom move = 1 4.22529e-09 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.487 | 0.487 | 0.487 | 0.0 | 83.24 Neigh | 0.030169 | 0.030169 | 0.030169 | 0.0 | 5.16 Comm | 0.017281 | 0.017281 | 0.017281 | 0.0 | 2.95 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.10 Other | | 0.04994 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 378953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378953 -409.97337 -409.97337 235.07332 -103.25151 91.388225 717.08323 -409.97337 0 379000 -409.97548 -409.97548 -30.168308 -31.263834 0.24250858 -59.483599 -409.97548 0 379100 -409.97555 -409.97555 0.96692574 -2.8518495 2.2712014 3.4814253 -409.97555 0 379200 -409.97555 -409.97555 0.79466813 0.92108249 0.56082043 0.90210147 -409.97555 0 379300 -409.97555 -409.97555 0.0015337892 0.0015666865 -0.017564744 0.020599425 -409.97555 0 379400 -409.97555 -409.97555 -8.7859608e-05 -0.00023201622 7.2675375e-05 -0.00010423798 -409.97555 0 379492 -409.97555 -409.97555 3.2635715e-08 7.8127814e-08 -1.8528903e-08 3.8308234e-08 -409.97555 0 Loop time of 0.875165 on 1 procs for 539 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.973372001 -409.975553949 -409.975553949 Force two-norm initial, final = 0.654913 7.73036e-11 Force max component initial, final = 0.613976 6.69141e-11 Final line search alpha, max atom move = 1 6.69141e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73863 | 0.73863 | 0.73863 | 0.0 | 84.40 Neigh | 0.031672 | 0.031672 | 0.031672 | 0.0 | 3.62 Comm | 0.019043 | 0.019043 | 0.019043 | 0.0 | 2.18 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.07 Other | | 0.0851 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4225 ave 4225 max 4225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 379492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379492 -409.93111 -409.93111 215.51017 -35.016664 76.559294 604.98788 -409.93111 0 379500 -409.93221 -409.93221 171.8154 25.973632 297.58854 191.88401 -409.93221 0 379600 -409.93262 -409.93262 0.67407117 0.7566759 0.36845462 0.897083 -409.93262 0 379700 -409.93262 -409.93262 -0.58987419 -1.5931124 -0.074616521 -0.10189366 -409.93262 0 379800 -409.93262 -409.93262 0.04496115 0.051751815 0.033895464 0.04923617 -409.93262 0 379900 -409.93262 -409.93262 -0.00034662476 -0.0039644216 0.0011751049 0.0017494425 -409.93262 0 380000 -409.93262 -409.93262 -6.8131518e-06 -8.5920623e-05 -3.306656e-07 6.5811833e-05 -409.93262 0 380100 -409.93262 -409.93262 -2.0159034e-08 -1.5109762e-08 -1.2855464e-08 -3.2511876e-08 -409.93262 0 380159 -409.93262 -409.93262 -6.1036054e-08 -4.2882068e-08 -9.4356628e-08 -4.5869465e-08 -409.93262 0 Loop time of 0.786197 on 1 procs for 667 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.931110518 -409.932617555 -409.932617555 Force two-norm initial, final = 0.546939 9.78102e-11 Force max component initial, final = 0.518101 8.08204e-11 Final line search alpha, max atom move = 1 8.08204e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66904 | 0.66904 | 0.66904 | 0.0 | 85.10 Neigh | 0.023503 | 0.023503 | 0.023503 | 0.0 | 2.99 Comm | 0.022401 | 0.022401 | 0.022401 | 0.0 | 2.85 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.09 Other | | 0.07037 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 380159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380159 -409.90057 -409.90057 168.43591 -11.171978 54.805417 461.67428 -409.90057 0 380200 -409.90138 -409.90138 46.394637 6.4093056 54.930339 77.844266 -409.90138 0 380300 -409.90142 -409.90142 0.93151397 1.8200664 -0.1557233 1.1301988 -409.90142 0 380400 -409.90142 -409.90142 1.2329496 2.0754406 -0.019709059 1.6431173 -409.90142 0 380500 -409.90142 -409.90142 0.29455251 0.39819293 0.13898 0.3464846 -409.90142 0 380600 -409.90142 -409.90142 0.064617805 0.045145192 0.069033983 0.079674241 -409.90142 0 380700 -409.90142 -409.90142 9.1142376e-05 -1.6201631e-05 9.5633058e-06 0.00028006545 -409.90142 0 380800 -409.90142 -409.90142 2.3521345e-06 7.4309839e-05 -3.7434848e-05 -2.9818587e-05 -409.90142 0 380900 -409.90142 -409.90142 2.3263916e-06 3.0478811e-06 1.2566083e-06 2.6746854e-06 -409.90142 0 380978 -409.90142 -409.90142 -1.2831174e-09 -5.8965924e-09 -4.0804108e-09 6.1276509e-09 -409.90142 0 Loop time of 1.17547 on 1 procs for 819 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.900573328 -409.90141642 -409.90141642 Force two-norm initial, final = 0.415154 1.10147e-11 Force max component initial, final = 0.395442 5.24838e-12 Final line search alpha, max atom move = 1 5.24838e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99862 | 0.99862 | 0.99862 | 0.0 | 84.95 Neigh | 0.021834 | 0.021834 | 0.021834 | 0.0 | 1.86 Comm | 0.024025 | 0.024025 | 0.024025 | 0.0 | 2.04 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.07 Other | | 0.13 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 380978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380978 -409.88206 -409.88206 109.17303 -10.639542 31.865961 306.29267 -409.88206 0 381000 -409.88236 -409.88236 -6.242694 -7.6198689 -15.74487 4.6366565 -409.88236 0 381100 -409.8824 -409.8824 -0.89820334 -1.1001803 -0.77156472 -0.82286497 -409.8824 0 381200 -409.8824 -409.8824 -0.020909764 -0.82860113 0.34876377 0.41710807 -409.8824 0 381300 -409.8824 -409.8824 0.20551032 0.21023331 0.10266136 0.3036363 -409.8824 0 381400 -409.8824 -409.8824 0.0025193568 -0.0012609031 -0.01576643 0.024585404 -409.8824 0 381500 -409.8824 -409.8824 -0.00024188281 -0.00030088025 -0.0002576575 -0.00016711067 -409.8824 0 381600 -409.8824 -409.8824 2.4451243e-07 3.4967538e-07 1.1632792e-07 2.67534e-07 -409.8824 0 381682 -409.8824 -409.8824 -1.3405692e-09 1.0792306e-09 -2.083816e-08 1.5737222e-08 -409.8824 0 Loop time of 0.813218 on 1 procs for 704 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.882063062 -409.882401607 -409.882401607 Force two-norm initial, final = 0.273368 2.32874e-11 Force max component initial, final = 0.262389 1.78531e-11 Final line search alpha, max atom move = 1 1.78531e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69349 | 0.69349 | 0.69349 | 0.0 | 85.28 Neigh | 0.023971 | 0.023971 | 0.023971 | 0.0 | 2.95 Comm | 0.020071 | 0.020071 | 0.020071 | 0.0 | 2.47 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.08 Other | | 0.0749 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 381682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381682 -409.8759 -409.8759 58.954738 10.173977 13.361357 153.32888 -409.8759 0 381700 -409.87595 -409.87595 16.168911 -1.2965013 8.1127755 41.69046 -409.87595 0 381800 -409.87596 -409.87596 1.9915255 3.1347626 1.4134197 1.4263943 -409.87596 0 381900 -409.87596 -409.87596 1.0979161 -0.15321741 1.1552367 2.2917291 -409.87596 0 382000 -409.87596 -409.87596 1.4686641 1.1861115 2.6203812 0.59949952 -409.87596 0 382100 -409.87596 -409.87596 0.010457758 -0.020630621 0.026635107 0.025368788 -409.87596 0 382200 -409.87596 -409.87596 0.00095354999 -0.0021381608 0.0059527085 -0.00095389777 -409.87596 0 382248 -409.87596 -409.87596 0.0006354575 0.0020869872 0.00056651146 -0.00074712611 -409.87596 0 Loop time of 0.939983 on 1 procs for 566 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.875897609 -409.875964327 -409.875964327 Force two-norm initial, final = 0.13505 1.99364e-06 Force max component initial, final = 0.131363 1.7881e-06 Final line search alpha, max atom move = 1 1.7881e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80523 | 0.80523 | 0.80523 | 0.0 | 85.66 Neigh | 0.014921 | 0.014921 | 0.014921 | 0.0 | 1.59 Comm | 0.016415 | 0.016415 | 0.016415 | 0.0 | 1.75 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.06 Other | | 0.1027 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382248 -409.88212 -409.88212 13.616265 43.175708 -2.3883195 0.061407917 -409.88212 0 382300 -409.88214 -409.88214 -0.035392688 -0.14821024 0.12951784 -0.087485667 -409.88214 0 382400 -409.88214 -409.88214 -0.23757043 -0.18569202 -0.3591282 -0.16789107 -409.88214 0 382500 -409.88214 -409.88214 0.0018865761 0.0014037702 0.0014003068 0.0028556513 -409.88214 0 382600 -409.88214 -409.88214 -8.4985124e-05 5.6265921e-05 -5.1333178e-05 -0.00025988811 -409.88214 0 382700 -409.88214 -409.88214 1.680783e-07 -4.0123742e-08 3.1607933e-07 2.282793e-07 -409.88214 0 382800 -409.88214 -409.88214 -2.770066e-09 9.215709e-10 -5.1893596e-09 -4.0424091e-09 -409.88214 0 382822 -409.88214 -409.88214 -1.5820846e-09 5.6955952e-10 -3.228438e-09 -2.0873752e-09 -409.88214 0 Loop time of 0.874994 on 1 procs for 574 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.882117495 -409.882142353 -409.882142353 Force two-norm initial, final = 0.0441389 4.61407e-12 Force max component initial, final = 0.0369922 2.76612e-12 Final line search alpha, max atom move = 1 2.76612e-12 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75975 | 0.75975 | 0.75975 | 0.0 | 86.83 Neigh | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.10 Comm | 0.031279 | 0.031279 | 0.031279 | 0.0 | 3.57 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.09 Other | | 0.08212 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4246 ave 4246 max 4246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 382822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382822 -409.90017 -409.90017 -46.899088 46.493914 -21.17477 -166.01641 -409.90017 0 382900 -409.9004 -409.9004 -0.37524462 -3.3002693 2.299465 -0.12492957 -409.9004 0 383000 -409.9004 -409.9004 -1.0126543 0.053943508 -3.8224487 0.73054215 -409.9004 0 383100 -409.9004 -409.9004 0.12768697 0.039530062 -0.45859706 0.80212792 -409.9004 0 383200 -409.9004 -409.9004 0.13035989 0.073306477 -0.012069446 0.32984265 -409.9004 0 383300 -409.9004 -409.9004 0.041141808 0.062308419 0.01258023 0.048536775 -409.9004 0 383400 -409.9004 -409.9004 1.8931796e-05 3.2875408e-05 2.116525e-06 2.1803457e-05 -409.9004 0 383500 -409.9004 -409.9004 2.943653e-06 1.4670033e-05 1.3900803e-05 -1.9739878e-05 -409.9004 0 383513 -409.9004 -409.9004 -7.7144011e-07 -3.2278919e-06 3.2832441e-06 -2.3696725e-06 -409.9004 0 Loop time of 0.890718 on 1 procs for 691 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.900173818 -409.900398513 -409.900398513 Force two-norm initial, final = 0.162712 4.81264e-09 Force max component initial, final = 0.142241 2.81293e-09 Final line search alpha, max atom move = 1 2.81293e-09 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76535 | 0.76535 | 0.76535 | 0.0 | 85.93 Neigh | 0.011403 | 0.011403 | 0.011403 | 0.0 | 1.28 Comm | 0.023406 | 0.023406 | 0.023406 | 0.0 | 2.63 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.09 Other | | 0.08958 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383513 -409.92948 -409.92948 -118.30503 29.675359 -43.199582 -341.39088 -409.92948 0 383600 -409.93016 -409.93016 -13.095594 -11.663504 -25.683888 -1.9393914 -409.93016 0 383700 -409.93016 -409.93016 -1.2326921 0.04114808 -1.8594063 -1.879818 -409.93016 0 383800 -409.93016 -409.93016 1.2114446 0.27337061 1.6841465 1.6768168 -409.93016 0 383900 -409.93016 -409.93016 -0.10804932 0.40949639 -0.064966346 -0.668678 -409.93016 0 384000 -409.93016 -409.93016 -0.0030803142 -0.0087795424 -0.010847605 0.010386205 -409.93016 0 384100 -409.93016 -409.93016 0.00033793777 0.0025437714 -0.0033544612 0.0018245031 -409.93016 0 384200 -409.93016 -409.93016 4.4269793e-05 0.00012627416 -0.00011123997 0.00011777519 -409.93016 0 384300 -409.93016 -409.93016 1.8157201e-08 -7.4282592e-08 -1.1267218e-08 1.4002141e-07 -409.93016 0 384326 -409.93016 -409.93016 9.913676e-08 1.4851816e-07 5.613939e-08 9.2752735e-08 -409.93016 0 Loop time of 1.05147 on 1 procs for 813 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 = -409.929477907 -409.930164594 -409.930164594 Force two-norm initial, final = 0.315343 1.59452e-10 Force max component initial, final = 0.292485 1.27225e-10 Final line search alpha, max atom move = 1 1.27225e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88253 | 0.88253 | 0.88253 | 0.0 | 83.93 Neigh | 0.045082 | 0.045082 | 0.045082 | 0.0 | 4.29 Comm | 0.029322 | 0.029322 | 0.029322 | 0.0 | 2.79 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.02 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.09 Other | | 0.09333 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 384326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384326 -409.9698 -409.9698 -175.02161 41.885639 -62.094189 -504.85629 -409.9698 0 384400 -409.97113 -409.97113 31.09278 19.51942 12.327007 61.431911 -409.97113 0 384500 -409.97114 -409.97114 -1.1303791 -0.076136848 -2.5839137 -0.7310866 -409.97114 0 384600 -409.97114 -409.97114 -0.62000808 -0.091109673 -0.77351069 -0.99540389 -409.97114 0 384700 -409.97114 -409.97114 -0.0029041577 -0.041863691 0.1004207 -0.067269486 -409.97114 0 384800 -409.97114 -409.97114 0.0057256939 -0.0020902574 -0.0052823635 0.024549702 -409.97114 0 384900 -409.97114 -409.97114 0.0031103165 0.016740266 -0.0067997409 -0.0006095755 -409.97114 0 385000 -409.97114 -409.97114 0.00068656407 0.00056825549 0.00065314475 0.00083829196 -409.97114 0 385091 -409.97114 -409.97114 1.5725408e-06 1.5668637e-06 1.5994049e-06 1.5513538e-06 -409.97114 0 Loop time of 0.934478 on 1 procs for 765 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.969800804 -409.971140603 -409.971140603 Force two-norm initial, final = 0.46144 2.34987e-09 Force max component initial, final = 0.432486 1.36991e-09 Final line search alpha, max atom move = 1 1.36991e-09 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79568 | 0.79568 | 0.79568 | 0.0 | 85.15 Neigh | 0.027596 | 0.027596 | 0.027596 | 0.0 | 2.95 Comm | 0.026405 | 0.026405 | 0.026405 | 0.0 | 2.83 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.10 Other | | 0.08372 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385091 -410.02064 -410.02064 -204.80996 94.917424 -73.520739 -635.82656 -410.02064 0 385100 -410.02214 -410.02214 -221.38949 -101.65258 -224.10661 -338.40926 -410.02214 0 385200 -410.02267 -410.02267 0.37233559 -0.77861983 0.32283662 1.57279 -410.02267 0 385300 -410.02267 -410.02267 0.0020575229 -0.15059554 -0.10151 0.25827811 -410.02267 0 385400 -410.02267 -410.02267 0.0022587551 0.0085039607 0.052622258 -0.054349953 -410.02267 0 385500 -410.02267 -410.02267 0.0010516579 0.0068765742 -0.0014207878 -0.0023008128 -410.02267 0 385600 -410.02267 -410.02267 -1.03589e-05 -3.2086681e-06 7.1255354e-05 -9.9123386e-05 -410.02267 0 385700 -410.02267 -410.02267 1.8094113e-09 1.7772086e-08 9.2188039e-10 -1.3265733e-08 -410.02267 0 385740 -410.02267 -410.02267 -4.911211e-08 -6.4398238e-08 -1.3444737e-08 -6.9493355e-08 -410.02267 0 Loop time of 0.975066 on 1 procs for 649 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.020638063 -410.022668092 -410.022668092 Force two-norm initial, final = 0.5822 8.21331e-11 Force max component initial, final = 0.544593 5.95272e-11 Final line search alpha, max atom move = 1 5.95272e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77043 | 0.77043 | 0.77043 | 0.0 | 79.01 Neigh | 0.030559 | 0.030559 | 0.030559 | 0.0 | 3.13 Comm | 0.03949 | 0.03949 | 0.03949 | 0.0 | 4.05 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.08 Other | | 0.1337 | | | 13.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385740 -410.08029 -410.08029 -215.2651 157.40671 -79.545398 -723.65661 -410.08029 0 385800 -410.08282 -410.08282 7.6599358 -3.3590662 -63.131699 89.470572 -410.08282 0 385900 -410.08289 -410.08289 -0.15225432 -1.903184 -8.0061986 9.4526196 -410.08289 0 386000 -410.0829 -410.0829 -0.49040783 -2.9696147 0.6825272 0.81586399 -410.0829 0 386100 -410.0829 -410.0829 0.28715767 0.67141023 -1.7987746 1.9888374 -410.0829 0 386200 -410.0829 -410.0829 -0.054149141 -0.07222267 -0.049675666 -0.040549086 -410.0829 0 386300 -410.0829 -410.0829 -9.8483506e-05 0.00075259623 -0.0017319109 0.00068386414 -410.0829 0 386400 -410.0829 -410.0829 8.3288242e-07 -2.6806601e-05 -1.014044e-05 3.9445688e-05 -410.0829 0 386500 -410.0829 -410.0829 -3.1890778e-07 1.9387464e-07 -8.4927585e-07 -3.0132214e-07 -410.0829 0 386600 -410.0829 -410.0829 2.640574e-08 1.8480542e-08 3.2061647e-08 2.8675033e-08 -410.0829 0 386641 -410.0829 -410.0829 -9.2343005e-10 -3.2351747e-09 4.0764106e-09 -3.611526e-09 -410.0829 0 Loop time of 1.12671 on 1 procs for 901 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.080294464 -410.082899992 -410.082899992 Force two-norm initial, final = 0.66854 6.68956e-12 Force max component initial, final = 0.619703 3.49022e-12 Final line search alpha, max atom move = 1 3.49022e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93832 | 0.93832 | 0.93832 | 0.0 | 83.28 Neigh | 0.055497 | 0.055497 | 0.055497 | 0.0 | 4.93 Comm | 0.03265 | 0.03265 | 0.03265 | 0.0 | 2.90 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.09 Other | | 0.09898 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 100 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 : 386641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386641 -410.1455 -410.1455 -216.25162 200.93529 -83.198337 -766.4918 -410.1455 0 386700 -410.1484 -410.1484 8.2149906 7.6828743 7.4374957 9.5246018 -410.1484 0 386800 -410.14845 -410.14845 2.1225009 5.6724379 3.3621411 -2.6670761 -410.14845 0 386900 -410.14845 -410.14845 1.1099124 0.33164502 0.71412209 2.2839701 -410.14845 0 387000 -410.14845 -410.14845 0.049872694 -0.32550397 0.31013948 0.16498257 -410.14845 0 387100 -410.14845 -410.14845 0.015574172 0.025248902 0.009662536 0.011811078 -410.14845 0 387200 -410.14845 -410.14845 -0.00010836823 -0.00040458035 8.7690422e-05 -8.2147588e-06 -410.14845 0 387300 -410.14845 -410.14845 6.9025962e-08 4.6444795e-06 -1.123192e-05 6.7945184e-06 -410.14845 0 387400 -410.14845 -410.14845 -1.3755822e-08 1.8259987e-08 -7.5752551e-10 -5.8769926e-08 -410.14845 0 387427 -410.14845 -410.14845 -6.5167483e-09 -1.4455628e-08 1.3663052e-09 -6.460922e-09 -410.14845 0 Loop time of 1.09317 on 1 procs for 786 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.145504291 -410.148447052 -410.148447052 Force two-norm initial, final = 0.71428 1.42118e-11 Force max component initial, final = 0.656256 1.23717e-11 Final line search alpha, max atom move = 1 1.23717e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90808 | 0.90808 | 0.90808 | 0.0 | 83.07 Neigh | 0.051097 | 0.051097 | 0.051097 | 0.0 | 4.67 Comm | 0.025378 | 0.025378 | 0.025378 | 0.0 | 2.32 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.08 Other | | 0.1076 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 387427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387427 -410.21151 -410.21151 -206.50772 224.47786 -82.678085 -761.32292 -410.21151 0 387500 -410.2144 -410.2144 -7.1051208 -1.6173773 -12.182045 -7.5159402 -410.2144 0 387600 -410.21442 -410.21442 0.039145194 0.41442104 -0.0012006864 -0.29578477 -410.21442 0 387700 -410.21442 -410.21442 0.15729888 0.16481462 0.095864775 0.21121723 -410.21442 0 387800 -410.21442 -410.21442 0.044992563 -0.12424363 -0.046492112 0.30571344 -410.21442 0 387900 -410.21442 -410.21442 0.00098206853 0.0011485925 0.0005866398 0.0012109733 -410.21442 0 388000 -410.21442 -410.21442 2.5521415e-05 -5.6388076e-05 1.8969337e-05 0.00011398298 -410.21442 0 388100 -410.21442 -410.21442 2.3390393e-05 2.3025815e-05 3.1870369e-05 1.5274996e-05 -410.21442 0 388191 -410.21442 -410.21442 -3.1243078e-08 -2.203925e-08 -2.9813797e-08 -4.1876189e-08 -410.21442 0 Loop time of 0.869376 on 1 procs for 764 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 = -410.211507219 -410.214423683 -410.214423683 Force two-norm initial, final = 0.714505 5.47134e-11 Force max component initial, final = 0.651704 3.58536e-11 Final line search alpha, max atom move = 1 3.58536e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74011 | 0.74011 | 0.74011 | 0.0 | 85.13 Neigh | 0.027255 | 0.027255 | 0.027255 | 0.0 | 3.14 Comm | 0.024216 | 0.024216 | 0.024216 | 0.0 | 2.79 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.09 Other | | 0.07684 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 388191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388191 -410.27221 -410.27221 -181.20999 229.32949 -75.585894 -697.37356 -410.27221 0 388200 -410.27419 -410.27419 314.87221 347.33772 360.62844 236.65048 -410.27419 0 388300 -410.27462 -410.27462 -16.095397 -21.454017 -6.7929193 -20.039254 -410.27462 0 388400 -410.27464 -410.27464 0.0057824798 0.93074775 -1.9685351 1.0551348 -410.27464 0 388500 -410.27464 -410.27464 0.24033154 0.081143245 0.37201215 0.26783923 -410.27464 0 388600 -410.27464 -410.27464 -0.42293576 -0.35894401 -0.341466 -0.56839727 -410.27464 0 388700 -410.27464 -410.27464 -0.0023245064 -0.0022505985 0.003340729 -0.0080636496 -410.27464 0 388800 -410.27464 -410.27464 -0.0015069726 -0.00019064562 -0.0013952768 -0.0029349954 -410.27464 0 388900 -410.27464 -410.27464 -1.1975791e-08 7.5269785e-06 9.6208985e-06 -1.7183804e-05 -410.27464 0 389000 -410.27464 -410.27464 6.5709431e-10 7.1807755e-08 -1.6332936e-07 9.3492889e-08 -410.27464 0 389057 -410.27464 -410.27464 -9.4414727e-09 -9.1289768e-09 -8.1864456e-09 -1.1008996e-08 -410.27464 0 Loop time of 1.24079 on 1 procs for 866 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.272210209 -410.274639478 -410.274639478 Force two-norm initial, final = 0.659362 1.58973e-11 Force max component initial, final = 0.596854 9.42403e-12 Final line search alpha, max atom move = 1 9.42403e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.013 | 1.013 | 1.013 | 0.0 | 81.64 Neigh | 0.10789 | 0.10789 | 0.10789 | 0.0 | 8.70 Comm | 0.030679 | 0.030679 | 0.030679 | 0.0 | 2.47 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.08 Other | | 0.08806 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 389057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389057 -410.32052 -410.32052 -136.54724 211.01936 -62.305448 -558.35562 -410.32052 0 389100 -410.32196 -410.32196 -6.4867419 9.6671358 -40.558735 11.431374 -410.32196 0 389200 -410.32204 -410.32204 -0.26777347 -0.092177825 0.0021956119 -0.71333819 -410.32204 0 389300 -410.32205 -410.32205 0.16978176 0.17112991 0.12552664 0.21268874 -410.32205 0 389379 -410.32205 -410.32205 -0.09016857 -0.072296102 -0.11760776 -0.080601851 -410.32205 0 Loop time of 0.51523 on 1 procs for 322 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.320518622 -410.322045494 -410.322045494 Force two-norm initial, final = 0.534509 0.000170411 Force max component initial, final = 0.4778 0.000100634 Final line search alpha, max atom move = 1 0.000100634 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39458 | 0.39458 | 0.39458 | 0.0 | 76.58 Neigh | 0.046633 | 0.046633 | 0.046633 | 0.0 | 9.05 Comm | 0.025035 | 0.025035 | 0.025035 | 0.0 | 4.86 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.07 Other | | 0.04858 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 389379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389379 -410.34934 -410.34934 -72.988988 165.01749 -46.178396 -337.80605 -410.34934 0 389400 -410.3498 -410.3498 18.279497 -27.183907 73.700407 8.3219909 -410.3498 0 389500 -410.34988 -410.34988 1.5155171 -1.380725 1.4928846 4.4343917 -410.34988 0 389600 -410.34988 -410.34988 1.0365877 0.28804238 2.8707167 -0.048996042 -410.34988 0 389700 -410.34989 -410.34989 0.18743893 0.569644 -0.19342208 0.18609485 -410.34989 0 389800 -410.34989 -410.34989 -0.037886906 -0.098959507 -0.22382856 0.20912735 -410.34989 0 389900 -410.34989 -410.34989 -0.001168648 0.015226746 -0.011802323 -0.0069303672 -410.34989 0 389921 -410.34989 -410.34989 0.0003737194 0.0059522754 -0.0047860903 -4.5026889e-05 -410.34989 0 Loop time of 0.849913 on 1 procs for 542 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.349339194 -410.349885529 -410.349885529 Force two-norm initial, final = 0.335502 6.70895e-06 Force max component initial, final = 0.289036 5.09174e-06 Final line search alpha, max atom move = 1 5.09174e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75144 | 0.75144 | 0.75144 | 0.0 | 88.41 Neigh | 0.026586 | 0.026586 | 0.026586 | 0.0 | 3.13 Comm | 0.017735 | 0.017735 | 0.017735 | 0.0 | 2.09 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.08 Other | | 0.05339 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389921 -410.35348 -410.35348 3.3133997 92.800666 -30.409433 -52.451034 -410.35348 0 390000 -410.35353 -410.35353 -0.60162157 -1.9075147 -0.14738042 0.2500304 -410.35353 0 390100 -410.35353 -410.35353 0.080809535 -0.85719675 0.13824408 0.96138127 -410.35353 0 390200 -410.35353 -410.35353 0.12169658 0.57136351 0.49982599 -0.70609976 -410.35353 0 390300 -410.35353 -410.35353 -0.86025836 0.19114771 -1.263344 -1.5085788 -410.35353 0 390400 -410.35353 -410.35353 0.00071220917 0.063531494 -0.069722561 0.0083276945 -410.35353 0 390500 -410.35353 -410.35353 -2.3359667e-06 -1.4315023e-05 1.2837035e-05 -5.529912e-06 -410.35353 0 390600 -410.35353 -410.35353 5.3502119e-07 2.3299686e-07 3.5353403e-07 1.0185327e-06 -410.35353 0 390700 -410.35353 -410.35353 1.018134e-08 1.241859e-08 1.4602958e-08 3.5224726e-09 -410.35353 0 390712 -410.35353 -410.35353 -9.5819791e-09 -1.4153661e-08 -1.1059403e-08 -3.5328739e-09 -410.35353 0 Loop time of 0.786843 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 = -410.353481253 -410.353527729 -410.353527729 Force two-norm initial, final = 0.0980037 1.78414e-11 Force max component initial, final = 0.079398 1.21087e-11 Final line search alpha, max atom move = 1 1.21087e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68252 | 0.68252 | 0.68252 | 0.0 | 86.74 Neigh | 0.01617 | 0.01617 | 0.01617 | 0.0 | 2.06 Comm | 0.02144 | 0.02144 | 0.02144 | 0.0 | 2.72 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.09 Other | | 0.06584 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390712 -410.33159 -410.33159 81.229549 3.6781449 -16.432793 256.4433 -410.33159 0 390800 -410.332 -410.332 1.2546422 3.3223313 0.83756394 -0.39596871 -410.332 0 390900 -410.332 -410.332 1.8563469 0.24940216 1.388287 3.9313516 -410.332 0 391000 -410.332 -410.332 0.7682021 1.5601092 0.15378521 0.59071187 -410.332 0 391100 -410.332 -410.332 -1.7133044 -2.5218507 -1.5225996 -1.0954628 -410.332 0 391200 -410.332 -410.332 -0.094867806 -0.16693628 0.11579957 -0.23346671 -410.332 0 391300 -410.332 -410.332 -0.072377671 -0.11074758 0.1074454 -0.21383083 -410.332 0 391400 -410.332 -410.332 -0.058822049 -0.13212144 0.045650648 -0.089995349 -410.332 0 391500 -410.332 -410.332 3.9173701e-05 0.0013822303 0.0013082898 -0.002572999 -410.332 0 391600 -410.332 -410.332 -3.2750592e-08 5.6209633e-07 -5.5320231e-07 -1.0714579e-07 -410.332 0 391662 -410.332 -410.332 2.0454147e-08 3.5532537e-10 4.6323708e-08 1.4683409e-08 -410.332 0 Loop time of 1.00762 on 1 procs for 950 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.331586816 -410.332000954 -410.332000954 Force two-norm initial, final = 0.235667 4.87096e-11 Force max component initial, final = 0.219407 3.96366e-11 Final line search alpha, max atom move = 1 3.96366e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87382 | 0.87382 | 0.87382 | 0.0 | 86.72 Neigh | 0.012073 | 0.012073 | 0.012073 | 0.0 | 1.20 Comm | 0.025799 | 0.025799 | 0.025799 | 0.0 | 2.56 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.09 Other | | 0.09487 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 391662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391662 -410.28661 -410.28661 146.44243 -90.78354 -4.6301001 534.74094 -410.28661 0 391700 -410.28806 -410.28806 12.879644 11.881954 14.613754 12.143225 -410.28806 0 391800 -410.28811 -410.28811 1.9757003 2.0026507 1.6276134 2.2968368 -410.28811 0 391900 -410.28811 -410.28811 -0.073263661 -0.10418315 -0.084598892 -0.031008945 -410.28811 0 392000 -410.28811 -410.28811 -0.0025566499 -0.00357712 -0.0016597755 -0.0024330542 -410.28811 0 392100 -410.28811 -410.28811 5.6402769e-08 1.3439203e-07 -1.9770695e-08 5.4586976e-08 -410.28811 0 392106 -410.28811 -410.28811 2.1373571e-08 -2.2967064e-07 4.1771287e-07 -1.2392151e-07 -410.28811 0 Loop time of 0.495456 on 1 procs for 444 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.286611832 -410.288107981 -410.288107981 Force two-norm initial, final = 0.491086 6.12552e-10 Force max component initial, final = 0.457541 3.57447e-10 Final line search alpha, max atom move = 1 3.57447e-10 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41063 | 0.41063 | 0.41063 | 0.0 | 82.88 Neigh | 0.022009 | 0.022009 | 0.022009 | 0.0 | 4.44 Comm | 0.013032 | 0.013032 | 0.013032 | 0.0 | 2.63 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.08 Other | | 0.04927 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392106 -410.22439 -410.22439 189.66063 -177.06657 6.1415804 739.90687 -410.22439 0 392200 -410.2271 -410.2271 9.6557409 5.8467779 13.603698 9.5167467 -410.2271 0 392300 -410.22711 -410.22711 -1.6248155 -1.0519731 -0.87153369 -2.9509396 -410.22711 0 392400 -410.22711 -410.22711 -0.93345138 0.0098432132 -1.8902274 -0.91996997 -410.22711 0 392500 -410.22711 -410.22711 -1.043294 -0.90145777 -1.1221515 -1.1062728 -410.22711 0 392600 -410.22711 -410.22711 0.0013773749 0.042777908 -0.0056138524 -0.033031931 -410.22711 0 392700 -410.22711 -410.22711 0.011550816 0.019218917 0.0091358276 0.0062977027 -410.22711 0 392800 -410.22711 -410.22711 0.00011804832 -0.0017883201 -0.00087485584 0.0030173208 -410.22711 0 392900 -410.22711 -410.22711 -1.7811111e-07 -1.4761023e-07 -1.1824942e-07 -2.6847368e-07 -410.22711 0 393000 -410.22711 -410.22711 -2.6075162e-08 -6.26932e-08 -3.7584477e-09 -1.177384e-08 -410.22711 0 393019 -410.22711 -410.22711 -5.2611314e-09 5.2306808e-09 -1.5325192e-08 -5.6888829e-09 -410.22711 0 Loop time of 1.55301 on 1 procs for 913 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.224393593 -410.227112453 -410.227112453 Force two-norm initial, final = 0.686901 1.60534e-11 Force max component initial, final = 0.63316 1.31158e-11 Final line search alpha, max atom move = 1 1.31158e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.371 | 1.371 | 1.371 | 0.0 | 88.28 Neigh | 0.035937 | 0.035937 | 0.035937 | 0.0 | 2.31 Comm | 0.029839 | 0.029839 | 0.029839 | 0.0 | 1.92 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.05 Other | | 0.1152 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393019 -410.15161 -410.15161 215.8617 -235.92963 19.151835 864.3629 -410.15161 0 393100 -410.15521 -410.15521 -2.1560485 9.5170853 -14.014715 -1.9705156 -410.15521 0 393200 -410.15522 -410.15522 -0.2390925 0.75319804 0.48078306 -1.9512586 -410.15522 0 393300 -410.15522 -410.15522 0.55144911 0.56313424 0.37441449 0.71679859 -410.15522 0 393400 -410.15522 -410.15522 -0.0056705736 0.13997798 -0.11032151 -0.046668196 -410.15522 0 393500 -410.15522 -410.15522 7.0458759e-05 2.7948822e-05 0.00042623848 -0.00024281102 -410.15522 0 393600 -410.15522 -410.15522 5.9847299e-06 1.0545293e-05 4.3388818e-06 3.0700147e-06 -410.15522 0 393700 -410.15522 -410.15522 1.0867841e-07 1.3511239e-07 2.6499613e-08 1.6442323e-07 -410.15522 0 393800 -410.15522 -410.15522 3.9566325e-08 5.9028511e-08 3.3905603e-08 2.5764861e-08 -410.15522 0 393860 -410.15522 -410.15522 1.8414398e-10 -3.3283154e-10 -3.8450842e-10 1.2697719e-09 -410.15522 0 Loop time of 1.14036 on 1 procs for 841 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.151611313 -410.155215116 -410.155215116 Force two-norm initial, final = 0.808391 2.27797e-12 Force max component initial, final = 0.73977 1.08651e-12 Final line search alpha, max atom move = 1 1.08651e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94101 | 0.94101 | 0.94101 | 0.0 | 82.52 Neigh | 0.064498 | 0.064498 | 0.064498 | 0.0 | 5.66 Comm | 0.023653 | 0.023653 | 0.023653 | 0.0 | 2.07 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.07 Other | | 0.1102 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 393860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393860 -410.07468 -410.07468 236.01046 -252.63772 33.971963 926.69714 -410.07468 0 393900 -410.07854 -410.07854 -12.384194 -26.137309 -8.4487446 -2.5665293 -410.07854 0 394000 -410.07869 -410.07869 -2.6942832 1.708911 -4.6237888 -5.1679718 -410.07869 0 394100 -410.07869 -410.07869 -0.094195473 -0.036866052 -0.032068977 -0.21365139 -410.07869 0 394200 -410.07869 -410.07869 -0.0060486979 -0.031396152 -0.071713231 0.084963289 -410.07869 0 394300 -410.07869 -410.07869 -2.3089723e-06 2.1726431e-05 -1.1614849e-05 -1.7038499e-05 -410.07869 0 394400 -410.07869 -410.07869 -1.8944235e-08 7.3816011e-09 -3.0796191e-08 -3.3418115e-08 -410.07869 0 394463 -410.07869 -410.07869 -5.2746391e-09 -1.7551758e-08 -1.045433e-08 1.218217e-08 -410.07869 0 Loop time of 0.720597 on 1 procs for 603 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.074682866 -410.078692711 -410.078692711 Force two-norm initial, final = 0.866151 2.05e-11 Force max component initial, final = 0.793253 1.50309e-11 Final line search alpha, max atom move = 1 1.50309e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59668 | 0.59668 | 0.59668 | 0.0 | 82.80 Neigh | 0.035746 | 0.035746 | 0.035746 | 0.0 | 4.96 Comm | 0.018577 | 0.018577 | 0.018577 | 0.0 | 2.58 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.09 Other | | 0.06883 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 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 : 394463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394463 -409.99946 -409.99946 253.13993 -228.48404 46.136854 941.76698 -409.99946 0 394500 -410.00325 -410.00325 6.3477733 22.81123 -3.7600106 -0.0078993815 -410.00325 0 394600 -410.00343 -410.00343 2.1307572 -1.2781454 -0.15916126 7.8295781 -410.00343 0 394700 -410.00343 -410.00343 1.4272101 1.24962 -0.42322677 3.4552371 -410.00343 0 394800 -410.00343 -410.00343 1.2136019 0.076946804 0.78509009 2.7787689 -410.00343 0 394900 -410.00343 -410.00343 -0.013244205 -0.017121188 -0.0031431096 -0.019468318 -410.00343 0 394961 -410.00343 -410.00343 -1.2364087e-06 3.6001139e-05 -5.7029949e-06 -3.400737e-05 -410.00343 0 Loop time of 0.560891 on 1 procs for 498 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 = -409.999461513 -410.003430521 -410.003430521 Force two-norm initial, final = 0.872908 2.67767e-07 Force max component initial, final = 0.806306 5.31182e-08 Final line search alpha, max atom move = 1 5.31182e-08 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46636 | 0.46636 | 0.46636 | 0.0 | 83.15 Neigh | 0.033699 | 0.033699 | 0.033699 | 0.0 | 6.01 Comm | 0.015814 | 0.015814 | 0.015814 | 0.0 | 2.82 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.09 Other | | 0.04441 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394961 -409.93085 -409.93085 261.47933 -176.3847 51.670731 909.15197 -409.93085 0 395000 -409.93428 -409.93428 11.27553 6.0857412 5.9794337 21.761416 -409.93428 0 395100 -409.93439 -409.93439 -0.71859001 -2.3363175 -0.23429925 0.41484676 -409.93439 0 395200 -409.93439 -409.93439 -0.7420397 -1.0864883 -0.35870057 -0.78093026 -409.93439 0 395300 -409.93439 -409.93439 -0.77403611 -1.3825705 -0.18690273 -0.75263508 -409.93439 0 395400 -409.93439 -409.93439 -0.0035882018 0.033292459 -0.0031776079 -0.040879456 -409.93439 0 395500 -409.93439 -409.93439 -2.2929527e-05 0.00035065884 -0.00027587921 -0.00014356821 -409.93439 0 395600 -409.93439 -409.93439 -2.5844377e-06 -3.0663792e-06 2.8544628e-06 -7.5413968e-06 -409.93439 0 395700 -409.93439 -409.93439 -4.1453752e-07 -5.9189584e-07 -2.67545e-07 -3.8417173e-07 -409.93439 0 395800 -409.93439 -409.93439 4.7365849e-08 1.9071777e-08 5.4216213e-08 6.8809557e-08 -409.93439 0 395900 -409.93439 -409.93439 5.6614076e-11 -1.1908029e-08 -1.2614871e-09 1.3339359e-08 -409.93439 0 395948 -409.93439 -409.93439 -5.3141629e-09 -1.2589616e-09 -1.9705946e-09 -1.2712933e-08 -409.93439 0 Loop time of 1.10319 on 1 procs for 987 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.930845476 -409.934387665 -409.934387665 Force two-norm initial, final = 0.832945 1.75824e-11 Force max component initial, final = 0.778547 1.08851e-11 Final line search alpha, max atom move = 1 1.08851e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95305 | 0.95305 | 0.95305 | 0.0 | 86.39 Neigh | 0.021988 | 0.021988 | 0.021988 | 0.0 | 1.99 Comm | 0.026887 | 0.026887 | 0.026887 | 0.0 | 2.44 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.0067968 | 0.0067968 | 0.0067968 | 0.0 | 0.62 Other | | 0.09425 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 395948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395948 -409.87216 -409.87216 254.7564 -111.3793 49.115385 826.53313 -409.87216 0 396000 -409.8749 -409.8749 48.934474 -2.2575571 53.763604 95.297375 -409.8749 0 396100 -409.87499 -409.87499 4.493609 5.4345147 3.591754 4.4545581 -409.87499 0 396200 -409.87499 -409.87499 -0.14388472 0.43408859 0.35576596 -1.2215087 -409.87499 0 396300 -409.87499 -409.87499 -0.0087109399 -0.0035790507 0.04714042 -0.069694188 -409.87499 0 396400 -409.87499 -409.87499 -0.029128233 -0.022391459 -0.014637997 -0.050355243 -409.87499 0 396500 -409.87499 -409.87499 -0.0039080956 -0.0034204694 -0.009654038 0.0013502206 -409.87499 0 396600 -409.87499 -409.87499 -0.0014137329 -0.0042315099 0.001556544 -0.0015662328 -409.87499 0 396700 -409.87499 -409.87499 -4.0115281e-07 -5.3248514e-06 6.9812658e-06 -2.8598729e-06 -409.87499 0 396799 -409.87499 -409.87499 -6.4854512e-09 -2.5219448e-08 9.7080419e-09 -3.944948e-09 -409.87499 0 Loop time of 0.985662 on 1 procs for 851 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.872160452 -409.874993134 -409.874993134 Force two-norm initial, final = 0.749051 2.39417e-11 Force max component initial, final = 0.707956 2.16086e-11 Final line search alpha, max atom move = 1 2.16086e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84383 | 0.84383 | 0.84383 | 0.0 | 85.61 Neigh | 0.03883 | 0.03883 | 0.03883 | 0.0 | 3.94 Comm | 0.026062 | 0.026062 | 0.026062 | 0.0 | 2.64 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.08 Other | | 0.07594 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4225 ave 4225 max 4225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 396799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396799 -409.82493 -409.82493 227.36384 -58.021469 39.702561 700.41042 -409.82493 0 396800 -409.82503 -409.82503 -216.24842 -299.32775 -256.56905 -92.848477 -409.82503 0 396900 -409.82691 -409.82691 0.074673216 0.7080056 0.2706357 -0.75462165 -409.82691 0 397000 -409.82692 -409.82692 -1.8545545 -3.9204587 -1.684792 0.041587261 -409.82692 0 397100 -409.82692 -409.82692 -0.13556366 -0.18712293 -0.12790829 -0.091659756 -409.82692 0 397187 -409.82692 -409.82692 -0.018788035 -0.03443216 -0.037885341 0.015953397 -409.82692 0 Loop time of 0.466316 on 1 procs for 388 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.824928145 -409.826918432 -409.826918432 Force two-norm initial, final = 0.630262 9.78948e-05 Force max component initial, final = 0.600061 3.24643e-05 Final line search alpha, max atom move = 1 3.24643e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3816 | 0.3816 | 0.3816 | 0.0 | 81.83 Neigh | 0.024282 | 0.024282 | 0.024282 | 0.0 | 5.21 Comm | 0.024673 | 0.024673 | 0.024673 | 0.0 | 5.29 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.09 Other | | 0.03525 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397187 -409.78936 -409.78936 178.72317 -35.391805 25.295524 546.26578 -409.78936 0 397200 -409.79033 -409.79033 1.3948853 73.771817 -31.412713 -38.174448 -409.79033 0 397300 -409.79055 -409.79055 -0.17972289 -0.42145292 0.5208064 -0.63852215 -409.79055 0 397400 -409.79055 -409.79055 0.0082469264 0.10025009 -0.23815412 0.16264481 -409.79055 0 397500 -409.79055 -409.79055 0.0018449762 -0.045920239 -0.012737646 0.064192814 -409.79055 0 397600 -409.79055 -409.79055 9.5413973e-05 0.00013201362 6.1804815e-05 9.2423483e-05 -409.79055 0 397700 -409.79055 -409.79055 2.5709963e-09 8.7654023e-09 1.1577713e-09 -2.2101847e-09 -409.79055 0 397733 -409.79055 -409.79055 -3.5798216e-09 3.1261907e-09 -1.9261191e-08 5.3955355e-09 -409.79055 0 Loop time of 0.670104 on 1 procs for 546 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 = -409.789362857 -409.790546233 -409.790546233 Force two-norm initial, final = 0.489681 1.86678e-11 Force max component initial, final = 0.468096 1.65078e-11 Final line search alpha, max atom move = 1 1.65078e-11 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5725 | 0.5725 | 0.5725 | 0.0 | 85.43 Neigh | 0.02222 | 0.02222 | 0.02222 | 0.0 | 3.32 Comm | 0.018248 | 0.018248 | 0.018248 | 0.0 | 2.72 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.09 Other | | 0.0564 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397733 -409.76549 -409.76549 120.74202 -31.684872 12.248305 381.66262 -409.76549 0 397800 -409.76603 -409.76603 4.6025649 -1.7975068 3.2333227 12.371879 -409.76603 0 397900 -409.76604 -409.76604 -0.24120913 -2.888353 -0.40294401 2.5676697 -409.76604 0 398000 -409.76604 -409.76604 -0.46010922 -0.97455883 0.083401212 -0.48917005 -409.76604 0 398100 -409.76604 -409.76604 0.0092259043 0.0099114732 9.3275077e-05 0.017672965 -409.76604 0 398200 -409.76604 -409.76604 0.0046113412 -0.00016965988 -0.011457229 0.025460913 -409.76604 0 Loop time of 0.542997 on 1 procs for 467 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 = -409.765491151 -409.766041806 -409.766041806 Force two-norm initial, final = 0.3411 2.44766e-05 Force max component initial, final = 0.3271 2.182e-05 Final line search alpha, max atom move = 1 2.182e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45742 | 0.45742 | 0.45742 | 0.0 | 84.24 Neigh | 0.022132 | 0.022132 | 0.022132 | 0.0 | 4.08 Comm | 0.015543 | 0.015543 | 0.015543 | 0.0 | 2.86 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.09 Other | | 0.04731 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398200 -409.75394 -409.75394 70.347518 -13.383847 5.6561842 218.77022 -409.75394 0 398300 -409.7541 -409.7541 0.83471994 -0.2492442 0.83295219 1.9204518 -409.7541 0 398400 -409.7541 -409.7541 0.30784376 0.58852789 0.36554726 -0.030543856 -409.7541 0 398500 -409.7541 -409.7541 0.21323179 -0.05136316 0.2646008 0.42645774 -409.7541 0 398600 -409.7541 -409.7541 0.00031838322 0.0022038493 -0.0046501957 0.003401496 -409.7541 0 398700 -409.7541 -409.7541 -2.9062687e-07 -3.6055991e-06 -4.1922386e-06 6.925957e-06 -409.7541 0 398800 -409.7541 -409.7541 -5.5680759e-07 3.1916853e-07 -1.2543203e-06 -7.3527099e-07 -409.7541 0 398803 -409.7541 -409.7541 7.2316794e-09 6.9570727e-08 1.2485139e-07 -1.7272708e-07 -409.7541 0 Loop time of 0.671135 on 1 procs for 603 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.753941108 -409.754101449 -409.754101449 Force two-norm initial, final = 0.193701 7.37151e-10 Force max component initial, final = 0.187515 1.59279e-10 Final line search alpha, max atom move = 1 1.59279e-10 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57901 | 0.57901 | 0.57901 | 0.0 | 86.27 Neigh | 0.012489 | 0.012489 | 0.012489 | 0.0 | 1.86 Comm | 0.018797 | 0.018797 | 0.018797 | 0.0 | 2.80 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.10 Other | | 0.06004 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 398803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398803 -409.75533 -409.75533 30.82729 28.832508 4.1678639 59.481499 -409.75533 0 398900 -409.75535 -409.75535 0.51341081 0.079053577 0.80019233 0.66098652 -409.75535 0 399000 -409.75535 -409.75535 0.051723501 0.039165709 0.032334802 0.083669992 -409.75535 0 399100 -409.75535 -409.75535 0.050945489 0.16163683 0.09357603 -0.10237639 -409.75535 0 399200 -409.75535 -409.75535 1.7465237e-05 -8.4761211e-05 0.00015970029 -2.2543365e-05 -409.75535 0 399300 -409.75535 -409.75535 8.3612919e-07 -8.0237621e-07 2.0637339e-06 1.2470298e-06 -409.75535 0 399385 -409.75535 -409.75535 -7.4071978e-10 -6.011409e-09 8.6244647e-09 -4.835215e-09 -409.75535 0 Loop time of 0.618145 on 1 procs for 582 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.755333562 -409.755347503 -409.755347503 Force two-norm initial, final = 0.0582743 1.09601e-11 Force max component initial, final = 0.0509868 7.39304e-12 Final line search alpha, max atom move = 1 7.39304e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5431 | 0.5431 | 0.5431 | 0.0 | 87.86 Neigh | 0.0024009 | 0.0024009 | 0.0024009 | 0.0 | 0.39 Comm | 0.016877 | 0.016877 | 0.016877 | 0.0 | 2.73 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.11 Other | | 0.055 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 399385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399385 -409.76928 -409.76928 -14.676254 60.295961 1.5024023 -105.82713 -409.76928 0 399400 -409.76937 -409.76937 5.7444924 -8.6985671 10.764031 15.168013 -409.76937 0 399500 -409.76938 -409.76938 -2.2018331 -1.4619004 -3.352473 -1.7911259 -409.76938 0 399600 -409.76938 -409.76938 -0.44223478 -0.79467216 -0.067544586 -0.46448759 -409.76938 0 399700 -409.76939 -409.76939 -0.55450588 -0.44189797 -0.92740013 -0.29421954 -409.76939 0 399800 -409.76939 -409.76939 -0.012836473 0.016559378 0.010059744 -0.06512854 -409.76939 0 399900 -409.76939 -409.76939 -0.0099645596 -0.0022829558 -0.021407777 -0.0062029462 -409.76939 0 400000 -409.76939 -409.76939 -7.9790734e-05 -5.9594112e-05 -0.00010505125 -7.4726845e-05 -409.76939 0 400100 -409.76939 -409.76939 -3.2127231e-06 -3.0933838e-06 -3.5055122e-06 -3.0392734e-06 -409.76939 0 400200 -409.76939 -409.76939 4.7173544e-08 -4.3870531e-10 7.4136406e-08 6.7822931e-08 -409.76939 0 400209 -409.76939 -409.76939 -6.0227358e-09 -4.7568511e-08 2.5534155e-08 3.9661486e-09 -409.76939 0 Loop time of 0.90198 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 = -409.769280348 -409.769385272 -409.769385272 Force two-norm initial, final = 0.113837 4.72574e-11 Force max component initial, final = 0.0907158 4.07739e-11 Final line search alpha, max atom move = 1 4.07739e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78604 | 0.78604 | 0.78604 | 0.0 | 87.15 Neigh | 0.0092177 | 0.0092177 | 0.0092177 | 0.0 | 1.02 Comm | 0.025041 | 0.025041 | 0.025041 | 0.0 | 2.78 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.11 Other | | 0.08055 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400209 -409.79461 -409.79461 -78.323108 57.86437 -7.4929302 -285.34076 -409.79461 0 400300 -409.79507 -409.79507 -0.19579439 -0.38731812 -2.7247012 2.5246361 -409.79507 0 400400 -409.79507 -409.79507 0.5164264 0.59936966 0.45368477 0.49622478 -409.79507 0 400500 -409.79507 -409.79507 0.091074678 0.078161278 0.11967326 0.075389495 -409.79507 0 400600 -409.79507 -409.79507 -0.002417634 0.0073498763 -0.0091970056 -0.0054057728 -409.79507 0 400700 -409.79507 -409.79507 7.6286429e-06 -7.3039889e-06 7.3534895e-07 2.9454569e-05 -409.79507 0 400726 -409.79507 -409.79507 -9.277088e-07 -1.2646713e-06 -1.1000948e-06 -4.1836032e-07 -409.79507 0 Loop time of 0.653332 on 1 procs for 517 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 = -409.794612861 -409.795073473 -409.795073473 Force two-norm initial, final = 0.265068 9.63598e-09 Force max component initial, final = 0.244591 2.37666e-09 Final line search alpha, max atom move = 1 2.37666e-09 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56405 | 0.56405 | 0.56405 | 0.0 | 86.33 Neigh | 0.016412 | 0.016412 | 0.016412 | 0.0 | 2.51 Comm | 0.017462 | 0.017462 | 0.017462 | 0.0 | 2.67 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.10 Other | | 0.05464 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400726 -409.83068 -409.83068 -150.23343 45.455371 -22.108113 -474.04753 -409.83068 0 400800 -409.83176 -409.83176 11.070445 21.763624 27.873076 -16.425366 -409.83176 0 400900 -409.83178 -409.83178 -1.2045096 -0.41862267 0.86849332 -4.0633995 -409.83178 0 401000 -409.83178 -409.83178 0.44449423 0.38542489 0.84996053 0.098097281 -409.83178 0 401100 -409.83178 -409.83178 -0.035430039 -0.040135332 -0.032442917 -0.033711867 -409.83178 0 401200 -409.83178 -409.83178 -0.00013500564 -0.00015232226 -0.00011046965 -0.000142225 -409.83178 0 401300 -409.83178 -409.83178 -7.0322149e-07 4.0703878e-06 3.4336621e-06 -9.6137144e-06 -409.83178 0 401400 -409.83178 -409.83178 -8.8163611e-10 -1.5915091e-08 3.7250098e-08 -2.3979915e-08 -409.83178 0 401436 -409.83178 -409.83178 -5.2919717e-09 3.0671862e-09 -1.3790836e-08 -5.152265e-09 -409.83178 0 Loop time of 0.80093 on 1 procs for 710 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.830681064 -409.831781476 -409.831781476 Force two-norm initial, final = 0.429573 1.51736e-11 Force max component initial, final = 0.406316 1.18186e-11 Final line search alpha, max atom move = 1 1.18186e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67118 | 0.67118 | 0.67118 | 0.0 | 83.80 Neigh | 0.036478 | 0.036478 | 0.036478 | 0.0 | 4.55 Comm | 0.02351 | 0.02351 | 0.02351 | 0.0 | 2.94 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.09 Other | | 0.06891 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4225 ave 4225 max 4225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401436 -409.87783 -409.87783 -211.78933 54.208661 -36.428244 -653.1484 -409.87783 0 401500 -409.87972 -409.87972 4.7184516 15.76286 -42.067751 40.460247 -409.87972 0 401600 -409.87979 -409.87979 1.8231043 2.9708178 5.2139804 -2.7154853 -409.87979 0 401700 -409.87979 -409.87979 1.0905582 3.9010258 -0.68712344 0.057772149 -409.87979 0 401800 -409.87979 -409.87979 -0.15473258 0.22958768 -0.48422621 -0.20955921 -409.87979 0 401900 -409.87979 -409.87979 -0.00025203165 -0.000526542 -0.0003617834 0.00013223044 -409.87979 0 402000 -409.87979 -409.87979 -7.6315153e-05 4.4628928e-05 -0.00036051875 8.6944365e-05 -409.87979 0 402093 -409.87979 -409.87979 8.0173695e-07 -7.656133e-07 -8.1244223e-06 1.1295246e-05 -409.87979 0 Loop time of 0.780025 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 = -409.877829437 -409.879789298 -409.879789298 Force two-norm initial, final = 0.588386 1.20157e-08 Force max component initial, final = 0.559747 9.68072e-09 Final line search alpha, max atom move = 1 9.68072e-09 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65554 | 0.65554 | 0.65554 | 0.0 | 84.04 Neigh | 0.032065 | 0.032065 | 0.032065 | 0.0 | 4.11 Comm | 0.022693 | 0.022693 | 0.022693 | 0.0 | 2.91 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.10 Other | | 0.06886 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 402093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402093 -409.93628 -409.93628 -249.9577 91.602594 -44.616926 -796.85877 -409.93628 0 402100 -409.93831 -409.93831 -22.955024 -35.233797 -42.767096 9.1358224 -409.93831 0 402200 -409.93913 -409.93913 -32.357841 -39.125268 -67.085585 9.1373298 -409.93913 0 402300 -409.93914 -409.93914 -2.027155 -0.2351421 -1.1395446 -4.7067782 -409.93914 0 402400 -409.93914 -409.93914 -0.19876801 0.31982538 -0.92620593 0.010076521 -409.93914 0 402500 -409.93914 -409.93914 0.079397141 -0.022913257 0.083818903 0.17728578 -409.93914 0 402600 -409.93914 -409.93914 0.043418145 0.031878663 0.27917245 -0.18079668 -409.93914 0 402700 -409.93914 -409.93914 0.0013455906 0.0057314194 -0.0060462947 0.0043516471 -409.93914 0 402735 -409.93914 -409.93914 -0.00039967061 0.0013127518 -0.0017092833 -0.00080248027 -409.93914 0 Loop time of 0.852689 on 1 procs for 642 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.936283095 -409.939144225 -409.939144225 Force two-norm initial, final = 0.718484 3.33749e-06 Force max component initial, final = 0.682769 1.46421e-06 Final line search alpha, max atom move = 1 1.46421e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67304 | 0.67304 | 0.67304 | 0.0 | 78.93 Neigh | 0.0899 | 0.0899 | 0.0899 | 0.0 | 10.54 Comm | 0.022888 | 0.022888 | 0.022888 | 0.0 | 2.68 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.08 Other | | 0.06601 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 90 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402735 -410.00483 -410.00483 -264.92153 139.54209 -45.798099 -888.50859 -410.00483 0 402800 -410.00837 -410.00837 -0.083957191 -2.3414189 25.896075 -23.806528 -410.00837 0 402900 -410.00842 -410.00842 -0.061696222 0.022048526 0.033168619 -0.24030581 -410.00842 0 403000 -410.00842 -410.00842 -0.021681583 -0.036304779 -0.17154888 0.14280891 -410.00842 0 403100 -410.00842 -410.00842 0.0012961249 0.0010970426 0.0018030836 0.00098824859 -410.00842 0 403200 -410.00842 -410.00842 4.9571745e-08 -7.0581759e-08 -8.3364788e-07 1.0529449e-06 -410.00842 0 403300 -410.00842 -410.00842 -2.837487e-08 -1.4264826e-08 -5.8602683e-08 -1.2257101e-08 -410.00842 0 403316 -410.00842 -410.00842 -3.5333822e-09 1.0507157e-09 -7.3042007e-09 -4.3466615e-09 -410.00842 0 Loop time of 0.764147 on 1 procs for 581 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.004826401 -410.008423562 -410.008423562 Force two-norm initial, final = 0.805239 1.15106e-11 Force max component initial, final = 0.761118 6.25547e-12 Final line search alpha, max atom move = 1 6.25547e-12 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65166 | 0.65166 | 0.65166 | 0.0 | 85.28 Neigh | 0.038017 | 0.038017 | 0.038017 | 0.0 | 4.98 Comm | 0.019061 | 0.019061 | 0.019061 | 0.0 | 2.49 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.08 Other | | 0.05464 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 403316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403316 -410.08029 -410.08029 -261.43399 180.84953 -40.381317 -924.77017 -410.08029 0 403400 -410.08425 -410.08425 -16.152584 -11.996988 -12.539874 -23.92089 -410.08425 0 403500 -410.0843 -410.0843 -2.1759579 -4.9926325 -2.2365485 0.70130735 -410.0843 0 403600 -410.0843 -410.0843 -0.20783866 -0.45232964 0.027955898 -0.19914225 -410.0843 0 403700 -410.0843 -410.0843 -0.059468901 -0.04229337 -0.039382289 -0.096731044 -410.0843 0 403800 -410.0843 -410.0843 -0.00047080434 -0.0021873081 0.0009764706 -0.00020157548 -410.0843 0 403900 -410.0843 -410.0843 -9.9067997e-07 -1.1369255e-06 -1.0789102e-06 -7.5620426e-07 -410.0843 0 403971 -410.0843 -410.0843 -3.1840249e-08 -5.2700366e-08 -3.8708863e-08 -4.1115179e-09 -410.0843 0 Loop time of 0.85391 on 1 procs for 655 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.080288845 -410.084299395 -410.084299395 Force two-norm initial, final = 0.843989 5.6967e-11 Force max component initial, final = 0.791988 4.51134e-11 Final line search alpha, max atom move = 1 4.51134e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65631 | 0.65631 | 0.65631 | 0.0 | 76.86 Neigh | 0.087893 | 0.087893 | 0.087893 | 0.0 | 10.29 Comm | 0.021605 | 0.021605 | 0.021605 | 0.0 | 2.53 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.08 Other | | 0.08728 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 83 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403971 -410.15782 -410.15782 -246.24315 203.90661 -31.974458 -910.66161 -410.15782 0 404000 -410.16151 -410.16151 -39.039972 -50.095221 -18.13803 -48.886664 -410.16151 0 404100 -410.16182 -410.16182 -0.00077613912 0.46951065 -2.2556439 1.7838048 -410.16182 0 404200 -410.16183 -410.16183 -0.48855984 0.67467382 -0.057915591 -2.0824378 -410.16183 0 404300 -410.16183 -410.16183 -0.37864224 -0.81606833 0.85588736 -1.1757457 -410.16183 0 404400 -410.16183 -410.16183 -0.028216575 -0.015433143 -0.037736848 -0.031479734 -410.16183 0 404500 -410.16183 -410.16183 -0.00042894759 -0.0003788684 -0.00052149149 -0.00038648288 -410.16183 0 404600 -410.16183 -410.16183 1.6098674e-06 -1.2164119e-05 -1.0853603e-05 2.7847325e-05 -410.16183 0 404604 -410.16183 -410.16183 8.421808e-06 1.9305013e-05 1.5149709e-05 -9.189298e-06 -410.16183 0 Loop time of 0.733004 on 1 procs for 633 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 = -410.157816316 -410.161828869 -410.161828869 Force two-norm initial, final = 0.836249 2.24843e-08 Force max component initial, final = 0.779722 1.65216e-08 Final line search alpha, max atom move = 1 1.65216e-08 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6001 | 0.6001 | 0.6001 | 0.0 | 81.87 Neigh | 0.050518 | 0.050518 | 0.050518 | 0.0 | 6.89 Comm | 0.0212 | 0.0212 | 0.0212 | 0.0 | 2.89 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.09 Other | | 0.06041 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 404604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404604 -410.23142 -410.23142 -226.17803 195.02722 -25.945444 -847.61587 -410.23142 0 404700 -410.23492 -410.23492 -0.58969781 17.723301 -0.73737128 -18.755023 -410.23492 0 404800 -410.23497 -410.23497 1.9004853 3.9825425 -5.6434048 7.3623181 -410.23497 0 404900 -410.23497 -410.23497 0.65514528 0.13666473 2.0827848 -0.25401373 -410.23497 0 405000 -410.23497 -410.23497 -0.36724063 -2.5234156 0.047143517 1.3745502 -410.23497 0 405100 -410.23497 -410.23497 -0.0068949998 -0.0091326892 -0.0029591292 -0.0085931809 -410.23497 0 405149 -410.23497 -410.23497 -8.8586113e-05 0.0035742591 -0.0074739431 0.0036339257 -410.23497 0 Loop time of 0.676452 on 1 procs for 545 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 = -410.2314217 -410.234970919 -410.234970919 Force two-norm initial, final = 0.779536 7.85377e-06 Force max component initial, final = 0.725585 6.39686e-06 Final line search alpha, max atom move = 1 6.39686e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5243 | 0.5243 | 0.5243 | 0.0 | 77.51 Neigh | 0.069722 | 0.069722 | 0.069722 | 0.0 | 10.31 Comm | 0.028743 | 0.028743 | 0.028743 | 0.0 | 4.25 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.08 Other | | 0.05301 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 405149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405149 -410.29448 -410.29448 -200.66411 148.66064 -25.587753 -725.06522 -410.29448 0 405200 -410.297 -410.297 7.1415147 -14.562039 12.384912 23.601671 -410.297 0 405300 -410.29709 -410.29709 -2.4888277 -3.6903762 0.25856836 -4.0346753 -410.29709 0 405400 -410.29709 -410.29709 -1.4746159 -0.79680444 0.41233885 -4.0393822 -410.29709 0 405500 -410.29709 -410.29709 -0.48808494 -0.83000659 -0.25263922 -0.38160899 -410.29709 0 405600 -410.29709 -410.29709 0.074827099 0.15867218 0.02527808 0.04053104 -410.29709 0 405700 -410.29709 -410.29709 0.088819167 0.10566014 0.085261279 0.075536084 -410.29709 0 405800 -410.29709 -410.29709 0.009367036 0.0031223322 0.0066802493 0.018298526 -410.29709 0 405900 -410.29709 -410.29709 0.00038052783 -0.00056672558 0.0017711251 -6.2816045e-05 -410.29709 0 406000 -410.29709 -410.29709 1.5691392e-07 -3.3669111e-07 6.156492e-09 8.0127637e-07 -410.29709 0 406100 -410.29709 -410.29709 1.2577133e-10 -4.884153e-09 3.7243246e-09 1.5371424e-09 -410.29709 0 406103 -410.29709 -410.29709 -5.7103769e-10 4.4142519e-09 4.6117516e-09 -1.0739117e-08 -410.29709 0 Loop time of 1.0822 on 1 procs for 954 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 = -410.294478539 -410.297089657 -410.297089657 Force two-norm initial, final = 0.663512 1.55106e-11 Force max component initial, final = 0.620556 9.19298e-12 Final line search alpha, max atom move = 1 9.19298e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9058 | 0.9058 | 0.9058 | 0.0 | 83.70 Neigh | 0.045137 | 0.045137 | 0.045137 | 0.0 | 4.17 Comm | 0.028812 | 0.028812 | 0.028812 | 0.0 | 2.66 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.09 Other | | 0.1013 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 406103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406103 -410.34024 -410.34024 -160.43188 73.517951 -26.328087 -528.48549 -410.34024 0 406200 -410.34162 -410.34162 4.0550747 4.6405699 4.8828713 2.641783 -410.34162 0 406300 -410.34162 -410.34162 -0.76172694 0.31259351 -1.3335348 -1.2642396 -410.34162 0 406400 -410.34162 -410.34162 -0.052476609 -0.10554217 -0.060230707 0.0083430472 -410.34162 0 406500 -410.34162 -410.34162 0.00073243839 0.029881615 -0.016171881 -0.011512418 -410.34162 0 406600 -410.34162 -410.34162 0.00042303808 0.00089895179 -0.00023926688 0.00060942932 -410.34162 0 406671 -410.34162 -410.34162 -3.8049049e-05 -2.2233455e-06 -3.4863464e-05 -7.7060338e-05 -410.34162 0 Loop time of 0.712495 on 1 procs for 568 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.340242882 -410.341622608 -410.341622608 Force two-norm initial, final = 0.478779 7.41488e-08 Force max component initial, final = 0.452234 6.59505e-08 Final line search alpha, max atom move = 1 6.59505e-08 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60658 | 0.60658 | 0.60658 | 0.0 | 85.13 Neigh | 0.018431 | 0.018431 | 0.018431 | 0.0 | 2.59 Comm | 0.030381 | 0.030381 | 0.030381 | 0.0 | 4.26 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.01 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.08 Other | | 0.05641 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406671 -410.36289 -410.36289 -97.624791 -13.689301 -19.19708 -259.98799 -410.36289 0 406700 -410.36322 -410.36322 -2.0019443 -3.3854692 -4.3002449 1.6798813 -410.36322 0 406800 -410.36324 -410.36324 -0.025803364 0.29169316 0.047239002 -0.41634226 -410.36324 0 406900 -410.36324 -410.36324 0.49648702 0.47744958 0.59270526 0.41930622 -410.36324 0 407000 -410.36324 -410.36324 0.0018863022 0.0075191289 -0.0053573844 0.0034971621 -410.36324 0 407024 -410.36324 -410.36324 4.4368098e-05 0.0047139861 0.0028532573 -0.0074341391 -410.36324 0 Loop time of 0.438752 on 1 procs for 353 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 = -410.36289413 -410.363238739 -410.363238739 Force two-norm initial, final = 0.234379 7.95839e-06 Force max component initial, final = 0.222446 6.36096e-06 Final line search alpha, max atom move = 1 6.36096e-06 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3615 | 0.3615 | 0.3615 | 0.0 | 82.39 Neigh | 0.024624 | 0.024624 | 0.024624 | 0.0 | 5.61 Comm | 0.013162 | 0.013162 | 0.013162 | 0.0 | 3.00 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.10 Other | | 0.03896 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 41 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407024 -410.35938 -410.35938 -17.862524 -100.00204 -0.87180207 47.286272 -410.35938 0 407100 -410.35943 -410.35943 -1.7038621 -4.6676649 0.76127495 -1.2051965 -410.35943 0 407200 -410.35943 -410.35943 -1.4065024 -0.82466752 -3.2067047 -0.18813505 -410.35943 0 407300 -410.35943 -410.35943 -0.52097576 -1.2735076 -0.087063696 -0.20235595 -410.35943 0 407400 -410.35943 -410.35943 -0.26886021 -0.38820344 -0.41897675 0.00059957399 -410.35943 0 407500 -410.35943 -410.35943 -0.27493109 -0.24981486 -0.41495811 -0.16002029 -410.35943 0 407600 -410.35943 -410.35943 -0.052310879 -0.071864643 -0.059787678 -0.025280314 -410.35943 0 407700 -410.35943 -410.35943 -0.0186714 -0.017338996 -0.020802712 -0.017872491 -410.35943 0 407800 -410.35943 -410.35943 3.6382781e-05 1.4535176e-05 1.9011649e-05 7.5601518e-05 -410.35943 0 407900 -410.35943 -410.35943 1.3759675e-08 -3.1624545e-08 6.6095175e-08 6.8083952e-09 -410.35943 0 407915 -410.35943 -410.35943 1.4318042e-11 4.8802084e-09 -2.6611281e-09 -2.1761261e-09 -410.35943 0 Loop time of 1.07826 on 1 procs for 891 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.359376918 -410.359434412 -410.359434412 Force two-norm initial, final = 0.0993543 1.05776e-11 Force max component initial, final = 0.0855554 4.17544e-12 Final line search alpha, max atom move = 1 4.17544e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95509 | 0.95509 | 0.95509 | 0.0 | 88.58 Neigh | 0.0038702 | 0.0038702 | 0.0038702 | 0.0 | 0.36 Comm | 0.024834 | 0.024834 | 0.024834 | 0.0 | 2.30 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.09 Other | | 0.09336 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 407915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407915 -410.33092 -410.33092 62.454731 -176.43421 25.643226 338.15518 -410.33092 0 408000 -410.33154 -410.33154 -1.1142285 -0.81901305 5.5199819 -8.0436544 -410.33154 0 408100 -410.33155 -410.33155 0.35328579 0.43261736 0.53441528 0.092824721 -410.33155 0 408200 -410.33155 -410.33155 0.028680498 0.0051246611 -0.029405617 0.11032245 -410.33155 0 408300 -410.33155 -410.33155 2.5054564e-05 2.8889922e-05 1.9324874e-05 2.6948895e-05 -410.33155 0 408400 -410.33155 -410.33155 6.0094089e-08 6.1297721e-08 8.8551382e-08 3.0433164e-08 -410.33155 0 408500 -410.33155 -410.33155 -3.5025679e-09 2.2136968e-10 -1.7832688e-09 -8.9458045e-09 -410.33155 0 408509 -410.33155 -410.33155 2.0603695e-09 1.6732125e-09 1.5359219e-09 2.9719741e-09 -410.33155 0 Loop time of 0.95419 on 1 procs for 594 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.330919972 -410.331550404 -410.331550404 Force two-norm initial, final = 0.342696 3.83499e-12 Force max component initial, final = 0.289301 2.54228e-12 Final line search alpha, max atom move = 1 2.54228e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74971 | 0.74971 | 0.74971 | 0.0 | 78.57 Neigh | 0.019013 | 0.019013 | 0.019013 | 0.0 | 1.99 Comm | 0.061815 | 0.061815 | 0.061815 | 0.0 | 6.48 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.07 Other | | 0.1229 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 408509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408509 -410.28262 -410.28262 127.45431 -235.4754 54.831456 563.00688 -410.28262 0 408600 -410.28422 -410.28422 4.0016163 3.8424952 3.9055081 4.2568456 -410.28422 0 408700 -410.28424 -410.28424 2.0198583 5.1831702 0.67474917 0.20165565 -410.28424 0 408800 -410.28424 -410.28424 0.99486013 -0.95346558 2.4403577 1.4976882 -410.28424 0 408900 -410.28424 -410.28424 -0.016781069 0.012514489 0.13064943 -0.19350713 -410.28424 0 409000 -410.28424 -410.28424 0.026090493 0.13945107 -0.25745697 0.19627737 -410.28424 0 409076 -410.28424 -410.28424 -0.0011565755 0.054454982 -0.043138426 -0.014786282 -410.28424 0 Loop time of 0.667455 on 1 procs for 567 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 = -410.282615782 -410.284238237 -410.284238237 Force two-norm initial, final = 0.55034 8.13202e-05 Force max component initial, final = 0.481691 4.66056e-05 Final line search alpha, max atom move = 1 4.66056e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55152 | 0.55152 | 0.55152 | 0.0 | 82.63 Neigh | 0.028102 | 0.028102 | 0.028102 | 0.0 | 4.21 Comm | 0.018714 | 0.018714 | 0.018714 | 0.0 | 2.80 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.09 Other | | 0.06842 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 409076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409076 -410.22136 -410.22136 171.75214 -270.36337 79.971883 705.64792 -410.22136 0 409100 -410.22366 -410.22366 61.600128 55.564085 63.891123 65.345174 -410.22366 0 409200 -410.22385 -410.22385 -3.9495922 -2.6506806 -6.7064607 -2.4916353 -410.22385 0 409300 -410.22385 -410.22385 0.29375075 0.18436516 0.36276836 0.33411872 -410.22385 0 409400 -410.22385 -410.22385 -0.10374212 0.10096755 -0.47248838 0.060294477 -410.22385 0 409500 -410.22385 -410.22385 -0.001838974 -0.00018307584 -0.0029082328 -0.0024256134 -410.22385 0 409600 -410.22385 -410.22385 -2.2126584e-06 -1.8591499e-06 -2.7666695e-06 -2.0121558e-06 -410.22385 0 409700 -410.22385 -410.22385 1.5061085e-10 -1.5555157e-10 1.8082384e-09 -1.2008543e-09 -410.22385 0 409752 -410.22385 -410.22385 7.1714433e-09 1.1536909e-08 2.7077845e-09 7.269636e-09 -410.22385 0 Loop time of 1.00264 on 1 procs for 676 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.221363552 -410.223849972 -410.223849972 Force two-norm initial, final = 0.683617 1.20658e-11 Force max component initial, final = 0.60379 9.8755e-12 Final line search alpha, max atom move = 1 9.8755e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77905 | 0.77905 | 0.77905 | 0.0 | 77.70 Neigh | 0.067138 | 0.067138 | 0.067138 | 0.0 | 6.70 Comm | 0.038326 | 0.038326 | 0.038326 | 0.0 | 3.82 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.07 Other | | 0.1173 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 409752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409752 -410.1777 -410.1777 195.81958 43.079389 -9.1096429 553.48899 -410.1777 0 409800 -410.17903 -410.17903 18.730123 5.5310829 13.068259 37.591028 -410.17903 0 409900 -410.17907 -410.17907 -1.0736702 -0.091134271 -1.0535841 -2.0762922 -410.17907 0 410000 -410.17907 -410.17907 -0.70182712 -0.1462017 -0.72830292 -1.2309768 -410.17907 0 410100 -410.17907 -410.17907 -1.6866896 -2.1921659 -0.35890778 -2.508995 -410.17907 0 410200 -410.17907 -410.17907 -0.39783101 -0.5956185 -0.39391607 -0.20395847 -410.17907 0 410300 -410.17907 -410.17907 -0.0066153589 -0.0076624615 -0.0053846488 -0.0067989665 -410.17907 0 410400 -410.17907 -410.17907 -0.00097180171 -0.00096939606 -0.00087357536 -0.0010724337 -410.17907 0 410500 -410.17907 -410.17907 -5.336084e-06 -4.0846216e-06 -5.1302957e-06 -6.7933346e-06 -410.17907 0 410600 -410.17907 -410.17907 1.5351022e-09 2.9940094e-08 5.0087081e-09 -3.0343495e-08 -410.17907 0 410614 -410.17907 -410.17907 1.1425003e-08 1.929142e-08 -1.0329291e-08 2.5312881e-08 -410.17907 0 Loop time of 1.03212 on 1 procs for 862 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.177695062 -410.179074291 -410.179074291 Force two-norm initial, final = 0.499682 2.91765e-11 Force max component initial, final = 0.473657 2.16602e-11 Final line search alpha, max atom move = 1 2.16602e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89042 | 0.89042 | 0.89042 | 0.0 | 86.27 Neigh | 0.026637 | 0.026637 | 0.026637 | 0.0 | 2.58 Comm | 0.039845 | 0.039845 | 0.039845 | 0.0 | 3.86 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.08 Other | | 0.07422 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410614 -410.10452 -410.10452 217.90268 -262.18454 68.220456 847.67211 -410.10452 0 410700 -410.10788 -410.10788 2.9771418 2.4997022 2.702955 3.7287681 -410.10788 0 410800 -410.10791 -410.10791 2.3521519 4.2310915 2.0933633 0.73200078 -410.10791 0 410900 -410.10791 -410.10791 0.062255619 -0.32104572 -0.25000797 0.75782055 -410.10791 0 411000 -410.10791 -410.10791 -0.0046086712 0.0068967969 -0.026203256 0.0054804457 -410.10791 0 411100 -410.10791 -410.10791 0.0038570596 0.020421104 0.017697231 -0.026547156 -410.10791 0 411200 -410.10791 -410.10791 0.0006445457 -0.00052453212 0.0013051549 0.0011530143 -410.10791 0 411300 -410.10791 -410.10791 2.3912961e-05 0.00013362311 1.8012671e-05 -7.9896893e-05 -410.10791 0 411400 -410.10791 -410.10791 2.2994671e-09 2.7745994e-09 3.7310405e-09 3.9276137e-10 -410.10791 0 411447 -410.10791 -410.10791 -7.1742585e-09 -1.7037638e-08 -2.2538194e-09 -2.2313178e-09 -410.10791 0 Loop time of 0.846641 on 1 procs for 833 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.104515637 -410.107912691 -410.107912691 Force two-norm initial, final = 0.801388 1.71189e-11 Force max component initial, final = 0.725518 1.45886e-11 Final line search alpha, max atom move = 1 1.45886e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72334 | 0.72334 | 0.72334 | 0.0 | 85.44 Neigh | 0.025873 | 0.025873 | 0.025873 | 0.0 | 3.06 Comm | 0.024681 | 0.024681 | 0.024681 | 0.0 | 2.92 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.10 Other | | 0.07172 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 411447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411447 -410.03493 -410.03493 235.70761 -228.19078 75.865598 859.44799 -410.03493 0 411500 -410.03817 -410.03817 -20.939854 -17.965861 -7.1154726 -37.738228 -410.03817 0 411600 -410.03826 -410.03826 4.6704873 9.277007 1.2339414 3.5005134 -410.03826 0 411700 -410.03826 -410.03826 1.2049101 1.0287104 -1.6959727 4.2819926 -410.03826 0 411800 -410.03826 -410.03826 0.37550861 -1.5886899 1.2341196 1.4810961 -410.03826 0 411900 -410.03826 -410.03826 -0.030071281 -0.092734713 0.028618063 -0.026097192 -410.03826 0 412000 -410.03826 -410.03826 -0.0027861215 -0.15722647 0.2080301 -0.059161992 -410.03826 0 412100 -410.03826 -410.03826 0.00092300089 0.0080322573 0.0054503459 -0.0107136 -410.03826 0 412200 -410.03826 -410.03826 0.0049182992 0.012811237 0.0030937478 -0.001150087 -410.03826 0 412300 -410.03826 -410.03826 6.6843982e-09 2.012343e-08 1.985403e-08 -1.9924265e-08 -410.03826 0 412379 -410.03826 -410.03826 -3.1485935e-08 -5.4162705e-08 -1.8981361e-08 -2.1313738e-08 -410.03826 0 Loop time of 0.927659 on 1 procs for 932 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.034927975 -410.038264818 -410.038264818 Force two-norm initial, final = 0.802532 5.38733e-11 Force max component initial, final = 0.735724 4.63843e-11 Final line search alpha, max atom move = 1 4.63843e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78806 | 0.78806 | 0.78806 | 0.0 | 84.95 Neigh | 0.03327 | 0.03327 | 0.03327 | 0.0 | 3.59 Comm | 0.026708 | 0.026708 | 0.026708 | 0.0 | 2.88 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.09 Other | | 0.07858 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412379 -409.97201 -409.97201 244.03445 -166.18892 75.576915 822.71537 -409.97201 0 412400 -409.97468 -409.97468 -5.453404 10.622804 -16.54481 -10.438205 -409.97468 0 412500 -409.97493 -409.97493 0.15549025 0.20127097 0.24478857 0.020411215 -409.97493 0 412600 -409.97494 -409.97494 -2.4615892 -1.7966389 -3.2900518 -2.2980768 -409.97494 0 412700 -409.97494 -409.97494 -0.96251429 -1.4766064 -1.7597192 0.34878278 -409.97494 0 412800 -409.97494 -409.97494 0.18772017 0.041250759 0.29518572 0.22672404 -409.97494 0 412900 -409.97494 -409.97494 0.0033304761 0.0063188686 0.0019454854 0.0017270742 -409.97494 0 413000 -409.97494 -409.97494 -8.6323362e-05 -8.7793927e-05 -0.00012095495 -5.0221213e-05 -409.97494 0 413100 -409.97494 -409.97494 -1.6997288e-06 2.8219213e-06 -6.0309594e-06 -1.8901484e-06 -409.97494 0 413164 -409.97494 -409.97494 5.6109369e-09 4.4949572e-09 5.6438062e-09 6.6940475e-09 -409.97494 0 Loop time of 0.778085 on 1 procs for 785 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.972012787 -409.974937462 -409.974937462 Force two-norm initial, final = 0.756597 9.63962e-12 Force max component initial, final = 0.704417 5.73077e-12 Final line search alpha, max atom move = 1 5.73077e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66413 | 0.66413 | 0.66413 | 0.0 | 85.35 Neigh | 0.024473 | 0.024473 | 0.024473 | 0.0 | 3.15 Comm | 0.022326 | 0.022326 | 0.022326 | 0.0 | 2.87 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.09 Other | | 0.0663 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 413164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413164 -409.91891 -409.91891 239.17944 -90.257068 69.656385 738.13902 -409.91891 0 413200 -409.92109 -409.92109 0.68869636 9.9747356 -13.425804 5.5171576 -409.92109 0 413300 -409.92119 -409.92119 1.782957 1.799749 4.5553192 -1.0061972 -409.92119 0 413400 -409.92119 -409.92119 0.033324484 -1.3090909 0.068397915 1.3406664 -409.92119 0 413500 -409.92119 -409.92119 0.220197 0.2122591 0.29864892 0.14968299 -409.92119 0 413600 -409.92119 -409.92119 -0.36610321 -0.50292488 -0.30001356 -0.29537118 -409.92119 0 413700 -409.92119 -409.92119 -0.050698208 0.025358032 -0.11458581 -0.062866842 -409.92119 0 413800 -409.92119 -409.92119 -0.0022241734 -0.00050636682 0.0052457051 -0.011411858 -409.92119 0 413900 -409.92119 -409.92119 0.015397757 0.015789064 0.015230209 0.015173998 -409.92119 0 414000 -409.92119 -409.92119 -3.5428319e-07 -3.9569856e-07 -2.0797621e-07 -4.5917481e-07 -409.92119 0 414100 -409.92119 -409.92119 -1.7699178e-08 4.7968893e-08 -5.8011926e-08 -4.3054502e-08 -409.92119 0 414192 -409.92119 -409.92119 -3.1420656e-09 -3.8977206e-09 2.5461975e-09 -8.0746738e-09 -409.92119 0 Loop time of 1.01804 on 1 procs for 1028 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.918909119 -409.921186454 -409.921186454 Force two-norm initial, final = 0.669672 8.887e-12 Force max component initial, final = 0.632132 6.91444e-12 Final line search alpha, max atom move = 1 6.91444e-12 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87752 | 0.87752 | 0.87752 | 0.0 | 86.20 Neigh | 0.023675 | 0.023675 | 0.023675 | 0.0 | 2.33 Comm | 0.028487 | 0.028487 | 0.028487 | 0.0 | 2.80 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.10 Other | | 0.08714 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4225 ave 4225 max 4225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 414192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414192 -409.87715 -409.87715 211.46985 -34.932847 56.941765 612.40063 -409.87715 0 414200 -409.87826 -409.87826 185.77307 26.488193 317.34786 213.48314 -409.87826 0 414300 -409.87867 -409.87867 3.1108029 5.7134599 -2.7231255 6.3420744 -409.87867 0 414400 -409.87867 -409.87867 -1.1084455 -1.2870558 -0.55044711 -1.4878335 -409.87867 0 414500 -409.87867 -409.87867 -0.73085765 -2.651896 0.56574733 -0.10642427 -409.87867 0 414600 -409.87868 -409.87868 -0.10381864 -0.8964138 0.024802361 0.56015551 -409.87868 0 414700 -409.87868 -409.87868 -0.03933553 -0.029526711 -0.043061173 -0.045418706 -409.87868 0 414725 -409.87868 -409.87868 0.0033738862 -0.0054422 0.0045382018 0.011025657 -409.87868 0 Loop time of 0.591895 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 = -409.877146275 -409.878675093 -409.878675093 Force two-norm initial, final = 0.551451 1.1541e-05 Force max component initial, final = 0.52456 9.44365e-06 Final line search alpha, max atom move = 1 9.44365e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49172 | 0.49172 | 0.49172 | 0.0 | 83.08 Neigh | 0.032141 | 0.032141 | 0.032141 | 0.0 | 5.43 Comm | 0.017263 | 0.017263 | 0.017263 | 0.0 | 2.92 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.10 Other | | 0.05004 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 414725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414725 -409.84714 -409.84714 159.3667 -20.961634 38.533801 460.52794 -409.84714 0 414800 -409.84797 -409.84797 5.0864183 -7.4321344 4.9902315 17.701158 -409.84797 0 414900 -409.84797 -409.84797 0.47765132 1.1910785 1.1526231 -0.91074769 -409.84797 0 415000 -409.84797 -409.84797 -0.0089663309 -0.10091611 0.075833814 -0.0018166944 -409.84797 0 415100 -409.84797 -409.84797 -1.2658085e-07 -1.0306147e-06 -1.1525194e-06 1.8033915e-06 -409.84797 0 415200 -409.84797 -409.84797 1.775359e-08 3.0962375e-08 -1.5333933e-08 3.7632327e-08 -409.84797 0 415221 -409.84797 -409.84797 -5.7409494e-09 -6.8543039e-09 -5.175522e-09 -5.1930223e-09 -409.84797 0 Loop time of 0.494758 on 1 procs for 496 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.847138798 -409.847971746 -409.847971746 Force two-norm initial, final = 0.41288 1.25187e-11 Force max component initial, final = 0.394543 5.87321e-12 Final line search alpha, max atom move = 1 5.87321e-12 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41747 | 0.41747 | 0.41747 | 0.0 | 84.38 Neigh | 0.021678 | 0.021678 | 0.021678 | 0.0 | 4.38 Comm | 0.014281 | 0.014281 | 0.014281 | 0.0 | 2.89 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.09 Other | | 0.04079 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 415221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415221 -409.82915 -409.82915 100.88334 -19.861365 21.339678 301.17171 -409.82915 0 415300 -409.82947 -409.82947 1.230372 1.7064988 0.69979308 1.2848241 -409.82947 0 415400 -409.82947 -409.82947 -2.1673701 -1.2168818 -3.903249 -1.3819795 -409.82947 0 415500 -409.82947 -409.82947 0.00073220197 0.004660264 -0.002062653 -0.00040100512 -409.82947 0 415600 -409.82947 -409.82947 4.9068191e-06 4.3683793e-06 4.6506153e-06 5.7014626e-06 -409.82947 0 415700 -409.82947 -409.82947 1.1074328e-07 2.3919833e-09 1.5369899e-07 1.7613886e-07 -409.82947 0 415800 -409.82947 -409.82947 5.876868e-08 8.662267e-08 -9.6304138e-09 9.9313784e-08 -409.82947 0 415867 -409.82947 -409.82947 -2.2993288e-09 1.839781e-09 -2.123842e-09 -6.6139254e-09 -409.82947 0 Loop time of 0.625624 on 1 procs for 646 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 = -409.829146612 -409.829472699 -409.829472699 Force two-norm initial, final = 0.2684 1.10611e-11 Force max component initial, final = 0.258056 5.66689e-12 Final line search alpha, max atom move = 1 5.66689e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54275 | 0.54275 | 0.54275 | 0.0 | 86.75 Neigh | 0.011661 | 0.011661 | 0.011661 | 0.0 | 1.86 Comm | 0.017353 | 0.017353 | 0.017353 | 0.0 | 2.77 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.10 Other | | 0.05316 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415867 -409.82367 -409.82367 54.767314 8.3941879 9.6242722 146.28348 -409.82367 0 415900 -409.82373 -409.82373 1.1598389 1.084061 3.0158125 -0.62035684 -409.82373 0 416000 -409.82373 -409.82373 0.49655215 0.34662134 -0.16090211 1.3039372 -409.82373 0 416100 -409.82373 -409.82373 0.11473483 0.012768606 0.01180869 0.3196272 -409.82373 0 416200 -409.82373 -409.82373 0.034484339 -0.023758089 0.043427046 0.083784061 -409.82373 0 416300 -409.82373 -409.82373 -0.00074435838 0.011703796 -0.015674695 0.0017378243 -409.82373 0 416344 -409.82373 -409.82373 -0.00022446536 -0.0033104021 0.0026457165 -8.7105177e-06 -409.82373 0 Loop time of 0.516313 on 1 procs for 477 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 = -409.8236697 -409.823730726 -409.823730726 Force two-norm initial, final = 0.128594 3.63908e-06 Force max component initial, final = 0.125353 2.83687e-06 Final line search alpha, max atom move = 1 2.83687e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44384 | 0.44384 | 0.44384 | 0.0 | 85.96 Neigh | 0.011201 | 0.011201 | 0.011201 | 0.0 | 2.17 Comm | 0.014545 | 0.014545 | 0.014545 | 0.0 | 2.82 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.09 Other | | 0.04613 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416344 -409.83081 -409.83081 12.94569 48.126683 -0.14756611 -9.1420459 -409.83081 0 416400 -409.83083 -409.83083 -0.7007878 -0.78941564 0.91879409 -2.2317418 -409.83083 0 416500 -409.83083 -409.83083 -0.64955439 0.052831008 -0.75426734 -1.2472268 -409.83083 0 416600 -409.83083 -409.83083 -0.30009133 0.10562316 0.02332455 -1.0292217 -409.83083 0 416700 -409.83083 -409.83083 -0.014684707 0.20075801 -0.28956864 0.044756503 -409.83083 0 416800 -409.83083 -409.83083 0.002793795 0.0011925566 0.0039146922 0.0032741363 -409.83083 0 416900 -409.83083 -409.83083 3.2387291e-07 8.3141514e-07 2.4303437e-07 -1.0283079e-07 -409.83083 0 416998 -409.83083 -409.83083 -3.0093547e-08 -9.1456481e-09 -2.8705916e-08 -5.2429079e-08 -409.83083 0 Loop time of 0.671273 on 1 procs for 654 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.830806005 -409.830833282 -409.830833282 Force two-norm initial, final = 0.0488144 6.64088e-11 Force max component initial, final = 0.0412424 4.49298e-11 Final line search alpha, max atom move = 1 4.49298e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59127 | 0.59127 | 0.59127 | 0.0 | 88.08 Neigh | 0.0019534 | 0.0019534 | 0.0019534 | 0.0 | 0.29 Comm | 0.018118 | 0.018118 | 0.018118 | 0.0 | 2.70 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.10 Other | | 0.05915 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4246 ave 4246 max 4246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416998 -409.84984 -409.84984 -44.861527 56.462901 -13.103809 -177.94367 -409.84984 0 417000 -409.84986 -409.84986 -32.059678 -58.049163 -48.657432 10.527561 -409.84986 0 417100 -409.85008 -409.85008 -0.4635666 -0.12560312 -1.3452461 0.080149415 -409.85008 0 417200 -409.85008 -409.85008 -1.9459664 -1.3660397 -2.3213444 -2.1505151 -409.85008 0 417300 -409.85008 -409.85008 -0.85728773 -0.72758833 -1.0250752 -0.8191997 -409.85008 0 417400 -409.85008 -409.85008 0.9520236 1.2928416 0.99388252 0.56934669 -409.85008 0 417500 -409.85008 -409.85008 -0.01409952 -0.024167431 0.0054131763 -0.023544306 -409.85008 0 417600 -409.85008 -409.85008 -0.00090351369 -0.00013855761 -0.0021050702 -0.00046691324 -409.85008 0 417700 -409.85008 -409.85008 -1.7139822e-05 -1.1588621e-05 -1.2568848e-05 -2.7261996e-05 -409.85008 0 417731 -409.85008 -409.85008 1.2755682e-06 -3.5919247e-06 -3.9778686e-06 1.1396498e-05 -409.85008 0 Loop time of 0.753681 on 1 procs for 733 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 = -409.849840633 -409.850078505 -409.850078505 Force two-norm initial, final = 0.173758 1.11849e-08 Force max component initial, final = 0.15249 9.76658e-09 Final line search alpha, max atom move = 1 9.76658e-09 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6514 | 0.6514 | 0.6514 | 0.0 | 86.43 Neigh | 0.015697 | 0.015697 | 0.015697 | 0.0 | 2.08 Comm | 0.021017 | 0.021017 | 0.021017 | 0.0 | 2.79 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.10 Other | | 0.06469 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 417731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417731 -409.88001 -409.88001 -117.53861 38.250696 -31.096111 -359.7704 -409.88001 0 417800 -409.88073 -409.88073 3.4256076 14.616625 -7.6280201 3.2882177 -409.88073 0 417900 -409.88073 -409.88073 -3.6451513 -0.28100079 -7.6488973 -3.0055559 -409.88073 0 418000 -409.88073 -409.88073 -2.8449203 -6.2832644 -1.0258358 -1.2256606 -409.88073 0 418100 -409.88073 -409.88073 -0.20171606 -0.13989334 0.023123823 -0.48837866 -409.88073 0 418200 -409.88073 -409.88073 -0.00070301459 -0.0021549822 0.025281545 -0.025235606 -409.88073 0 418300 -409.88073 -409.88073 9.9582561e-05 -0.00090166286 0.00028979428 0.00091061626 -409.88073 0 418400 -409.88073 -409.88073 -5.1397313e-06 2.1705927e-06 1.8139215e-07 -1.7771179e-05 -409.88073 0 418422 -409.88073 -409.88073 4.2415952e-06 4.864581e-06 1.3560786e-05 -5.7005819e-06 -409.88073 0 Loop time of 0.701613 on 1 procs for 691 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.88000854 -409.880732342 -409.880732342 Force two-norm initial, final = 0.330279 2.01547e-08 Force max component initial, final = 0.308294 1.16192e-08 Final line search alpha, max atom move = 1 1.16192e-08 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60677 | 0.60677 | 0.60677 | 0.0 | 86.48 Neigh | 0.015445 | 0.015445 | 0.015445 | 0.0 | 2.20 Comm | 0.019305 | 0.019305 | 0.019305 | 0.0 | 2.75 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.09 Other | | 0.05933 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 418422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418422 -409.9212 -409.9212 -180.48235 41.34256 -48.048627 -534.74098 -409.9212 0 418500 -409.92262 -409.92262 -4.1575833 -2.8008407 -9.2432227 -0.42868646 -409.92262 0 418600 -409.92264 -409.92264 0.67497771 0.35759281 -0.25632819 1.9236685 -409.92264 0 418700 -409.92264 -409.92264 0.18624898 0.43918853 -0.034199943 0.15375836 -409.92264 0 418800 -409.92264 -409.92264 0.050152601 0.093743894 0.024897461 0.031816447 -409.92264 0 418900 -409.92264 -409.92264 -0.00011388391 0.0014949986 -0.0012569971 -0.00057965328 -409.92264 0 419000 -409.92264 -409.92264 -6.2430986e-06 -9.1456825e-06 -5.1611974e-06 -4.4224158e-06 -409.92264 0 419100 -409.92264 -409.92264 -3.1462048e-07 -6.0181508e-07 -2.3338636e-07 -1.0865998e-07 -409.92264 0 419129 -409.92264 -409.92264 -4.4717657e-09 3.8895793e-09 -1.9162176e-09 -1.5388659e-08 -409.92264 0 Loop time of 0.719028 on 1 procs for 707 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.921202045 -409.922635137 -409.922635137 Force two-norm initial, final = 0.485445 1.68295e-11 Force max component initial, final = 0.458177 1.3186e-11 Final line search alpha, max atom move = 1 1.3186e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6142 | 0.6142 | 0.6142 | 0.0 | 85.42 Neigh | 0.023816 | 0.023816 | 0.023816 | 0.0 | 3.31 Comm | 0.02024 | 0.02024 | 0.02024 | 0.0 | 2.81 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.09 Other | | 0.05997 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 419129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419129 -409.97334 -409.97334 -217.8922 83.44114 -58.039894 -679.07784 -409.97334 0 419200 -409.97552 -409.97552 -16.87002 -19.839539 28.182113 -58.952634 -409.97552 0 419300 -409.97555 -409.97555 0.20183259 1.752328 -1.0834843 -0.063345934 -409.97555 0 419400 -409.97555 -409.97555 -0.31473206 0.43212848 -1.0407463 -0.33557841 -409.97555 0 419500 -409.97555 -409.97555 -0.22401533 -0.27427847 -0.26472371 -0.13304381 -409.97555 0 419600 -409.97555 -409.97555 0.00073680264 0.003309547 0.0078388939 -0.008938033 -409.97555 0 419700 -409.97555 -409.97555 9.4701838e-06 -1.3324001e-05 2.4047101e-05 1.7687451e-05 -409.97555 0 419800 -409.97555 -409.97555 3.6606128e-08 -5.5736817e-08 2.4037623e-08 1.4151758e-07 -409.97555 0 419845 -409.97555 -409.97555 3.4409851e-08 6.7610548e-08 4.2753253e-08 -7.1342471e-09 -409.97555 0 Loop time of 0.777675 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 = -409.973335001 -409.975546577 -409.975546577 Force two-norm initial, final = 0.616402 6.91849e-11 Force max component initial, final = 0.581749 5.79032e-11 Final line search alpha, max atom move = 1 5.79032e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6554 | 0.6554 | 0.6554 | 0.0 | 84.28 Neigh | 0.034458 | 0.034458 | 0.034458 | 0.0 | 4.43 Comm | 0.022113 | 0.022113 | 0.022113 | 0.0 | 2.84 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.09 Other | | 0.06487 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419845 -410.03517 -410.03517 -233.13244 140.45204 -61.826442 -778.02291 -410.03517 0 419900 -410.03797 -410.03797 -5.9762056 -19.573081 -14.639834 16.284298 -410.03797 0 420000 -410.03806 -410.03806 0.71946434 1.1439823 0.13498407 0.87942669 -410.03806 0 420100 -410.03806 -410.03806 0.39068181 0.39942048 0.76340133 0.0092235979 -410.03806 0 420200 -410.03806 -410.03806 0.16472312 0.14316298 0.17628879 0.17471759 -410.03806 0 420300 -410.03806 -410.03806 0.0013702861 0.0013086043 0.0015369234 0.0012653306 -410.03806 0 420400 -410.03806 -410.03806 3.0169944e-06 6.2183263e-05 -4.3918328e-05 -9.2139513e-06 -410.03806 0 420500 -410.03806 -410.03806 -3.2995665e-08 1.7861095e-07 -1.9651802e-07 -8.107993e-08 -410.03806 0 420540 -410.03806 -410.03806 -1.7447575e-09 -1.7507903e-09 -7.660589e-10 -2.7174233e-09 -410.03806 0 Loop time of 0.706347 on 1 procs for 695 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.035174774 -410.038059325 -410.038059325 Force two-norm initial, final = 0.710648 3.89018e-12 Force max component initial, final = 0.666377 2.32779e-12 Final line search alpha, max atom move = 1 2.32779e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59559 | 0.59559 | 0.59559 | 0.0 | 84.32 Neigh | 0.032124 | 0.032124 | 0.032124 | 0.0 | 4.55 Comm | 0.020193 | 0.020193 | 0.020193 | 0.0 | 2.86 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.03 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.09 Other | | 0.05762 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420540 -410.1038 -410.1038 -234.92769 185.03191 -62.029254 -827.78573 -410.1038 0 420600 -410.10704 -410.10704 -4.5412586 -0.93677947 -0.43846863 -12.248528 -410.10704 0 420700 -410.10711 -410.10711 -0.49671367 0.60108563 -2.0343221 -0.056904529 -410.10711 0 420800 -410.10711 -410.10711 0.029819539 0.58683249 -0.81555774 0.31818387 -410.10711 0 420900 -410.10711 -410.10711 -0.0022856059 -0.0021420488 -0.0037397858 -0.00097498306 -410.10711 0 421000 -410.10711 -410.10711 -2.8434882e-05 0.0002689008 -0.00018410431 -0.00017010114 -410.10711 0 421100 -410.10711 -410.10711 6.7320476e-07 2.6219208e-06 6.2029399e-06 -6.8052464e-06 -410.10711 0 421199 -410.10711 -410.10711 1.4425299e-08 1.6664702e-08 1.3948387e-08 1.2662809e-08 -410.10711 0 Loop time of 0.699811 on 1 procs for 659 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.103803233 -410.107114054 -410.107114054 Force two-norm initial, final = 0.761857 2.56083e-11 Force max component initial, final = 0.708847 1.42645e-11 Final line search alpha, max atom move = 1 1.42645e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59017 | 0.59017 | 0.59017 | 0.0 | 84.33 Neigh | 0.030585 | 0.030585 | 0.030585 | 0.0 | 4.37 Comm | 0.020139 | 0.020139 | 0.020139 | 0.0 | 2.88 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.09 Other | | 0.05814 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 421199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421199 -410.17468 -410.17468 -224.53335 212.71636 -57.954635 -828.36176 -410.17468 0 421200 -410.17486 -410.17486 257.76767 372.48083 264.01024 136.81194 -410.17486 0 421300 -410.17804 -410.17804 -15.85185 -2.2837189 -24.867203 -20.404627 -410.17804 0 421400 -410.17805 -410.17805 0.10708824 0.059328807 -0.67481122 0.93674714 -410.17805 0 421500 -410.17805 -410.17805 0.0042754737 0.12825676 0.034218748 -0.14964909 -410.17805 0 421600 -410.17805 -410.17805 0.029846785 -0.087210097 0.27448603 -0.097735582 -410.17805 0 421700 -410.17805 -410.17805 0.0014103858 0.001651589 0.0019620833 0.00061748506 -410.17805 0 421800 -410.17805 -410.17805 -9.7135429e-07 4.4751117e-05 -0.00010432327 5.6658094e-05 -410.17805 0 421900 -410.17805 -410.17805 -4.6107183e-07 1.2263028e-06 4.2522848e-06 -6.8618031e-06 -410.17805 0 422000 -410.17805 -410.17805 1.9684793e-08 2.1034096e-08 1.3500457e-08 2.4519828e-08 -410.17805 0 422054 -410.17805 -410.17805 -4.1023774e-09 -1.232525e-08 -2.881607e-09 2.899725e-09 -410.17805 0 Loop time of 0.871356 on 1 procs for 855 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.174678158 -410.178048367 -410.178048367 Force two-norm initial, final = 0.767637 1.30326e-11 Force max component initial, final = 0.70919 1.05475e-11 Final line search alpha, max atom move = 1 1.05475e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74948 | 0.74948 | 0.74948 | 0.0 | 86.01 Neigh | 0.022875 | 0.022875 | 0.022875 | 0.0 | 2.63 Comm | 0.024201 | 0.024201 | 0.024201 | 0.0 | 2.78 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.09 Other | | 0.07382 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 422054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422054 -410.24193 -410.24193 -202.45425 218.96178 -50.428502 -775.89603 -410.24193 0 422100 -410.24479 -410.24479 64.445573 12.743737 62.797864 117.79512 -410.24479 0 422200 -410.2449 -410.2449 -0.83050556 -0.72574832 1.4582575 -3.2240259 -410.2449 0 422300 -410.2449 -410.2449 0.39280093 -0.047697802 0.094590704 1.1315099 -410.2449 0 422400 -410.2449 -410.2449 -0.55444337 0.24194532 -0.42724656 -1.4780289 -410.2449 0 422500 -410.2449 -410.2449 -0.030607748 -0.013251775 0.0081715377 -0.086743007 -410.2449 0 422600 -410.2449 -410.2449 -1.6675881e-06 -8.3007191e-05 -7.8388537e-05 0.00015639296 -410.2449 0 422700 -410.2449 -410.2449 9.5560869e-07 -3.2500168e-07 3.3448136e-06 -1.5298586e-07 -410.2449 0 422800 -410.2449 -410.2449 2.0584376e-08 5.162315e-09 3.1621996e-08 2.4968818e-08 -410.2449 0 422846 -410.2449 -410.2449 -9.8617665e-08 -1.1359815e-07 -1.2824442e-07 -5.4010431e-08 -410.2449 0 Loop time of 0.818452 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 = -410.241927233 -410.244901569 -410.244901569 Force two-norm initial, final = 0.722638 1.54193e-10 Force max component initial, final = 0.664142 1.09758e-10 Final line search alpha, max atom move = 1 1.09758e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69377 | 0.69377 | 0.69377 | 0.0 | 84.77 Neigh | 0.032922 | 0.032922 | 0.032922 | 0.0 | 4.02 Comm | 0.023197 | 0.023197 | 0.023197 | 0.0 | 2.83 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.09 Other | | 0.06765 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 422846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422846 -410.29874 -410.29874 -167.19538 197.13934 -41.536384 -657.18909 -410.29874 0 422900 -410.3008 -410.3008 2.8597025 -3.2100417 4.8843147 6.9048344 -410.3008 0 423000 -410.30085 -410.30085 -0.42235466 -0.53680809 -0.54679703 -0.18345886 -410.30085 0 423100 -410.30085 -410.30085 -0.19819377 -0.11802166 -0.31054542 -0.16601421 -410.30085 0 423200 -410.30085 -410.30085 -1.4178751e-07 2.4056563e-06 -5.3327004e-06 2.5016816e-06 -410.30085 0 423300 -410.30085 -410.30085 -3.774272e-07 -3.1961693e-07 -5.5604968e-07 -2.56615e-07 -410.30085 0 423357 -410.30085 -410.30085 2.4373379e-09 4.3933946e-09 9.3503207e-10 1.983587e-09 -410.30085 0 Loop time of 0.539514 on 1 procs for 511 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.298735475 -410.300851412 -410.300851412 Force two-norm initial, final = 0.613899 6.01193e-12 Force max component initial, final = 0.562434 3.75852e-12 Final line search alpha, max atom move = 1 3.75852e-12 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45751 | 0.45751 | 0.45751 | 0.0 | 84.80 Neigh | 0.020839 | 0.020839 | 0.020839 | 0.0 | 3.86 Comm | 0.015705 | 0.015705 | 0.015705 | 0.0 | 2.91 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.10 Other | | 0.04483 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423357 -410.33808 -410.33808 -116.55557 144.40974 -33.555397 -460.52104 -410.33808 0 423400 -410.33906 -410.33906 -15.261278 -47.063579 -12.497797 13.777543 -410.33906 0 423500 -410.3391 -410.3391 5.9036297 9.9561652 3.7648031 3.9899208 -410.3391 0 423600 -410.3391 -410.3391 0.39012678 -0.0012178995 1.230049 -0.058450806 -410.3391 0 423700 -410.3391 -410.3391 0.20636079 0.058516094 0.2977624 0.26280388 -410.3391 0 423800 -410.3391 -410.3391 0.0092398539 -0.044599342 0.073675801 -0.0013568976 -410.3391 0 423866 -410.3391 -410.3391 -0.00053764501 0.0032455085 -0.00054487103 -0.0043135725 -410.3391 0 Loop time of 0.502179 on 1 procs for 509 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.338081627 -410.339100822 -410.339100822 Force two-norm initial, final = 0.431175 4.67756e-06 Force max component initial, final = 0.394066 3.69163e-06 Final line search alpha, max atom move = 1 3.69163e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43613 | 0.43613 | 0.43613 | 0.0 | 86.85 Neigh | 0.010044 | 0.010044 | 0.010044 | 0.0 | 2.00 Comm | 0.013828 | 0.013828 | 0.013828 | 0.0 | 2.75 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.09 Other | | 0.04163 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423866 -410.35419 -410.35419 -50.560292 66.623716 -25.777109 -192.52748 -410.35419 0 423900 -410.35436 -410.35436 -1.0744625 -12.183768 6.5952195 2.3651612 -410.35436 0 424000 -410.35437 -410.35437 3.3619945 2.91122 4.9801925 2.1945709 -410.35437 0 424100 -410.35437 -410.35437 0.063876504 0.056592994 0.068427663 0.066608857 -410.35437 0 424200 -410.35437 -410.35437 0.0014993145 0.0025815211 0.0015833584 0.00033306409 -410.35437 0 424300 -410.35437 -410.35437 3.1615027e-05 8.4723936e-05 -1.0945793e-05 2.1066938e-05 -410.35437 0 424400 -410.35437 -410.35437 -2.7564283e-09 2.9781028e-09 -6.9126972e-09 -4.3346904e-09 -410.35437 0 424410 -410.35437 -410.35437 -1.5279223e-08 -3.5673163e-09 -8.7923637e-09 -3.3477989e-08 -410.35437 0 Loop time of 0.541958 on 1 procs for 544 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.354186397 -410.354373807 -410.354373807 Force two-norm initial, final = 0.182764 3.0469e-11 Force max component initial, final = 0.164729 2.86459e-11 Final line search alpha, max atom move = 1 2.86459e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46975 | 0.46975 | 0.46975 | 0.0 | 86.68 Neigh | 0.012093 | 0.012093 | 0.012093 | 0.0 | 2.23 Comm | 0.014728 | 0.014728 | 0.014728 | 0.0 | 2.72 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.03 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.10 Other | | 0.04468 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424410 -410.34435 -410.34435 24.942789 -23.61881 -15.405218 113.85239 -410.34435 0 424500 -410.34447 -410.34447 0.24981309 -2.3378275 2.4741434 0.61312336 -410.34447 0 424600 -410.34447 -410.34447 -0.1625097 -0.13021954 -0.16625308 -0.19105649 -410.34447 0 424700 -410.34447 -410.34447 0.007273508 0.022156148 -0.0011337961 0.00079817183 -410.34447 0 424800 -410.34447 -410.34447 1.1705042e-06 2.2527137e-06 6.0986222e-07 6.4893678e-07 -410.34447 0 424900 -410.34447 -410.34447 -3.1710915e-07 -3.5805661e-07 -4.8573061e-07 -1.0754022e-07 -410.34447 0 425000 -410.34447 -410.34447 1.3417976e-09 3.088069e-09 -2.5850693e-10 1.1958307e-09 -410.34447 0 425020 -410.34447 -410.34447 3.263386e-09 2.1929497e-11 8.6854597e-09 1.0827689e-09 -410.34447 0 Loop time of 0.617282 on 1 procs for 610 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.344346515 -410.344471428 -410.344471428 Force two-norm initial, final = 0.110716 8.48275e-12 Force max component initial, final = 0.0974095 7.43127e-12 Final line search alpha, max atom move = 1 7.43127e-12 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53824 | 0.53824 | 0.53824 | 0.0 | 87.20 Neigh | 0.0093348 | 0.0093348 | 0.0093348 | 0.0 | 1.51 Comm | 0.017104 | 0.017104 | 0.017104 | 0.0 | 2.77 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.09 Other | | 0.0519 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 425020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425020 -410.31003 -410.31003 96.505833 -114.33355 -1.9067486 405.7578 -410.31003 0 425100 -410.31092 -410.31092 1.6024659 -12.702974 22.937899 -5.4275266 -410.31092 0 425200 -410.31093 -410.31093 -2.3177298 1.7138411 -1.7521824 -6.914848 -410.31093 0 425300 -410.31093 -410.31093 -0.070614681 -0.078485594 -0.081615603 -0.051742846 -410.31093 0 425400 -410.31093 -410.31093 0.0012190498 -0.021798951 0.06833825 -0.04288215 -410.31093 0 425500 -410.31093 -410.31093 3.3454377e-06 -6.2538615e-06 2.6695756e-05 -1.0405581e-05 -410.31093 0 425600 -410.31093 -410.31093 -4.6642681e-10 9.2398383e-08 -1.5454539e-08 -7.8343124e-08 -410.31093 0 425689 -410.31093 -410.31093 3.6966576e-09 6.3086807e-09 3.8018473e-10 4.4011073e-09 -410.31093 0 Loop time of 0.721063 on 1 procs for 669 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 = -410.310031543 -410.310925173 -410.310925173 Force two-norm initial, final = 0.381159 7.6067e-12 Force max component initial, final = 0.347164 5.39885e-12 Final line search alpha, max atom move = 1 5.39885e-12 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6077 | 0.6077 | 0.6077 | 0.0 | 84.28 Neigh | 0.031602 | 0.031602 | 0.031602 | 0.0 | 4.38 Comm | 0.020536 | 0.020536 | 0.020536 | 0.0 | 2.85 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.09 Other | | 0.06046 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 425689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425689 -410.25625 -410.25625 151.85464 -193.23007 14.518215 634.27577 -410.25625 0 425700 -410.25795 -410.25795 -50.691057 -74.500651 -41.961532 -35.610987 -410.25795 0 425800 -410.25828 -410.25828 -2.6490399 -7.1653544 -6.2699601 5.4881947 -410.25828 0 425900 -410.25828 -410.25828 0.069498637 0.12850293 0.2270231 -0.14703012 -410.25828 0 426000 -410.25828 -410.25828 -0.058444108 -0.051310418 -0.072371193 -0.051650713 -410.25828 0 426100 -410.25828 -410.25828 -4.3200587e-05 0.0060813263 -0.0051680207 -0.0010429074 -410.25828 0 426102 -410.25828 -410.25828 -0.0027653963 -0.0031058337 -0.0030033846 -0.0021869705 -410.25828 0 Loop time of 0.424651 on 1 procs for 413 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.256247449 -410.258279125 -410.258279125 Force two-norm initial, final = 0.59783 4.21482e-06 Force max component initial, final = 0.542725 2.65843e-06 Final line search alpha, max atom move = 1 2.65843e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35395 | 0.35395 | 0.35395 | 0.0 | 83.35 Neigh | 0.023998 | 0.023998 | 0.023998 | 0.0 | 5.65 Comm | 0.012284 | 0.012284 | 0.012284 | 0.0 | 2.89 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.09 Other | | 0.03394 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426102 -410.18965 -410.18965 189.31055 -246.17059 33.218404 780.88382 -410.18965 0 426200 -410.19263 -410.19263 -3.1401756 -37.599143 12.455174 15.723442 -410.19263 0 426300 -410.19264 -410.19264 -1.1126981 -4.1238462 0.95886272 -0.17311087 -410.19264 0 426400 -410.19264 -410.19264 0.12893267 0.27027044 0.27905503 -0.16252745 -410.19264 0 426500 -410.19264 -410.19264 0.038996685 0.24518843 0.013662783 -0.14186116 -410.19264 0 426600 -410.19264 -410.19264 0.0069330689 0.010458813 0.02215785 -0.011817456 -410.19264 0 426700 -410.19264 -410.19264 0.017668007 0.029567646 0.0050574787 0.018378895 -410.19264 0 426800 -410.19264 -410.19264 0.0013197824 0.0031231501 -0.0003094457 0.0011456429 -410.19264 0 426900 -410.19264 -410.19264 -2.0000972e-08 -2.3232968e-08 4.2525402e-08 -7.929535e-08 -410.19264 0 426971 -410.19264 -410.19264 2.0068981e-09 2.5303517e-10 3.5748647e-09 2.1927945e-09 -410.19264 0 Loop time of 0.892953 on 1 procs for 869 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.189645954 -410.192636833 -410.192636833 Force two-norm initial, final = 0.738527 4.69329e-12 Force max component initial, final = 0.668251 3.05954e-12 Final line search alpha, max atom move = 1 3.05954e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76565 | 0.76565 | 0.76565 | 0.0 | 85.74 Neigh | 0.026094 | 0.026094 | 0.026094 | 0.0 | 2.92 Comm | 0.025077 | 0.025077 | 0.025077 | 0.0 | 2.81 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.10 Other | | 0.07506 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 426971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426971 -410.11695 -410.11695 215.86843 -262.43143 50.626654 859.41008 -410.11695 0 427000 -410.12025 -410.12025 46.967024 257.44543 -159.54174 42.99738 -410.12025 0 427100 -410.12047 -410.12047 0.10056578 1.848598 -0.38252802 -1.1643726 -410.12047 0 427200 -410.12047 -410.12047 -0.1428319 -0.11137757 -0.19982204 -0.11729609 -410.12047 0 427300 -410.12047 -410.12047 -0.1279708 -0.12887168 0.015570081 -0.27061079 -410.12047 0 427400 -410.12047 -410.12047 0.0041271652 -0.0012256076 0.0032165314 0.010390572 -410.12047 0 427500 -410.12047 -410.12047 0.00031875356 0.00094400708 1.5659262e-05 -3.4056622e-06 -410.12047 0 427600 -410.12047 -410.12047 2.1126093e-06 1.9394241e-06 8.1607181e-07 3.582332e-06 -410.12047 0 427700 -410.12047 -410.12047 4.4813919e-08 3.3970385e-07 6.892247e-08 -2.7418456e-07 -410.12047 0 427800 -410.12047 -410.12047 -1.1162414e-09 4.8979482e-09 1.1809067e-08 -2.005574e-08 -410.12047 0 427842 -410.12047 -410.12047 -3.5396754e-09 1.1320154e-09 -7.6651827e-09 -4.0858588e-09 -410.12047 0 Loop time of 0.898336 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 = -410.116950076 -410.120468193 -410.120468193 Force two-norm initial, final = 0.810937 8.18981e-12 Force max component initial, final = 0.735559 6.56132e-12 Final line search alpha, max atom move = 1 6.56132e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7671 | 0.7671 | 0.7671 | 0.0 | 85.39 Neigh | 0.030078 | 0.030078 | 0.030078 | 0.0 | 3.35 Comm | 0.025114 | 0.025114 | 0.025114 | 0.0 | 2.80 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.10 Other | | 0.07501 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 427842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427842 -410.04432 -410.04432 236.26121 -241.34928 62.560221 887.57268 -410.04432 0 427900 -410.04786 -410.04786 -15.917371 -4.363549 -39.230521 -4.1580439 -410.04786 0 428000 -410.04792 -410.04792 0.45758117 0.14142702 4.4721986 -3.2408821 -410.04792 0 428100 -410.04792 -410.04792 0.095391221 -0.029174924 -0.11731015 0.43265874 -410.04792 0 428200 -410.04792 -410.04792 0.0023519609 0.00079980533 0.011437967 -0.00518189 -410.04792 0 428300 -410.04792 -410.04792 0.00024639611 0.0017970652 0.00097615259 -0.0020340295 -410.04792 0 428400 -410.04792 -410.04792 7.8158866e-06 4.3133201e-05 3.0700412e-05 -5.0385952e-05 -410.04792 0 428500 -410.04792 -410.04792 7.0644642e-07 -1.1001258e-06 3.883617e-06 -6.6415192e-07 -410.04792 0 428600 -410.04792 -410.04792 -3.2963635e-07 -4.884807e-07 -3.2061766e-07 -1.798107e-07 -410.04792 0 428674 -410.04792 -410.04792 -2.2426328e-08 -1.5787632e-08 6.1323126e-09 -5.7623664e-08 -410.04792 0 Loop time of 0.876869 on 1 procs for 832 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.044321205 -410.047920419 -410.047920419 Force two-norm initial, final = 0.829665 5.17205e-11 Force max component initial, final = 0.759793 4.9319e-11 Final line search alpha, max atom move = 1 4.9319e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74594 | 0.74594 | 0.74594 | 0.0 | 85.07 Neigh | 0.031608 | 0.031608 | 0.031608 | 0.0 | 3.60 Comm | 0.025455 | 0.025455 | 0.025455 | 0.0 | 2.90 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.09 Other | | 0.07291 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 428674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428674 -409.97697 -409.97697 247.84179 -191.02956 66.719734 867.83519 -409.97697 0 428700 -409.98001 -409.98001 -10.157679 -2.3650283 101.19969 -129.3077 -409.98001 0 428800 -409.98026 -409.98026 -1.796161 -0.41463557 -2.0023475 -2.9715001 -409.98026 0 428900 -409.98026 -409.98026 -2.0903298 -3.0254067 -3.2231626 -0.022420026 -409.98026 0 429000 -409.98026 -409.98026 -0.53551451 -1.1646207 -0.54857777 0.10665499 -409.98026 0 429100 -409.98026 -409.98026 0.00039132361 0.0029066064 0.0030622514 -0.0047948869 -409.98026 0 429200 -409.98026 -409.98026 2.0321784e-05 -5.0416093e-05 3.1014614e-05 8.0366831e-05 -409.98026 0 429300 -409.98026 -409.98026 1.8513569e-07 1.2725149e-07 1.1598586e-06 -7.3170299e-07 -409.98026 0 429400 -409.98026 -409.98026 -6.5367424e-09 4.0305277e-09 1.1952786e-08 -3.5593541e-08 -409.98026 0 429476 -409.98026 -409.98026 1.3213811e-09 -8.2001364e-09 7.6182976e-10 1.140245e-08 -409.98026 0 Loop time of 0.825255 on 1 procs for 802 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.976974897 -409.980262345 -409.980262345 Force two-norm initial, final = 0.800525 1.33839e-11 Force max component initial, final = 0.743041 9.76135e-12 Final line search alpha, max atom move = 1 9.76135e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70461 | 0.70461 | 0.70461 | 0.0 | 85.38 Neigh | 0.027874 | 0.027874 | 0.027874 | 0.0 | 3.38 Comm | 0.023174 | 0.023174 | 0.023174 | 0.0 | 2.81 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.09 Other | | 0.06868 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 429476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429476 -409.91864 -409.91864 247.53126 -120.55235 64.0272 799.11893 -409.91864 0 429500 -409.92112 -409.92112 -9.1198266 -99.425689 68.832713 3.2334956 -409.92112 0 429600 -409.92133 -409.92133 -2.2227594 -2.3474666 -1.8055717 -2.51524 -409.92133 0 429700 -409.92133 -409.92133 -0.3640999 -0.14539486 -0.074808952 -0.87209589 -409.92133 0 429800 -409.92133 -409.92133 -0.55231329 -0.13907898 -0.75856818 -0.75929272 -409.92133 0 429900 -409.92133 -409.92133 -0.0037481706 -0.016725498 0.00034535515 0.0051356315 -409.92133 0 430000 -409.92133 -409.92133 -1.9325735e-05 1.4233627e-05 2.1152622e-05 -9.3363454e-05 -409.92133 0 430100 -409.92133 -409.92133 -3.3109489e-09 -1.8009819e-08 8.4736595e-10 7.2296067e-09 -409.92133 0 430200 -409.92133 -409.92133 -9.8542077e-09 -5.2517846e-08 1.3420983e-08 9.53424e-09 -409.92133 0 430214 -409.92133 -409.92133 -2.8614283e-09 -1.0682383e-08 -2.0886037e-09 4.1867016e-09 -409.92133 0 Loop time of 0.779715 on 1 procs for 738 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.918642158 -409.921327779 -409.921327779 Force two-norm initial, final = 0.727176 1.15821e-11 Force max component initial, final = 0.684349 9.15119e-12 Final line search alpha, max atom move = 1 9.15119e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65642 | 0.65642 | 0.65642 | 0.0 | 84.19 Neigh | 0.035174 | 0.035174 | 0.035174 | 0.0 | 4.51 Comm | 0.022429 | 0.022429 | 0.022429 | 0.0 | 2.88 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.09 Other | | 0.06481 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4225 ave 4225 max 4225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 73 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430214 -409.87135 -409.87135 228.12263 -56.176515 55.218839 685.32557 -409.87135 0 430300 -409.87327 -409.87327 2.8504164 -5.977209 7.6023655 6.9260926 -409.87327 0 430400 -409.87328 -409.87328 0.43682665 0.52865463 0.46090611 0.32091921 -409.87328 0 430500 -409.87328 -409.87328 0.11631136 0.18637017 0.036919133 0.12564479 -409.87328 0 430600 -409.87328 -409.87328 0.014925004 -0.032792125 0.18724282 -0.10967569 -409.87328 0 430700 -409.87328 -409.87328 0.00017203723 0.0012633188 -0.0015844758 0.00083726873 -409.87328 0 430800 -409.87328 -409.87328 2.2081705e-05 3.815341e-05 0.0001152659 -8.7174199e-05 -409.87328 0 430900 -409.87328 -409.87328 2.7723699e-07 1.2935037e-07 4.4577143e-08 6.5778347e-07 -409.87328 0 431000 -409.87328 -409.87328 2.3268582e-08 3.4859926e-08 2.1314933e-08 1.3630886e-08 -409.87328 0 431032 -409.87328 -409.87328 1.0000462e-08 4.4269914e-09 1.4068796e-08 1.1505599e-08 -409.87328 0 Loop time of 0.850289 on 1 procs for 818 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.871353933 -409.873279995 -409.873279995 Force two-norm initial, final = 0.617921 1.6479e-11 Force max component initial, final = 0.587024 1.20533e-11 Final line search alpha, max atom move = 1 1.20533e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7295 | 0.7295 | 0.7295 | 0.0 | 85.79 Neigh | 0.024124 | 0.024124 | 0.024124 | 0.0 | 2.84 Comm | 0.023861 | 0.023861 | 0.023861 | 0.0 | 2.81 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.10 Other | | 0.07183 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431032 -409.83574 -409.83574 184.02298 -26.957664 39.894346 539.13226 -409.83574 0 431100 -409.83688 -409.83688 0.12032386 8.9567116 -6.3927858 -2.2029542 -409.83688 0 431200 -409.8369 -409.8369 2.8856643 2.3701031 0.048302483 6.2385874 -409.8369 0 431300 -409.8369 -409.8369 0.73148567 1.5158663 0.78690048 -0.10830977 -409.8369 0 431400 -409.8369 -409.8369 0.67433426 0.68323379 0.54090845 0.79886054 -409.8369 0 431500 -409.8369 -409.8369 -0.024101607 -0.019409764 -0.037929015 -0.01496604 -409.8369 0 431600 -409.8369 -409.8369 -0.0011595073 -0.0012376771 -0.0013582923 -0.00088255256 -409.8369 0 431648 -409.8369 -409.8369 -1.5838004e-06 -8.6019159e-05 -0.00024583448 0.00032710224 -409.8369 0 Loop time of 0.61922 on 1 procs for 616 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.835737686 -409.836899061 -409.836899061 Force two-norm initial, final = 0.483833 4.25583e-07 Force max component initial, final = 0.461893 2.80226e-07 Final line search alpha, max atom move = 1 2.80226e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53691 | 0.53691 | 0.53691 | 0.0 | 86.71 Neigh | 0.012012 | 0.012012 | 0.012012 | 0.0 | 1.94 Comm | 0.01697 | 0.01697 | 0.01697 | 0.0 | 2.74 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.09 Other | | 0.05264 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431648 -409.81193 -409.81193 125.2549 -26.187501 23.150358 378.80185 -409.81193 0 431700 -409.81247 -409.81247 -12.612231 -4.3313113 9.2970452 -42.802426 -409.81247 0 431800 -409.81247 -409.81247 -0.77482675 -1.3096787 1.5144192 -2.5292207 -409.81247 0 431900 -409.81247 -409.81247 -0.46655934 -0.33118058 -0.16456359 -0.90393385 -409.81247 0 432000 -409.81247 -409.81247 -0.012358633 -0.065575081 -0.059833319 0.088332501 -409.81247 0 432100 -409.81247 -409.81247 0.001301342 0.0039666271 0.0029123465 -0.0029749476 -409.81247 0 432190 -409.81247 -409.81247 0.00054127933 3.2701804e-05 0.00072909497 0.00086204122 -409.81247 0 Loop time of 0.569414 on 1 procs for 542 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.811931889 -409.812474844 -409.812474844 Force two-norm initial, final = 0.33861 3.72681e-06 Force max component initial, final = 0.324585 8.4066e-07 Final line search alpha, max atom move = 1 8.4066e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48802 | 0.48802 | 0.48802 | 0.0 | 85.71 Neigh | 0.016346 | 0.016346 | 0.016346 | 0.0 | 2.87 Comm | 0.015952 | 0.015952 | 0.015952 | 0.0 | 2.80 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.10 Other | | 0.04843 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 432190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432190 -409.80042 -409.80042 73.365407 -11.15326 11.603259 219.64622 -409.80042 0 432200 -409.80054 -409.80054 2.1298102 -10.752459 56.175292 -39.033402 -409.80054 0 432300 -409.80058 -409.80058 -0.083719414 -0.3573006 -0.032728388 0.13887075 -409.80058 0 432400 -409.80058 -409.80058 0.087894808 -0.43666378 0.22556116 0.47478705 -409.80058 0 432500 -409.80058 -409.80058 0.057763705 0.18382871 -0.051102471 0.040564878 -409.80058 0 432600 -409.80058 -409.80058 0.01467543 -0.0073615559 0.034810293 0.016577551 -409.80058 0 432700 -409.80058 -409.80058 1.1994719e-06 3.3070991e-05 2.2385806e-05 -5.1858381e-05 -409.80058 0 432800 -409.80058 -409.80058 -1.8823319e-07 -3.9792431e-07 -2.4052068e-07 7.3745413e-08 -409.80058 0 432846 -409.80058 -409.80058 4.5574866e-08 6.6931216e-08 -1.1636048e-09 7.0956987e-08 -409.80058 0 Loop time of 0.698441 on 1 procs for 656 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.800420522 -409.80057935 -409.80057935 Force two-norm initial, final = 0.19436 8.67455e-11 Force max component initial, final = 0.18823 6.08064e-11 Final line search alpha, max atom move = 1 6.08064e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60423 | 0.60423 | 0.60423 | 0.0 | 86.51 Neigh | 0.012096 | 0.012096 | 0.012096 | 0.0 | 1.73 Comm | 0.01948 | 0.01948 | 0.01948 | 0.0 | 2.79 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.10 Other | | 0.06181 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4246 ave 4246 max 4246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432846 -409.80168 -409.80168 33.192607 30.479582 4.6042068 64.494031 -409.80168 0 432900 -409.8017 -409.8017 -8.9307655 -10.874264 -8.267016 -7.6510167 -409.8017 0 433000 -409.8017 -409.8017 0.0079669869 0.211222 -0.36096926 0.17364822 -409.8017 0 433100 -409.8017 -409.8017 0.0070541894 -0.18595243 0.30555608 -0.09844108 -409.8017 0 433200 -409.8017 -409.8017 -0.016689374 -0.017929149 -0.012463221 -0.019675752 -409.8017 0 433300 -409.8017 -409.8017 0.00018020318 0.00013992136 0.00021702275 0.00018366545 -409.8017 0 433400 -409.8017 -409.8017 4.669238e-07 3.7761265e-06 -2.9368765e-06 5.6152145e-07 -409.8017 0 433415 -409.8017 -409.8017 -4.0429159e-07 -4.194575e-07 -3.1973881e-07 -4.7367846e-07 -409.8017 0 Loop time of 0.561081 on 1 procs for 569 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.801681606 -409.801696273 -409.801696273 Force two-norm initial, final = 0.0626905 7.88162e-10 Force max component initial, final = 0.0552729 4.05953e-10 Final line search alpha, max atom move = 1 4.05953e-10 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49238 | 0.49238 | 0.49238 | 0.0 | 87.76 Neigh | 0.0041711 | 0.0041711 | 0.0041711 | 0.0 | 0.74 Comm | 0.015307 | 0.015307 | 0.015307 | 0.0 | 2.73 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.10 Other | | 0.04857 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433415 -409.81534 -409.81534 -13.824542 59.796476 -3.3867405 -97.883361 -409.81534 0 433500 -409.81545 -409.81545 4.4665464 4.1990013 7.6796218 1.5210161 -409.81545 0 433600 -409.81545 -409.81545 -0.5854171 -0.95593224 0.64948075 -1.4497998 -409.81545 0 433700 -409.81545 -409.81545 -1.1474834 -0.40914759 -0.73084566 -2.3024568 -409.81545 0 433800 -409.81545 -409.81545 -0.00063824826 0.017543338 -0.017121863 -0.0023362197 -409.81545 0 433900 -409.81545 -409.81545 -0.0038559229 -0.0056123187 -0.0056204645 -0.00033498546 -409.81545 0 434000 -409.81545 -409.81545 -1.2130467e-05 -1.4390314e-05 -1.9829106e-05 -2.17198e-06 -409.81545 0 434100 -409.81545 -409.81545 -1.1412005e-08 -5.2005035e-08 -1.2209028e-07 1.398593e-07 -409.81545 0 434200 -409.81545 -409.81545 2.9934534e-10 -4.314677e-08 -7.5025441e-09 5.154735e-08 -409.81545 0 434244 -409.81545 -409.81545 -1.5961168e-08 -1.6741117e-08 -2.9487485e-08 -1.654902e-09 -409.81545 0 Loop time of 0.874596 on 1 procs for 829 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.81534416 -409.815448154 -409.815448154 Force two-norm initial, final = 0.108488 2.92689e-11 Force max component initial, final = 0.0838904 2.52719e-11 Final line search alpha, max atom move = 1 2.52719e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75792 | 0.75792 | 0.75792 | 0.0 | 86.66 Neigh | 0.01498 | 0.01498 | 0.01498 | 0.0 | 1.71 Comm | 0.024311 | 0.024311 | 0.024311 | 0.0 | 2.78 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.10 Other | | 0.0764 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 434244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434244 -409.84042 -409.84042 -80.453546 51.751479 -16.908605 -276.20351 -409.84042 0 434300 -409.84087 -409.84087 -1.8718035 1.2205546 -3.2318237 -3.6041413 -409.84087 0 434400 -409.84088 -409.84088 -0.94665221 -3.7826655 0.097899949 0.84480893 -409.84088 0 434500 -409.84088 -409.84088 -0.040265555 -0.00041635485 -0.04810373 -0.072276579 -409.84088 0 434600 -409.84088 -409.84088 -5.6605278e-05 0.00056515209 -0.0028053329 0.002070365 -409.84088 0 434693 -409.84088 -409.84088 3.7620622e-06 4.025859e-06 3.7846707e-06 3.475657e-06 -409.84088 0 Loop time of 0.488125 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 = -409.840423559 -409.840882128 -409.840882128 Force two-norm initial, final = 0.257378 1.9796e-08 Force max component initial, final = 0.236714 5.40914e-09 Final line search alpha, max atom move = 1 5.40914e-09 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41441 | 0.41441 | 0.41441 | 0.0 | 84.90 Neigh | 0.016918 | 0.016918 | 0.016918 | 0.0 | 3.47 Comm | 0.014045 | 0.014045 | 0.014045 | 0.0 | 2.88 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.10 Other | | 0.04217 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 434693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434693 -409.87643 -409.87643 -152.45163 37.832398 -34.124449 -461.06284 -409.87643 0 434700 -409.87722 -409.87722 -14.277868 -21.68449 -27.784905 6.6357906 -409.87722 0 434800 -409.87751 -409.87751 -1.3150081 -1.3953857 -1.5618239 -0.9878147 -409.87751 0 434900 -409.87751 -409.87751 -0.39943884 0.11455633 -2.0628089 0.74993603 -409.87751 0 435000 -409.87751 -409.87751 0.020129648 0.051761985 -0.0081700212 0.016796982 -409.87751 0 435100 -409.87751 -409.87751 0.00054243296 0.00238718 -0.00074380658 -1.6074593e-05 -409.87751 0 435125 -409.87751 -409.87751 1.7274013e-07 1.1198424e-06 8.1040653e-06 -8.7056873e-06 -409.87751 0 Loop time of 0.473482 on 1 procs for 432 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 = -409.876426439 -409.877512679 -409.877512679 Force two-norm initial, final = 0.419045 1.34388e-08 Force max component initial, final = 0.395112 7.46074e-09 Final line search alpha, max atom move = 0.5 3.73037e-09 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39246 | 0.39246 | 0.39246 | 0.0 | 82.89 Neigh | 0.026432 | 0.026432 | 0.026432 | 0.0 | 5.58 Comm | 0.013896 | 0.013896 | 0.013896 | 0.0 | 2.93 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.09 Other | | 0.04017 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 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 : 435125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435125 -409.92353 -409.92353 -206.77967 56.527682 -47.728188 -629.13851 -409.92353 0 435200 -409.9254 -409.9254 1.4853287 -19.763695 -8.8024832 33.022165 -409.9254 0 435300 -409.92542 -409.92542 4.0057201 3.0728141 2.2474074 6.6969388 -409.92542 0 435400 -409.92542 -409.92542 0.77591491 -0.84836965 1.250326 1.9257884 -409.92542 0 435500 -409.92542 -409.92542 0.075816116 0.58326238 -0.0010369175 -0.35477711 -409.92542 0 435600 -409.92542 -409.92542 0.035972653 0.030751295 0.049609846 0.027556818 -409.92542 0 435700 -409.92542 -409.92542 0.0099912316 0.013805286 0.0089317135 0.0072366951 -409.92542 0 435800 -409.92542 -409.92542 0.00055352393 0.0012422931 -0.0005407896 0.00095906825 -409.92542 0 435900 -409.92542 -409.92542 3.5193612e-06 4.067838e-06 3.3135059e-06 3.1767397e-06 -409.92542 0 435943 -409.92542 -409.92542 -1.1575887e-08 -7.5125797e-09 -6.5647563e-09 -2.0650326e-08 -409.92542 0 Loop time of 0.837297 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 = -409.923532839 -409.92542067 -409.92542067 Force two-norm initial, final = 0.568957 2.26531e-11 Force max component initial, final = 0.539067 1.76952e-11 Final line search alpha, max atom move = 1 1.76952e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71708 | 0.71708 | 0.71708 | 0.0 | 85.64 Neigh | 0.02393 | 0.02393 | 0.02393 | 0.0 | 2.86 Comm | 0.023611 | 0.023611 | 0.023611 | 0.0 | 2.82 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.09 Other | | 0.07177 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 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 : 435943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435943 -409.98144 -409.98144 -235.59611 105.49748 -54.121372 -758.16443 -409.98144 0 436000 -409.98407 -409.98407 13.380172 20.502102 15.86435 3.7740642 -409.98407 0 436100 -409.98412 -409.98412 -0.20931474 -0.17490793 -0.2577667 -0.19526959 -409.98412 0 436200 -409.98412 -409.98412 -0.065037903 -0.070450455 -0.090460597 -0.034202659 -409.98412 0 436300 -409.98412 -409.98412 -5.3699846e-06 0.00077384244 -0.0007819618 -7.9905968e-06 -409.98412 0 436400 -409.98412 -409.98412 3.0349963e-08 1.8376858e-08 2.7242362e-08 4.543067e-08 -409.98412 0 436431 -409.98412 -409.98412 2.951243e-09 2.1330616e-08 1.8272524e-08 -3.0749411e-08 -409.98412 0 Loop time of 0.511981 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 = -409.981440643 -409.984123727 -409.984123727 Force two-norm initial, final = 0.687457 3.63654e-11 Force max component initial, final = 0.649494 2.6345e-11 Final line search alpha, max atom move = 1 2.6345e-11 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4301 | 0.4301 | 0.4301 | 0.0 | 84.01 Neigh | 0.022985 | 0.022985 | 0.022985 | 0.0 | 4.49 Comm | 0.014822 | 0.014822 | 0.014822 | 0.0 | 2.90 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.10 Other | | 0.04346 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436431 -410.04833 -410.04833 -245.22957 156.83826 -55.310487 -837.21647 -410.04833 0 436500 -410.05158 -410.05158 3.0703841 -17.064269 29.696054 -3.4206325 -410.05158 0 436600 -410.05162 -410.05162 4.0557456 3.2662551 5.9998943 2.9010875 -410.05162 0 436700 -410.05162 -410.05162 0.78763691 0.63292386 0.22793465 1.5020522 -410.05162 0 436800 -410.05163 -410.05163 2.1886434 3.0810804 2.1286516 1.3561984 -410.05163 0 436900 -410.05163 -410.05163 0.044036423 0.11050524 -0.044698368 0.066302396 -410.05163 0 437000 -410.05163 -410.05163 0.15705499 0.22818305 0.15774002 0.085241915 -410.05163 0 437100 -410.05163 -410.05163 0.041869412 -0.016103101 0.062311613 0.079399725 -410.05163 0 437200 -410.05163 -410.05163 -0.00011374178 0.0001901571 0.00039416459 -0.00092554702 -410.05163 0 437300 -410.05163 -410.05163 1.374608e-07 1.0574568e-06 -4.3980084e-07 -2.0527356e-07 -410.05163 0 437353 -410.05163 -410.05163 7.1265851e-08 7.5759417e-08 5.5966255e-08 8.2071882e-08 -410.05163 0 Loop time of 0.915463 on 1 procs for 922 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.048327927 -410.051626554 -410.051626554 Force two-norm initial, final = 0.764199 1.14022e-10 Force max component initial, final = 0.717058 7.03038e-11 Final line search alpha, max atom move = 1 7.03038e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7876 | 0.7876 | 0.7876 | 0.0 | 86.03 Neigh | 0.022257 | 0.022257 | 0.022257 | 0.0 | 2.43 Comm | 0.025905 | 0.025905 | 0.025905 | 0.0 | 2.83 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.10 Other | | 0.07864 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 437353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437353 -410.12059 -410.12059 -240.7628 194.66428 -51.916267 -865.03642 -410.12059 0 437400 -410.12408 -410.12408 96.642799 57.769156 100.29672 131.86252 -410.12408 0 437500 -410.12418 -410.12418 1.0831148 -0.11097493 2.7916604 0.56865902 -410.12418 0 437600 -410.12418 -410.12418 -0.063086191 -1.1538022 0.76653874 0.19800487 -410.12418 0 437700 -410.12419 -410.12419 -0.45286049 -0.019958657 -1.1784627 -0.16016013 -410.12419 0 437800 -410.12419 -410.12419 0.023337412 0.061915012 0.046198617 -0.038101392 -410.12419 0 437900 -410.12419 -410.12419 9.2256839e-05 0.00018477336 0.0002102785 -0.00011828134 -410.12419 0 437926 -410.12419 -410.12419 0.0011317278 0.001199022 0.00081786789 0.0013782934 -410.12419 0 Loop time of 0.579755 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 = -410.120586555 -410.124185075 -410.124185075 Force two-norm initial, final = 0.795339 1.7387e-06 Force max component initial, final = 0.740719 1.18044e-06 Final line search alpha, max atom move = 1 1.18044e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48223 | 0.48223 | 0.48223 | 0.0 | 83.18 Neigh | 0.03187 | 0.03187 | 0.03187 | 0.0 | 5.50 Comm | 0.017059 | 0.017059 | 0.017059 | 0.0 | 2.94 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.09 Other | | 0.04793 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437926 -410.19307 -410.19307 -224.67189 214.12415 -45.012299 -843.12753 -410.19307 0 438000 -410.19647 -410.19647 9.9076132 0.051280481 25.808205 3.8633547 -410.19647 0 438100 -410.19655 -410.19655 0.15590303 -1.2934612 2.0240526 -0.26288232 -410.19655 0 438200 -410.19655 -410.19655 -0.00042333946 -0.010609117 0.012313017 -0.0029739179 -410.19655 0 438300 -410.19655 -410.19655 0.0017744018 0.0017074217 0.0018054208 0.0018103628 -410.19655 0 438396 -410.19655 -410.19655 1.6488182e-06 -7.4938223e-07 2.5355448e-06 3.1602921e-06 -410.19655 0 Loop time of 0.488622 on 1 procs for 470 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.193069155 -410.196552754 -410.196552754 Force two-norm initial, final = 0.77989 3.68586e-09 Force max component initial, final = 0.721804 2.70611e-09 Final line search alpha, max atom move = 1 2.70611e-09 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39312 | 0.39312 | 0.39312 | 0.0 | 80.46 Neigh | 0.041384 | 0.041384 | 0.041384 | 0.0 | 8.47 Comm | 0.014978 | 0.014978 | 0.014978 | 0.0 | 3.07 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.08 Other | | 0.03866 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 95 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438396 -410.2595 -410.2595 -199.10233 206.20409 -37.444348 -766.06672 -410.2595 0 438400 -410.26097 -410.26097 -867.76324 -1271.8982 -412.78494 -918.6066 -410.26097 0 438500 -410.26238 -410.26238 -10.537254 -11.100525 -10.528271 -9.9829657 -410.26238 0 438600 -410.26239 -410.26239 -0.13830366 0.17084797 -1.5465425 0.96078355 -410.26239 0 438700 -410.26239 -410.26239 -0.18333959 -0.28692022 0.14582347 -0.40892201 -410.26239 0 438800 -410.26239 -410.26239 -0.072414626 -0.063101329 -0.10204527 -0.052097281 -410.26239 0 438900 -410.26239 -410.26239 0.0031541659 0.00087267758 0.0074148383 0.0011749818 -410.26239 0 438916 -410.26239 -410.26239 0.012893285 0.017004524 0.0060940016 0.01558133 -410.26239 0 Loop time of 0.528891 on 1 procs for 520 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.25949746 -410.262390092 -410.262390092 Force two-norm initial, final = 0.710513 2.04364e-05 Force max component initial, final = 0.655704 1.45486e-05 Final line search alpha, max atom move = 1 1.45486e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44501 | 0.44501 | 0.44501 | 0.0 | 84.14 Neigh | 0.023564 | 0.023564 | 0.023564 | 0.0 | 4.46 Comm | 0.015417 | 0.015417 | 0.015417 | 0.0 | 2.92 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.10 Other | | 0.04427 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 438916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438916 -410.31295 -410.31295 -162.07831 165.54406 -31.950956 -619.82803 -410.31295 0 439000 -410.31481 -410.31481 -26.046405 -0.79809173 -55.271639 -22.069486 -410.31481 0 439100 -410.31483 -410.31483 -1.1092452 -0.17183041 -0.42893455 -2.7269705 -410.31483 0 439200 -410.31483 -410.31483 -0.61471052 -0.87542735 0.02570709 -0.99441129 -410.31483 0 439300 -410.31483 -410.31483 1.48406 1.0076712 1.9051776 1.5393311 -410.31483 0 439400 -410.31483 -410.31483 -0.034971451 0.061644908 -0.049716272 -0.11684299 -410.31483 0 439500 -410.31483 -410.31483 -0.0031835718 -0.015077037 0.0031331074 0.002393214 -410.31483 0 439600 -410.31483 -410.31483 0.00019471864 0.0018616653 0.00054638709 -0.0018238965 -410.31483 0 439700 -410.31483 -410.31483 1.8118256e-06 8.6591914e-06 4.5642142e-06 -7.7879288e-06 -410.31483 0 439743 -410.31483 -410.31483 -7.5468589e-09 -4.7636279e-09 -6.6743566e-10 -1.7209513e-08 -410.31483 0 Loop time of 0.822491 on 1 procs for 827 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.312951573 -410.314829323 -410.314829323 Force two-norm initial, final = 0.573994 2.34665e-11 Force max component initial, final = 0.530442 1.47304e-11 Final line search alpha, max atom move = 1 1.47304e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7037 | 0.7037 | 0.7037 | 0.0 | 85.56 Neigh | 0.024964 | 0.024964 | 0.024964 | 0.0 | 3.04 Comm | 0.023368 | 0.023368 | 0.023368 | 0.0 | 2.84 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.10 Other | | 0.06952 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439743 -410.34675 -410.34675 -109.60023 95.518035 -27.899554 -396.41916 -410.34675 0 439800 -410.34749 -410.34749 -22.635976 -42.129445 -11.694762 -14.083723 -410.34749 0 439900 -410.34751 -410.34751 -1.0902963 -1.6381721 -0.37991927 -1.2527974 -410.34751 0 440000 -410.34751 -410.34751 -0.25951892 -1.0419324 0.39594892 -0.13257325 -410.34751 0 440100 -410.34751 -410.34751 -0.10241045 0.039919851 -0.21126446 -0.13588674 -410.34751 0 440200 -410.34751 -410.34751 -0.022933338 -0.17015101 0.036751061 0.064599933 -410.34751 0 440300 -410.34751 -410.34751 -0.0086817586 -0.0063679565 -0.011723854 -0.0079534656 -410.34751 0 440400 -410.34751 -410.34751 -1.7687765e-05 -6.6345456e-05 6.3786784e-05 -5.0504622e-05 -410.34751 0 440425 -410.34751 -410.34751 2.7973933e-06 5.1470703e-06 5.4067478e-06 -2.1616382e-06 -410.34751 0 Loop time of 0.666471 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 = -410.346753201 -410.347510057 -410.347510057 Force two-norm initial, final = 0.364867 2.20823e-08 Force max component initial, final = 0.339205 6.91429e-09 Final line search alpha, max atom move = 1 6.91429e-09 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57304 | 0.57304 | 0.57304 | 0.0 | 85.98 Neigh | 0.016939 | 0.016939 | 0.016939 | 0.0 | 2.54 Comm | 0.018647 | 0.018647 | 0.018647 | 0.0 | 2.80 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.09 Other | | 0.05711 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 440425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440425 -410.35599 -410.35599 -40.615361 8.7177636 -20.570882 -109.99297 -410.35599 0 440500 -410.35607 -410.35607 -1.6299624 -1.3698432 -0.86990892 -2.6501352 -410.35607 0 440600 -410.35608 -410.35608 -0.5186127 0.05669605 -2.231176 0.61864188 -410.35608 0 440700 -410.35608 -410.35608 -0.20979847 -0.31618721 -0.18299118 -0.13021702 -410.35608 0 440731 -410.35608 -410.35608 0.043682658 0.068429634 0.043547336 0.019071002 -410.35608 0 Loop time of 0.310433 on 1 procs for 306 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 = -410.355994738 -410.356075962 -410.356075962 Force two-norm initial, final = 0.101639 7.83939e-05 Force max component initial, final = 0.0941093 5.85444e-05 Final line search alpha, max atom move = 1 5.85444e-05 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26991 | 0.26991 | 0.26991 | 0.0 | 86.95 Neigh | 0.0046487 | 0.0046487 | 0.0046487 | 0.0 | 1.50 Comm | 0.0085123 | 0.0085123 | 0.0085123 | 0.0 | 2.74 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.10 Other | | 0.02702 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440731 -410.33927 -410.33927 36.260944 -81.633505 -7.3083967 197.72473 -410.33927 0 440800 -410.33952 -410.33952 -4.2505622 -9.6757614 -1.3536911 -1.7222341 -410.33952 0 440900 -410.33953 -410.33953 -1.5180979 -2.2629535 -2.1296781 -0.16166227 -410.33953 0 441000 -410.33953 -410.33953 0.039208382 0.042902973 0.04070431 0.034017864 -410.33953 0 441074 -410.33953 -410.33953 0.00016687783 -0.02149493 0.0076625975 0.014332966 -410.33953 0 Loop time of 0.349239 on 1 procs for 343 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.33926768 -410.339528215 -410.339528215 Force two-norm initial, final = 0.194807 2.32063e-05 Force max component initial, final = 0.169167 1.83925e-05 Final line search alpha, max atom move = 1 1.83925e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29742 | 0.29742 | 0.29742 | 0.0 | 85.16 Neigh | 0.010893 | 0.010893 | 0.010893 | 0.0 | 3.12 Comm | 0.010224 | 0.010224 | 0.010224 | 0.0 | 2.93 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.09 Other | | 0.03032 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441074 -410.29936 -410.29936 105.78846 -164.7898 10.86261 471.29257 -410.29936 0 441100 -410.30045 -410.30045 27.807318 19.776254 26.546843 37.098855 -410.30045 0 441200 -410.30052 -410.30052 1.5635757 2.3517468 -3.1693358 5.5083162 -410.30052 0 441300 -410.30052 -410.30052 0.185389 0.89442668 -1.0693537 0.73109407 -410.30052 0 441400 -410.30052 -410.30052 -0.11837548 -0.45312876 0.10444329 -0.0064409783 -410.30052 0 441500 -410.30052 -410.30052 -0.01125585 -0.0082597346 -0.012370676 -0.01313714 -410.30052 0 441600 -410.30052 -410.30052 -0.00027472674 9.2180791e-06 -0.00036293511 -0.00047046319 -410.30052 0 441700 -410.30052 -410.30052 -1.4914132e-08 5.8473959e-08 -8.6274264e-08 -1.6942092e-08 -410.30052 0 441715 -410.30052 -410.30052 4.0836403e-08 3.4257149e-08 5.0671512e-08 3.7580548e-08 -410.30052 0 Loop time of 0.637662 on 1 procs for 641 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.299356145 -410.300522451 -410.300522451 Force two-norm initial, final = 0.449896 1.11758e-10 Force max component initial, final = 0.403235 4.33565e-11 Final line search alpha, max atom move = 1 4.33565e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54163 | 0.54163 | 0.54163 | 0.0 | 84.94 Neigh | 0.023075 | 0.023075 | 0.023075 | 0.0 | 3.62 Comm | 0.018356 | 0.018356 | 0.018356 | 0.0 | 2.88 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.09 Other | | 0.0539 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 441715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441715 -410.2421 -410.2421 157.86904 -228.88734 32.270253 670.2242 -410.2421 0 441800 -410.24434 -410.24434 -2.3997552 -1.3828518 -24.535012 18.718598 -410.24434 0 441900 -410.24435 -410.24435 -0.70476138 -1.1775163 -0.11543114 -0.82133669 -410.24435 0 442000 -410.24435 -410.24435 -0.50256762 -1.0381273 -0.67950085 0.20992534 -410.24435 0 442100 -410.24435 -410.24435 -0.53257796 0.038259142 -0.04528115 -1.5907119 -410.24435 0 442200 -410.24435 -410.24435 -0.037994574 -0.18889287 0.01420482 0.060704327 -410.24435 0 442300 -410.24435 -410.24435 -0.00010524504 0.00031466121 -9.6431958e-05 -0.00053396439 -410.24435 0 442400 -410.24435 -410.24435 -2.7730365e-05 0.00018462693 -0.00039425448 0.00012643645 -410.24435 0 442500 -410.24435 -410.24435 4.6302096e-07 7.2533331e-08 7.5149802e-07 5.6503152e-07 -410.24435 0 442600 -410.24435 -410.24435 1.803984e-09 4.3092097e-09 -2.2967365e-09 3.3994789e-09 -410.24435 0 442635 -410.24435 -410.24435 -5.2133363e-09 8.7634781e-09 -7.614968e-09 -1.6788519e-08 -410.24435 0 Loop time of 0.892033 on 1 procs for 920 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.242097689 -410.24434835 -410.24434835 Force two-norm initial, final = 0.638413 1.79661e-11 Force max component initial, final = 0.573487 1.43626e-11 Final line search alpha, max atom move = 1 1.43626e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76889 | 0.76889 | 0.76889 | 0.0 | 86.19 Neigh | 0.020325 | 0.020325 | 0.020325 | 0.0 | 2.28 Comm | 0.025201 | 0.025201 | 0.025201 | 0.0 | 2.83 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.10 Other | | 0.07656 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 442635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442635 -410.17438 -410.17438 193.07171 -263.32755 53.029552 789.51313 -410.17438 0 442700 -410.17739 -410.17739 3.825739 5.9329883 3.9010456 1.6431831 -410.17739 0 442800 -410.17742 -410.17742 1.0321792 2.9041341 -0.11706832 0.30947186 -410.17742 0 442900 -410.17742 -410.17742 0.95618713 1.4475063 1.68423 -0.26317493 -410.17742 0 443000 -410.17743 -410.17743 4.3872174 6.4711041 3.0400848 3.6504632 -410.17743 0 443100 -410.17743 -410.17743 0.1625803 0.14022092 0.13000594 0.21751405 -410.17743 0 443200 -410.17743 -410.17743 -0.026656281 -0.072090892 -0.014684471 0.0068065198 -410.17743 0 443300 -410.17743 -410.17743 -0.01069489 -0.057430307 0.013612325 0.011733311 -410.17743 0 443400 -410.17743 -410.17743 -2.0790724e-05 -0.00014924445 -0.00043356489 0.00052043718 -410.17743 0 443411 -410.17743 -410.17743 -1.5173199e-05 -0.00010264503 9.0761361e-06 4.8049292e-05 -410.17743 0 Loop time of 0.707156 on 1 procs for 776 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.174379651 -410.177425535 -410.177425535 Force two-norm initial, final = 0.751293 1.76259e-07 Force max component initial, final = 0.675641 8.78766e-08 Final line search alpha, max atom move = 1 8.78766e-08 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60267 | 0.60267 | 0.60267 | 0.0 | 85.22 Neigh | 0.024815 | 0.024815 | 0.024815 | 0.0 | 3.51 Comm | 0.020417 | 0.020417 | 0.020417 | 0.0 | 2.89 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.09 Other | | 0.05847 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443411 -410.13325 -410.13325 191.34907 45.87816 -16.009458 544.1785 -410.13325 0 443500 -410.13455 -410.13455 -2.578707 -1.2221725 -3.2252558 -3.2886928 -410.13455 0 443600 -410.13456 -410.13456 0.18937435 0.20582855 0.1603561 0.20193839 -410.13456 0 443700 -410.13456 -410.13456 0.059161636 0.048843873 0.037516799 0.091124238 -410.13456 0 443800 -410.13456 -410.13456 -1.2781808e-05 -0.0080743882 0.0072450889 0.00079095388 -410.13456 0 443900 -410.13456 -410.13456 2.4855167e-05 0.00033684172 -0.00017585836 -8.6417859e-05 -410.13456 0 444000 -410.13456 -410.13456 2.0052474e-06 -7.164757e-06 1.8637106e-06 1.1316789e-05 -410.13456 0 444100 -410.13456 -410.13456 1.0593456e-08 -2.6028751e-08 -1.1889292e-07 1.7670204e-07 -410.13456 0 444105 -410.13456 -410.13456 5.1869827e-09 7.217131e-09 1.4585049e-08 -6.2412315e-09 -410.13456 0 Loop time of 0.655226 on 1 procs for 694 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.133254688 -410.134555327 -410.134555327 Force two-norm initial, final = 0.490935 2.60753e-11 Force max component initial, final = 0.465761 1.24857e-11 Final line search alpha, max atom move = 1 1.24857e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55647 | 0.55647 | 0.55647 | 0.0 | 84.93 Neigh | 0.024295 | 0.024295 | 0.024295 | 0.0 | 3.71 Comm | 0.019008 | 0.019008 | 0.019008 | 0.0 | 2.90 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.09 Other | | 0.0547 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 444105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444105 -410.05581 -410.05581 236.50423 -249.81942 48.270219 911.06189 -410.05581 0 444200 -410.05963 -410.05963 3.5923378 12.275318 -1.9490487 0.45074423 -410.05963 0 444300 -410.05964 -410.05964 -0.16244161 0.88515261 -0.86593542 -0.50654201 -410.05964 0 444400 -410.05964 -410.05964 0.079943754 -0.66335123 0.1256642 0.77751829 -410.05964 0 444500 -410.05964 -410.05964 0.0024111404 0.00583311 -0.017706449 0.01910676 -410.05964 0 444600 -410.05964 -410.05964 0.033220542 0.061691913 0.011150207 0.026819505 -410.05964 0 444700 -410.05964 -410.05964 0.00062834933 -0.00048822783 0.001719339 0.00065393681 -410.05964 0 444767 -410.05964 -410.05964 -0.00012734125 -0.00013921226 -4.3973398e-06 -0.00023841414 -410.05964 0 Loop time of 0.617424 on 1 procs for 662 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.055807782 -410.05963954 -410.05963954 Force two-norm initial, final = 0.851862 4.10845e-07 Force max component initial, final = 0.779892 2.04049e-07 Final line search alpha, max atom move = 1 2.04049e-07 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5205 | 0.5205 | 0.5205 | 0.0 | 84.30 Neigh | 0.028085 | 0.028085 | 0.028085 | 0.0 | 4.55 Comm | 0.017908 | 0.017908 | 0.017908 | 0.0 | 2.90 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.09 Other | | 0.05025 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 65 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444767 -409.98438 -409.98438 251.42342 -210.6641 56.878551 908.05581 -409.98438 0 444800 -409.98788 -409.98788 -13.699765 -2.2164754 -13.347691 -25.535127 -409.98788 0 444900 -409.98801 -409.98801 4.2380614 -1.0433289 5.9893397 7.7681736 -409.98801 0 445000 -409.98802 -409.98802 -3.4596326 -3.1761538 -2.4282543 -4.7744897 -409.98802 0 445100 -409.98802 -409.98802 -1.2729695 -0.53890741 -1.6151462 -1.6648549 -409.98802 0 445200 -409.98802 -409.98802 -0.13402114 -0.13678101 -0.14459981 -0.1206826 -409.98802 0 445300 -409.98802 -409.98802 -0.0022305867 0.0076824503 0.011882899 -0.026257109 -409.98802 0 445400 -409.98802 -409.98802 -0.00056540135 -0.00014673827 -0.0006725014 -0.00087696437 -409.98802 0 445500 -409.98802 -409.98802 -7.4856692e-05 -8.6268216e-05 -8.6366021e-05 -5.1935841e-05 -409.98802 0 445539 -409.98802 -409.98802 7.7427855e-08 -3.6025302e-09 2.0740036e-07 2.8485739e-08 -409.98802 0 Loop time of 0.735286 on 1 procs for 772 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.984381132 -409.988019623 -409.988019623 Force two-norm initial, final = 0.839559 1.8414e-10 Force max component initial, final = 0.777468 1.77606e-10 Final line search alpha, max atom move = 1 1.77606e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62052 | 0.62052 | 0.62052 | 0.0 | 84.39 Neigh | 0.032813 | 0.032813 | 0.032813 | 0.0 | 4.46 Comm | 0.02117 | 0.02117 | 0.02117 | 0.0 | 2.88 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.09 Other | | 0.06 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445539 -409.92099 -409.92099 254.99019 -148.56008 57.737393 855.79326 -409.92099 0 445600 -409.92404 -409.92404 -17.976207 -17.478371 -12.046574 -24.403675 -409.92404 0 445700 -409.92409 -409.92409 -4.5450998 -2.6200218 -6.5341066 -4.4811711 -409.92409 0 445800 -409.92409 -409.92409 0.15684332 0.068587647 0.17864881 0.22329349 -409.92409 0 445900 -409.92409 -409.92409 0.0037336301 -0.098537577 0.10146916 0.0082693058 -409.92409 0 446000 -409.92409 -409.92409 0.00013406979 5.0043112e-05 -0.00024025692 0.00059242317 -409.92409 0 446100 -409.92409 -409.92409 -4.8468388e-05 -0.0011304528 0.00034853008 0.00063651757 -409.92409 0 446149 -409.92409 -409.92409 0.00045992665 0.00057004298 0.00016419579 0.00064554119 -409.92409 0 Loop time of 0.566554 on 1 procs for 610 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.920990961 -409.924093818 -409.924093818 Force two-norm initial, final = 0.781193 7.53131e-07 Force max component initial, final = 0.732876 5.52753e-07 Final line search alpha, max atom move = 1 5.52753e-07 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48414 | 0.48414 | 0.48414 | 0.0 | 85.45 Neigh | 0.01815 | 0.01815 | 0.01815 | 0.0 | 3.20 Comm | 0.016298 | 0.016298 | 0.016298 | 0.0 | 2.88 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.09 Other | | 0.04734 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 43 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 : 446149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446149 -409.86823 -409.86823 241.9579 -81.583355 51.994594 755.46245 -409.86823 0 446200 -409.87049 -409.87049 10.992745 12.436522 12.278917 8.2627968 -409.87049 0 446300 -409.87058 -409.87058 0.48938977 1.3138449 0.062617499 0.091706939 -409.87058 0 446400 -409.87058 -409.87058 0.75519102 1.145483 1.0665601 0.053529989 -409.87058 0 446500 -409.87058 -409.87058 0.28935716 0.33616696 0.35399766 0.17790685 -409.87058 0 446600 -409.87058 -409.87058 0.12044253 0.18273682 -0.094360115 0.27295089 -409.87058 0 446700 -409.87058 -409.87058 0.0060962653 0.0051359022 0.0054369735 0.0077159202 -409.87058 0 446800 -409.87058 -409.87058 4.9739242e-05 0.00092013018 -0.0004882459 -0.00028266655 -409.87058 0 446900 -409.87058 -409.87058 7.8268393e-07 2.3568233e-07 2.8210549e-08 2.0841589e-06 -409.87058 0 447000 -409.87058 -409.87058 1.2817533e-08 3.4323172e-08 3.0061736e-08 -2.5932309e-08 -409.87058 0 447100 -409.87058 -409.87058 -2.8879364e-08 -9.2467927e-08 -2.2806344e-08 2.8636181e-08 -409.87058 0 447155 -409.87058 -409.87058 2.6086487e-09 1.4613254e-09 4.992702e-09 1.3719187e-09 -409.87058 0 Loop time of 1.00002 on 1 procs for 1006 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 = -409.86823314 -409.87058412 -409.87058412 Force two-norm initial, final = 0.682537 9.56775e-12 Force max component initial, final = 0.647099 4.27746e-12 Final line search alpha, max atom move = 1 4.27746e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86111 | 0.86111 | 0.86111 | 0.0 | 86.11 Neigh | 0.02543 | 0.02543 | 0.02543 | 0.0 | 2.54 Comm | 0.027874 | 0.027874 | 0.027874 | 0.0 | 2.79 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.10 Other | | 0.08445 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4225 ave 4225 max 4225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 447155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447155 -409.82708 -409.82708 206.05694 -38.82015 39.722849 617.26813 -409.82708 0 447200 -409.82858 -409.82858 6.552405 3.6889326 4.6658814 11.302401 -409.82858 0 447300 -409.82861 -409.82861 -0.21744515 -0.11511445 -0.44755341 -0.089667592 -409.82861 0 447400 -409.82861 -409.82861 -0.35856148 -0.20312424 -0.83600627 -0.036553926 -409.82861 0 447500 -409.82861 -409.82861 0.075224349 -0.068637965 -0.052960712 0.34727172 -409.82861 0 447600 -409.82861 -409.82861 -0.0055370564 0.0030218778 -0.013185588 -0.0064474591 -409.82861 0 447700 -409.82861 -409.82861 0.00040581101 0.00040283681 0.00040258687 0.00041200936 -409.82861 0 447800 -409.82861 -409.82861 -4.4430048e-06 -6.2893003e-06 -3.467667e-06 -3.572047e-06 -409.82861 0 447900 -409.82861 -409.82861 1.7795676e-07 2.9276252e-07 5.256978e-07 -2.8459005e-07 -409.82861 0 447952 -409.82861 -409.82861 -8.3315451e-09 -1.1564002e-08 5.962794e-09 -1.9393428e-08 -409.82861 0 Loop time of 0.814083 on 1 procs for 797 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 = -409.827077454 -409.828613492 -409.828613492 Force two-norm initial, final = 0.554515 2.17074e-11 Force max component initial, final = 0.528839 1.66142e-11 Final line search alpha, max atom move = 1 1.66142e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6976 | 0.6976 | 0.6976 | 0.0 | 85.69 Neigh | 0.023043 | 0.023043 | 0.023043 | 0.0 | 2.83 Comm | 0.023348 | 0.023348 | 0.023348 | 0.0 | 2.87 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.09 Other | | 0.06915 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447952 -409.79761 -409.79761 150.97979 -29.562395 24.050751 458.45103 -409.79761 0 448000 -409.7984 -409.7984 24.808124 -11.808293 28.89318 57.339485 -409.7984 0 448100 -409.79842 -409.79842 0.039834469 0.084125586 -0.65884207 0.69421989 -409.79842 0 448200 -409.79842 -409.79842 0.048283794 -0.065499945 0.0027752216 0.20757611 -409.79842 0 448300 -409.79842 -409.79842 -0.0012751111 -0.003751478 -0.0046179497 0.0045440943 -409.79842 0 448400 -409.79842 -409.79842 5.038284e-08 6.6181896e-09 7.1372987e-08 7.3157344e-08 -409.79842 0 448500 -409.79842 -409.79842 -1.8099432e-07 -1.3263648e-07 -2.8775115e-07 -1.2259534e-07 -409.79842 0 448526 -409.79842 -409.79842 -8.0557523e-09 -1.9663878e-09 -3.2613087e-10 -2.1874738e-08 -409.79842 0 Loop time of 0.619567 on 1 procs for 574 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.797605646 -409.798424156 -409.798424156 Force two-norm initial, final = 0.410416 2.30579e-11 Force max component initial, final = 0.392846 1.87435e-11 Final line search alpha, max atom move = 1 1.87435e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52644 | 0.52644 | 0.52644 | 0.0 | 84.97 Neigh | 0.027249 | 0.027249 | 0.027249 | 0.0 | 4.40 Comm | 0.017043 | 0.017043 | 0.017043 | 0.0 | 2.75 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.08 Other | | 0.0482 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448526 -409.78012 -409.78012 94.252575 -24.622669 11.929817 295.45058 -409.78012 0 448600 -409.78043 -409.78043 -0.6810617 0.28800788 -0.68740763 -1.6437853 -409.78043 0 448700 -409.78043 -409.78043 0.067925374 0.1549316 0.015660847 0.033183673 -409.78043 0 448800 -409.78043 -409.78043 -0.012841943 -0.032194739 -0.025568498 0.019237406 -409.78043 0 448846 -409.78043 -409.78043 -0.0085185388 0.0015856681 -0.020212852 -0.006928432 -409.78043 0 Loop time of 0.311727 on 1 procs for 320 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 = -409.7801185 -409.780431634 -409.780431634 Force two-norm initial, final = 0.263184 2.7408e-05 Force max component initial, final = 0.253205 1.73244e-05 Final line search alpha, max atom move = 1 1.73244e-05 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25954 | 0.25954 | 0.25954 | 0.0 | 83.26 Neigh | 0.017643 | 0.017643 | 0.017643 | 0.0 | 5.66 Comm | 0.0091605 | 0.0091605 | 0.0091605 | 0.0 | 2.94 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.02 Modify | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.10 Other | | 0.02504 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 448846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448846 -409.77531 -409.77531 50.477173 8.1170146 6.115837 137.19867 -409.77531 0 448900 -409.77536 -409.77536 -0.71879104 -0.76008033 -0.3521564 -1.0441364 -409.77536 0 449000 -409.77536 -409.77536 -0.2160787 -0.43917853 -0.20729207 -0.0017654919 -409.77536 0 449100 -409.77536 -409.77536 -0.10336261 -0.10777132 -0.021832152 -0.18048435 -409.77536 0 449200 -409.77536 -409.77536 -0.00084520013 -0.0027220425 0.0017630335 -0.0015765914 -409.77536 0 449300 -409.77536 -409.77536 0.00087482349 0.00083444439 0.00076923943 0.0010207866 -409.77536 0 449400 -409.77536 -409.77536 -4.9655552e-08 -7.9982768e-08 -3.1695477e-07 2.4797089e-07 -409.77536 0 449417 -409.77536 -409.77536 -2.9453699e-08 1.3201509e-09 -2.6424867e-08 -6.3256381e-08 -409.77536 0 Loop time of 0.514388 on 1 procs for 571 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.775306021 -409.775360684 -409.775360684 Force two-norm initial, final = 0.120566 6.8493e-11 Force max component initial, final = 0.117591 5.42155e-11 Final line search alpha, max atom move = 1 5.42155e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44652 | 0.44652 | 0.44652 | 0.0 | 86.81 Neigh | 0.010695 | 0.010695 | 0.010695 | 0.0 | 2.08 Comm | 0.014378 | 0.014378 | 0.014378 | 0.0 | 2.80 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.09 Other | | 0.04223 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 23 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 : 449417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449417 -409.7833 -409.7833 10.210152 50.099387 2.3475522 -21.816483 -409.7833 0 449500 -409.78333 -409.78333 0.14030884 -0.52493802 -0.13243511 1.0782996 -409.78333 0 449600 -409.78333 -409.78333 -0.73109484 -0.99255773 -0.15403176 -1.046695 -409.78333 0 449700 -409.78333 -409.78333 -0.17826462 0.13743174 -0.43277482 -0.23945079 -409.78333 0 449800 -409.78333 -409.78333 0.0025716085 -0.030901154 -0.0022781017 0.040894081 -409.78333 0 449900 -409.78333 -409.78333 -0.0014237553 -0.013144355 0.0061380379 0.0027350512 -409.78333 0 449986 -409.78333 -409.78333 -0.0001587342 9.6849575e-05 -0.00024035788 -0.00033269429 -409.78333 0 Loop time of 0.526105 on 1 procs for 569 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 = -409.783299588 -409.783330451 -409.783330451 Force two-norm initial, final = 0.0536511 3.76085e-07 Force max component initial, final = 0.0429414 2.85164e-07 Final line search alpha, max atom move = 1 2.85164e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46376 | 0.46376 | 0.46376 | 0.0 | 88.15 Neigh | 0.0033505 | 0.0033505 | 0.0033505 | 0.0 | 0.64 Comm | 0.014163 | 0.014163 | 0.014163 | 0.0 | 2.69 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.09 Other | | 0.04424 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4246 ave 4246 max 4246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 449986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449986 -409.80322 -409.80322 -45.811981 61.68511 -5.7018723 -193.41918 -409.80322 0 450000 -409.80344 -409.80344 -7.9301675 -5.3969038 7.940278 -26.333877 -409.80344 0 450100 -409.80348 -409.80348 -2.127353 -4.4689776 -3.2390228 1.3259415 -409.80348 0 450200 -409.80348 -409.80348 -1.587152 0.20793523 -2.0961134 -2.8732779 -409.80348 0 450300 -409.80348 -409.80348 -0.74548643 -1.8253956 -0.67041026 0.25934652 -409.80348 0 450400 -409.80348 -409.80348 -0.13768539 -0.18641989 -0.18001421 -0.046622082 -409.80348 0 450409 -409.80348 -409.80348 0.061838666 0.12144843 0.033442353 0.030625211 -409.80348 0 Loop time of 0.451462 on 1 procs for 423 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.803223507 -409.803478117 -409.803478117 Force two-norm initial, final = 0.186986 0.000183981 Force max component initial, final = 0.165784 0.000104087 Final line search alpha, max atom move = 1 0.000104087 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3793 | 0.3793 | 0.3793 | 0.0 | 84.02 Neigh | 0.020729 | 0.020729 | 0.020729 | 0.0 | 4.59 Comm | 0.013262 | 0.013262 | 0.013262 | 0.0 | 2.94 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.10 Other | | 0.03761 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450409 -409.83412 -409.83412 -117.45799 46.477754 -19.96896 -378.88275 -409.83412 0 450500 -409.83488 -409.83488 -0.66660114 9.0972638 -16.345273 5.2482063 -409.83488 0 450600 -409.83488 -409.83488 0.021753105 0.028861937 0.011652115 0.024745264 -409.83488 0 450700 -409.83488 -409.83488 -0.0058994258 -0.0071943949 -0.0043780932 -0.0061257895 -409.83488 0 450800 -409.83488 -409.83488 -3.5533876e-05 -3.479689e-05 -3.5473361e-05 -3.6331376e-05 -409.83488 0 450900 -409.83488 -409.83488 -1.2558397e-09 9.622687e-09 3.6465882e-10 -1.3754865e-08 -409.83488 0 450907 -409.83488 -409.83488 7.0819291e-10 2.9722807e-10 -1.4966744e-09 3.324025e-09 -409.83488 0 Loop time of 0.535414 on 1 procs for 498 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.834121108 -409.834879502 -409.834879502 Force two-norm initial, final = 0.346324 1.09951e-11 Force max component initial, final = 0.324734 2.84908e-12 Final line search alpha, max atom move = 1 2.84908e-12 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45416 | 0.45416 | 0.45416 | 0.0 | 84.82 Neigh | 0.020888 | 0.020888 | 0.020888 | 0.0 | 3.90 Comm | 0.014368 | 0.014368 | 0.014368 | 0.0 | 2.68 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.09 Other | | 0.04544 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 450907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450907 -409.87594 -409.87594 -184.74758 44.036181 -35.744097 -562.53483 -409.87594 0 451000 -409.87745 -409.87745 0.93095388 0.035499755 2.4153303 0.34203158 -409.87745 0 451100 -409.87745 -409.87745 1.9524935 2.567376 1.9492689 1.3408356 -409.87745 0 451200 -409.87745 -409.87745 -0.0013223582 -0.0083245208 -0.0037173916 0.0080748376 -409.87745 0 451300 -409.87745 -409.87745 0.00012896688 0.00031257986 -4.5736714e-05 0.00012005749 -409.87745 0 451400 -409.87745 -409.87745 4.3018266e-09 2.2836562e-08 4.6701883e-09 -1.460127e-08 -409.87745 0 451500 -409.87745 -409.87745 -3.1571275e-09 -1.3325838e-08 5.1702416e-09 -1.3157863e-09 -409.87745 0 451521 -409.87745 -409.87745 -5.3042333e-10 1.765193e-09 -2.7673486e-10 -3.0797281e-09 -409.87745 0 Loop time of 0.665086 on 1 procs for 614 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 = -409.875937811 -409.877454268 -409.877454268 Force two-norm initial, final = 0.508348 4.54142e-12 Force max component initial, final = 0.482084 2.63943e-12 Final line search alpha, max atom move = 1 2.63943e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57299 | 0.57299 | 0.57299 | 0.0 | 86.15 Neigh | 0.020487 | 0.020487 | 0.020487 | 0.0 | 3.08 Comm | 0.01768 | 0.01768 | 0.01768 | 0.0 | 2.66 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.09 Other | | 0.05319 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 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 : 451521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451521 -409.92898 -409.92898 -230.34547 74.789375 -46.216778 -719.60901 -409.92898 0 451600 -409.93136 -409.93136 -2.4155741 -5.0546541 -1.1196617 -1.0724066 -409.93136 0 451700 -409.93136 -409.93136 1.0814621 1.5048466 1.2433537 0.49618613 -409.93136 0 451800 -409.93136 -409.93136 0.086950298 0.15579444 -0.61358109 0.71863754 -409.93136 0 451900 -409.93136 -409.93136 0.081719269 0.10901137 0.046778961 0.089367475 -409.93136 0 452000 -409.93136 -409.93136 -0.00014439934 -0.00016539087 0.00034869749 -0.00061650465 -409.93136 0 452100 -409.93136 -409.93136 -3.4016477e-06 -6.9524564e-06 -2.8141862e-05 2.4889375e-05 -409.93136 0 452200 -409.93136 -409.93136 -2.632289e-07 5.6567493e-06 -1.842891e-06 -4.6035451e-06 -409.93136 0 452300 -409.93136 -409.93136 -8.3060461e-09 -8.6042278e-09 -1.11694e-08 -5.1445108e-09 -409.93136 0 452311 -409.93136 -409.93136 -1.9062091e-08 8.8884342e-09 -2.6273519e-08 -3.9801187e-08 -409.93136 0 Loop time of 1.11282 on 1 procs for 790 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.928979602 -409.931363403 -409.931363403 Force two-norm initial, final = 0.649417 4.40397e-11 Force max component initial, final = 0.616586 3.41062e-11 Final line search alpha, max atom move = 1 3.41062e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95784 | 0.95784 | 0.95784 | 0.0 | 86.07 Neigh | 0.01673 | 0.01673 | 0.01673 | 0.0 | 1.50 Comm | 0.02222 | 0.02222 | 0.02222 | 0.0 | 2.00 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.07 Other | | 0.1151 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 452311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452311 -409.99253 -409.99253 -251.79807 124.73402 -49.901998 -830.22622 -409.99253 0 452400 -409.99568 -409.99568 -0.36536995 -2.0183597 -3.0094767 3.9317265 -409.99568 0 452500 -409.9957 -409.9957 -0.048762637 -0.6237303 -0.51376781 0.9912102 -409.9957 0 452600 -409.9957 -409.9957 0.66171291 0.92988259 1.1869855 -0.13172935 -409.9957 0 452700 -409.9957 -409.9957 0.18991566 -0.96410562 0.75924904 0.77460354 -409.9957 0 452800 -409.9957 -409.9957 0.0010907719 0.0018983006 0.0013491815 2.4833687e-05 -409.9957 0 452900 -409.9957 -409.9957 9.105754e-07 1.1132764e-05 -1.4992985e-08 -8.3860445e-06 -409.9957 0 453000 -409.9957 -409.9957 1.0533421e-06 1.4704403e-06 5.9127828e-07 1.0983077e-06 -409.9957 0 453100 -409.9957 -409.9957 -1.2615835e-07 -1.4896665e-07 -1.0483064e-07 -1.2467775e-07 -409.9957 0 453103 -409.9957 -409.9957 8.366411e-09 1.5019033e-08 4.098414e-09 5.9817865e-09 -409.9957 0 Loop time of 1.151 on 1 procs for 792 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.99253488 -409.995698496 -409.995698496 Force two-norm initial, final = 0.75246 2.23815e-11 Force max component initial, final = 0.711212 1.28613e-11 Final line search alpha, max atom move = 1 1.28613e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96937 | 0.96937 | 0.96937 | 0.0 | 84.22 Neigh | 0.066036 | 0.066036 | 0.066036 | 0.0 | 5.74 Comm | 0.023369 | 0.023369 | 0.023369 | 0.0 | 2.03 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.06 Other | | 0.09132 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 453103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453103 -410.0641 -410.0641 -255.02038 170.20176 -47.904412 -887.3585 -410.0641 0 453200 -410.06778 -410.06778 4.694594 -2.9220318 12.608081 4.3977324 -410.06778 0 453300 -410.06779 -410.06779 -2.6741092 -2.9673736 -1.9031927 -3.1517614 -410.06779 0 453400 -410.06779 -410.06779 -0.14841476 -0.26477587 0.058582371 -0.23905079 -410.06779 0 453500 -410.06779 -410.06779 -0.060701912 -0.12598478 -0.045083839 -0.011037118 -410.06779 0 453600 -410.06779 -410.06779 0.0025682726 0.010846083 0.00045580804 -0.0035970738 -410.06779 0 453641 -410.06779 -410.06779 0.014987181 0.023546867 0.0113373 0.010077377 -410.06779 0 Loop time of 0.584882 on 1 procs for 538 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.064101379 -410.067788555 -410.067788555 Force two-norm initial, final = 0.809712 2.45474e-05 Force max component initial, final = 0.759977 2.01582e-05 Final line search alpha, max atom move = 1 2.01582e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48578 | 0.48578 | 0.48578 | 0.0 | 83.06 Neigh | 0.033382 | 0.033382 | 0.033382 | 0.0 | 5.71 Comm | 0.017042 | 0.017042 | 0.017042 | 0.0 | 2.91 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.09 Other | | 0.04804 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 453641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453641 -410.13939 -410.13939 -244.04805 201.82722 -41.214247 -892.75711 -410.13939 0 453700 -410.14312 -410.14312 -8.0793386 -0.13496335 -5.8307621 -18.27229 -410.14312 0 453800 -410.14322 -410.14322 0.32691118 0.21967025 0.86121859 -0.10015529 -410.14322 0 453900 -410.14322 -410.14322 -0.057198472 0.56469913 -0.81992567 0.083631132 -410.14322 0 454000 -410.14322 -410.14322 -0.0018004936 0.010851072 -0.015224052 -0.0010285008 -410.14322 0 454100 -410.14322 -410.14322 2.2896462e-06 5.1699992e-07 7.0706052e-06 -7.1866642e-07 -410.14322 0 454129 -410.14322 -410.14322 1.0074509e-08 -1.1365012e-07 3.4220366e-07 -1.9833001e-07 -410.14322 0 Loop time of 0.567863 on 1 procs for 488 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.139385298 -410.1432217 -410.1432217 Force two-norm initial, final = 0.82037 3.61596e-10 Force max component initial, final = 0.764424 2.92957e-10 Final line search alpha, max atom move = 1 2.92957e-10 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46658 | 0.46658 | 0.46658 | 0.0 | 82.17 Neigh | 0.041791 | 0.041791 | 0.041791 | 0.0 | 7.36 Comm | 0.016272 | 0.016272 | 0.016272 | 0.0 | 2.87 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.08 Other | | 0.04265 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 454129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454129 -410.21273 -410.21273 -224.48087 208.88675 -33.526703 -848.80266 -410.21273 0 454200 -410.21625 -410.21625 -14.097066 -24.366308 -24.766646 6.8417571 -410.21625 0 454300 -410.21627 -410.21627 -0.44635005 -1.9483487 -4.1413606 4.7506591 -410.21627 0 454400 -410.21627 -410.21627 -0.0099795445 0.027226631 -0.027330614 -0.02983465 -410.21627 0 454500 -410.21627 -410.21627 0.00058016058 0.00079748067 0.00034459577 0.00059840529 -410.21627 0 454600 -410.21627 -410.21627 -1.6650863e-06 -3.8342578e-06 -6.2353894e-06 5.0743882e-06 -410.21627 0 454700 -410.21627 -410.21627 -1.6764509e-09 8.670659e-10 -1.447115e-09 -4.4493036e-09 -410.21627 0 454710 -410.21627 -410.21627 -1.0444243e-09 4.0478344e-09 2.75756e-09 -9.9386672e-09 -410.21627 0 Loop time of 0.639676 on 1 procs for 581 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 = -410.21273471 -410.216273333 -410.216273333 Force two-norm initial, final = 0.783303 1.6234e-11 Force max component initial, final = 0.726632 8.51004e-12 Final line search alpha, max atom move = 1 8.51004e-12 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5489 | 0.5489 | 0.5489 | 0.0 | 85.81 Neigh | 0.022978 | 0.022978 | 0.022978 | 0.0 | 3.59 Comm | 0.017014 | 0.017014 | 0.017014 | 0.0 | 2.66 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.09 Other | | 0.05011 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454710 -410.27762 -410.27762 -198.06134 182.19133 -28.827424 -747.54793 -410.27762 0 454800 -410.28037 -410.28037 -7.0923632 2.8673247 -16.041276 -8.1031387 -410.28037 0 454900 -410.28037 -410.28037 -2.0466292 -3.2133036 -2.294485 -0.63209911 -410.28037 0 455000 -410.28038 -410.28038 -3.5189444 -3.2753422 -3.3227027 -3.9587883 -410.28038 0 455100 -410.28038 -410.28038 -4.3437817 -1.889923 -5.9634023 -5.1780197 -410.28038 0 455200 -410.28038 -410.28038 -0.71691546 -0.38670338 -1.5153715 -0.24867154 -410.28038 0 455300 -410.28038 -410.28038 -0.29390563 -0.49587915 0.076171516 -0.46200927 -410.28038 0 455400 -410.28038 -410.28038 -0.010476468 -0.014280917 -0.015332931 -0.0018155572 -410.28038 0 455500 -410.28038 -410.28038 1.8971281e-05 -6.9353727e-05 -7.7456384e-05 0.00020372395 -410.28038 0 455570 -410.28038 -410.28038 1.4241319e-05 1.0169577e-05 5.9755029e-06 2.6578876e-05 -410.28038 0 Loop time of 0.886208 on 1 procs for 860 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 = -410.277619751 -410.280379827 -410.280379827 Force two-norm initial, final = 0.689164 2.68648e-08 Force max component initial, final = 0.639826 2.27536e-08 Final line search alpha, max atom move = 1 2.27536e-08 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76827 | 0.76827 | 0.76827 | 0.0 | 86.69 Neigh | 0.021192 | 0.021192 | 0.021192 | 0.0 | 2.39 Comm | 0.023567 | 0.023567 | 0.023567 | 0.0 | 2.66 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.09 Other | | 0.07223 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 45 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 : 455570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455570 -410.32718 -410.32718 -160.20056 121.7875 -27.721518 -574.66765 -410.32718 0 455600 -410.3287 -410.3287 -12.143205 -115.66023 53.171579 26.059037 -410.3287 0 455700 -410.3288 -410.3288 -0.56875913 -0.53499461 -1.0586812 -0.11260154 -410.3288 0 455800 -410.3288 -410.3288 -0.53221334 -0.17127111 -0.13823003 -1.2871389 -410.3288 0 455900 -410.3288 -410.3288 -0.19216396 -0.46056497 -0.075964161 -0.039962744 -410.3288 0 456000 -410.3288 -410.3288 -0.13777102 -0.013964721 0.22897809 -0.62832642 -410.3288 0 456100 -410.3288 -410.3288 0.027210839 0.037633607 0.010599954 0.033398956 -410.3288 0 456200 -410.3288 -410.3288 -0.00063498417 -0.0022834891 0.0002055061 0.00017303046 -410.3288 0 456300 -410.3288 -410.3288 1.3863017e-06 -9.8538853e-05 8.5629098e-05 1.706866e-05 -410.3288 0 456400 -410.3288 -410.3288 3.5438696e-07 3.1820328e-07 7.5706655e-07 -1.2108953e-08 -410.3288 0 456462 -410.3288 -410.3288 2.2154519e-09 1.3071133e-09 -2.7309643e-09 8.0702068e-09 -410.3288 0 Loop time of 0.899779 on 1 procs for 892 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.327178055 -410.328796665 -410.328796665 Force two-norm initial, final = 0.52616 1.21148e-11 Force max component initial, final = 0.491775 6.90721e-12 Final line search alpha, max atom move = 1 6.90721e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77311 | 0.77311 | 0.77311 | 0.0 | 85.92 Neigh | 0.025588 | 0.025588 | 0.025588 | 0.0 | 2.84 Comm | 0.025321 | 0.025321 | 0.025321 | 0.0 | 2.81 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.09 Other | | 0.07474 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 456462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456462 -410.35517 -410.35517 -103.81708 39.48252 -24.425386 -326.50837 -410.35517 0 456500 -410.35567 -410.35567 -2.020519 -5.2183904 -4.7552521 3.9120856 -410.35567 0 456600 -410.35569 -410.35569 -3.9650986 -2.7709386 -5.667807 -3.4565501 -410.35569 0 456700 -410.35569 -410.35569 0.6858096 0.81006936 -0.2801776 1.527537 -410.35569 0 456800 -410.35569 -410.35569 0.16536278 0.23437447 0.35010752 -0.088393657 -410.35569 0 456900 -410.35569 -410.35569 -0.014077857 -0.013825777 -0.015765472 -0.012642321 -410.35569 0 457000 -410.35569 -410.35569 1.7044469e-05 5.6414619e-05 -2.9536189e-05 2.4254976e-05 -410.35569 0 457100 -410.35569 -410.35569 -5.0323401e-07 -3.8574621e-07 -1.1195323e-06 -4.4235623e-09 -410.35569 0 457188 -410.35569 -410.35569 9.8152827e-09 8.5162495e-09 1.5559177e-08 5.3704215e-09 -410.35569 0 Loop time of 0.711204 on 1 procs for 726 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355171426 -410.355693479 -410.355693479 Force two-norm initial, final = 0.295229 1.92641e-11 Force max component initial, final = 0.279373 1.33121e-11 Final line search alpha, max atom move = 1 1.33121e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61655 | 0.61655 | 0.61655 | 0.0 | 86.69 Neigh | 0.015393 | 0.015393 | 0.015393 | 0.0 | 2.16 Comm | 0.019466 | 0.019466 | 0.019466 | 0.0 | 2.74 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.10 Other | | 0.05898 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 457188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457188 -410.35762 -410.35762 -29.801796 -49.782079 -13.136891 -26.486419 -410.35762 0 457200 -410.35765 -410.35765 -4.0481183 21.107379 -13.707506 -19.544228 -410.35765 0 457300 -410.35766 -410.35766 0.17235934 -0.17583001 1.0748388 -0.38193078 -410.35766 0 457400 -410.35766 -410.35766 0.48894103 -0.93287845 1.3230014 1.0767001 -410.35766 0 457500 -410.35766 -410.35766 0.18888826 0.37662951 0.01773063 0.17230465 -410.35766 0 457600 -410.35766 -410.35766 -0.018157533 -0.047060554 -0.1473387 0.13992666 -410.35766 0 457700 -410.35766 -410.35766 0.00029783045 0.00032463901 0.0002371546 0.00033169774 -410.35766 0 457800 -410.35766 -410.35766 1.0517656e-06 1.9784044e-06 -2.654692e-07 1.4423617e-06 -410.35766 0 457900 -410.35766 -410.35766 4.3384414e-08 7.8365455e-08 6.9260922e-08 -1.7473135e-08 -410.35766 0 457901 -410.35766 -410.35766 -2.426176e-09 -5.816691e-09 -6.0023312e-09 4.5404941e-09 -410.35766 0 Loop time of 0.797523 on 1 procs for 713 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.357617035 -410.357657135 -410.357657135 Force two-norm initial, final = 0.0552663 2.7107e-11 Force max component initial, final = 0.0425919 6.35612e-12 Final line search alpha, max atom move = 1 6.35612e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68498 | 0.68498 | 0.68498 | 0.0 | 85.89 Neigh | 0.00403 | 0.00403 | 0.00403 | 0.0 | 0.51 Comm | 0.025396 | 0.025396 | 0.025396 | 0.0 | 3.18 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.08 Other | | 0.08233 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457901 -410.33445 -410.33445 48.963149 -134.86041 6.1924289 275.55742 -410.33445 0 458000 -410.33489 -410.33489 2.2591164 2.0892695 2.5490159 2.1390638 -410.33489 0 458100 -410.33489 -410.33489 0.098731197 -0.18966269 0.33986703 0.14598925 -410.33489 0 458200 -410.33489 -410.33489 0.19505065 0.25706694 0.046509386 0.28157562 -410.33489 0 458300 -410.33489 -410.33489 0.00015632969 -0.00021179493 -0.00021541328 0.00089619728 -410.33489 0 458400 -410.33489 -410.33489 0.00013495422 0.00011935898 0.00010413926 0.00018136442 -410.33489 0 458500 -410.33489 -410.33489 7.0169547e-07 1.2748572e-06 1.6508766e-06 -8.2064737e-07 -410.33489 0 458546 -410.33489 -410.33489 -1.25267e-08 -2.8586539e-08 -3.2962838e-08 2.3969275e-08 -410.33489 0 Loop time of 0.68153 on 1 procs for 645 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 = -410.334448482 -410.334891523 -410.334891523 Force two-norm initial, final = 0.276236 4.57679e-11 Force max component initial, final = 0.235753 2.82017e-11 Final line search alpha, max atom move = 1 2.82017e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59874 | 0.59874 | 0.59874 | 0.0 | 87.85 Neigh | 0.009486 | 0.009486 | 0.009486 | 0.0 | 1.39 Comm | 0.017605 | 0.017605 | 0.017605 | 0.0 | 2.58 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.09 Other | | 0.055 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 458546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458546 -410.28971 -410.28971 116.67114 -206.04126 30.606028 525.44866 -410.28971 0 458600 -410.29109 -410.29109 -1.210405 9.9019342 -1.5646539 -11.968495 -410.29109 0 458700 -410.29113 -410.29113 -1.50569 -3.37097 -0.89994094 -0.24615922 -410.29113 0 458800 -410.29113 -410.29113 0.27413294 0.38172163 0.13784281 0.30283438 -410.29113 0 458900 -410.29113 -410.29113 -0.0017323594 -0.0027888146 -0.0022715977 -0.00013666571 -410.29113 0 459000 -410.29113 -410.29113 -3.6715871e-06 -0.00026274131 0.00025072425 1.0022991e-06 -410.29113 0 459031 -410.29113 -410.29113 2.6434796e-06 1.6081033e-05 -2.3556008e-05 1.5405414e-05 -410.29113 0 Loop time of 0.517614 on 1 procs for 485 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.289709877 -410.291133434 -410.291133434 Force two-norm initial, final = 0.508193 2.78706e-08 Force max component initial, final = 0.449565 2.01551e-08 Final line search alpha, max atom move = 1 2.01551e-08 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43104 | 0.43104 | 0.43104 | 0.0 | 83.27 Neigh | 0.028183 | 0.028183 | 0.028183 | 0.0 | 5.44 Comm | 0.015057 | 0.015057 | 0.015057 | 0.0 | 2.91 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.09 Other | | 0.04278 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459031 -410.2299 -410.2299 165.01461 -254.43025 55.419964 694.05412 -410.2299 0 459100 -410.23227 -410.23227 17.679387 -52.177982 109.67479 -4.458647 -410.23227 0 459200 -410.23231 -410.23231 0.26914486 0.27380139 -0.53047683 1.06411 -410.23231 0 459300 -410.23231 -410.23231 -0.0070158032 0.0043226045 -0.013564288 -0.011805726 -410.23231 0 459400 -410.23231 -410.23231 0.00050170305 0.00046507257 0.00046302855 0.00057700803 -410.23231 0 459500 -410.23231 -410.23231 -8.5678752e-09 -8.2905485e-08 -5.749359e-08 1.1469545e-07 -410.23231 0 459546 -410.23231 -410.23231 1.6423573e-08 1.2324717e-08 1.8899576e-08 1.8046426e-08 -410.23231 0 Loop time of 0.556672 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 = -410.229898485 -410.232305242 -410.232305242 Force two-norm initial, final = 0.667159 2.48777e-11 Force max component initial, final = 0.593875 1.61727e-11 Final line search alpha, max atom move = 1 1.61727e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46928 | 0.46928 | 0.46928 | 0.0 | 84.30 Neigh | 0.024571 | 0.024571 | 0.024571 | 0.0 | 4.41 Comm | 0.015872 | 0.015872 | 0.015872 | 0.0 | 2.85 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.09 Other | | 0.04635 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 459546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459546 -410.16198 -410.16198 197.48459 -271.97257 75.186211 789.24014 -410.16198 0 459600 -410.16497 -410.16497 -42.65712 -36.011009 -101.69517 9.7348203 -410.16497 0 459700 -410.16501 -410.16501 0.11432934 0.39412934 -0.66513789 0.61399657 -410.16501 0 459800 -410.16502 -410.16502 0.036436335 0.21816288 -0.20881279 0.099958919 -410.16502 0 459900 -410.16502 -410.16502 -0.00096787435 0.0024904778 -0.0016937528 -0.003700348 -410.16502 0 460000 -410.16502 -410.16502 -0.00096211789 -0.00080843361 -0.00057919506 -0.001498725 -410.16502 0 460100 -410.16502 -410.16502 -1.7288815e-07 3.9263885e-07 -1.9845362e-06 1.0732328e-06 -410.16502 0 460200 -410.16502 -410.16502 5.9432255e-09 7.6205658e-09 4.8941109e-09 5.3149998e-09 -410.16502 0 460218 -410.16502 -410.16502 -2.4703769e-09 -7.2572455e-09 -2.3458665e-09 2.1919813e-09 -410.16502 0 Loop time of 0.703128 on 1 procs for 672 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.161983422 -410.165015297 -410.165015297 Force two-norm initial, final = 0.754757 7.71115e-12 Force max component initial, final = 0.675408 6.21311e-12 Final line search alpha, max atom move = 1 6.21311e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.598 | 0.598 | 0.598 | 0.0 | 85.05 Neigh | 0.026629 | 0.026629 | 0.026629 | 0.0 | 3.79 Comm | 0.01979 | 0.01979 | 0.01979 | 0.0 | 2.81 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.09 Other | | 0.05794 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 460218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460218 -410.09242 -410.09242 220.50091 -255.34171 86.433982 830.41046 -410.09242 0 460300 -410.09561 -410.09561 -4.9218151 -4.4482641 -3.089626 -7.2275552 -410.09561 0 460400 -410.09563 -410.09563 -4.2466547 -4.8459571 -5.4085154 -2.4854917 -410.09563 0 460500 -410.09564 -410.09564 0.15420662 2.1017231 -1.4273702 -0.21173306 -410.09564 0 460600 -410.09564 -410.09564 0.46375926 0.54377311 1.0253309 -0.17782624 -410.09564 0 460700 -410.09564 -410.09564 -0.043352177 -0.031056819 0.00624545 -0.10524516 -410.09564 0 460791 -410.09564 -410.09564 0.0019348859 -0.011728012 0.0063340828 0.011198587 -410.09564 0 Loop time of 0.595986 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 = -410.092416728 -410.095640531 -410.095640531 Force two-norm initial, final = 0.78561 2.87312e-05 Force max component initial, final = 0.71075 1.00422e-05 Final line search alpha, max atom move = 1 1.00422e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49921 | 0.49921 | 0.49921 | 0.0 | 83.76 Neigh | 0.030877 | 0.030877 | 0.030877 | 0.0 | 5.18 Comm | 0.017039 | 0.017039 | 0.017039 | 0.0 | 2.86 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.09 Other | | 0.04823 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 460791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460791 -410.02671 -410.02671 234.67908 -207.65459 88.401974 823.28986 -410.02671 0 460800 -410.02904 -410.02904 -201.22247 -412.77195 99.959595 -290.85504 -410.02904 0 460900 -410.02973 -410.02973 -0.0087084119 0.72612137 -1.1009135 0.3486669 -410.02973 0 461000 -410.02974 -410.02974 -1.2525798 -1.3737896 0.52742722 -2.911377 -410.02974 0 461100 -410.02974 -410.02974 -0.10042022 -0.24358932 0.012667553 -0.070338895 -410.02974 0 461200 -410.02974 -410.02974 0.0030486085 -0.022267864 0.065933611 -0.034519922 -410.02974 0 461300 -410.02974 -410.02974 3.6579743e-05 -5.3935481e-06 -0.00010098111 0.00021611389 -410.02974 0 461400 -410.02974 -410.02974 4.8145701e-07 7.7112003e-07 1.0957558e-06 -4.2250483e-07 -410.02974 0 461500 -410.02974 -410.02974 6.9719916e-08 -6.6783548e-08 2.3319466e-07 4.274864e-08 -410.02974 0 461527 -410.02974 -410.02974 1.215217e-07 1.1885559e-07 1.2874725e-07 1.1696225e-07 -410.02974 0 Loop time of 0.763416 on 1 procs for 736 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.026714145 -410.029735336 -410.029735336 Force two-norm initial, final = 0.767006 1.84998e-10 Force max component initial, final = 0.70478 1.10232e-10 Final line search alpha, max atom move = 1 1.10232e-10 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65557 | 0.65557 | 0.65557 | 0.0 | 85.87 Neigh | 0.020966 | 0.020966 | 0.020966 | 0.0 | 2.75 Comm | 0.021335 | 0.021335 | 0.021335 | 0.0 | 2.79 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.10 Other | | 0.06462 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 461527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461527 -409.969 -409.969 239.88634 -132.65024 84.055907 768.25335 -409.969 0 461600 -409.9715 -409.9715 6.8070813 7.8575083 0.38669526 12.17704 -409.9715 0 461700 -409.97152 -409.97152 -0.66833748 -0.81385768 -0.40499577 -0.78615899 -409.97152 0 461800 -409.97152 -409.97152 -0.45385289 -0.95051322 0.086090013 -0.49713546 -409.97152 0 461900 -409.97152 -409.97152 -0.032815848 -0.2390481 0.21137744 -0.070776893 -409.97152 0 461997 -409.97152 -409.97152 0.078237665 0.047648512 0.14376141 0.043303072 -409.97152 0 Loop time of 0.491707 on 1 procs for 470 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 = -409.968999181 -409.971522163 -409.971522163 Force two-norm initial, final = 0.703594 0.000140411 Force max component initial, final = 0.657794 0.000123114 Final line search alpha, max atom move = 1 0.000123114 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41165 | 0.41165 | 0.41165 | 0.0 | 83.72 Neigh | 0.02459 | 0.02459 | 0.02459 | 0.0 | 5.00 Comm | 0.014132 | 0.014132 | 0.014132 | 0.0 | 2.87 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.09 Other | | 0.0408 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4225 ave 4225 max 4225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 51 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 : 461997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461997 -409.92179 -409.92179 227.82649 -57.783665 73.916606 667.34652 -409.92179 0 462000 -409.92218 -409.92218 492.14293 396.65302 162.6914 917.08436 -409.92218 0 462100 -409.92363 -409.92363 -11.492818 -34.649301 -1.1905305 1.3613762 -409.92363 0 462200 -409.92364 -409.92364 1.7701759 -0.31612477 3.1168307 2.5098217 -409.92364 0 462300 -409.92364 -409.92364 -0.34069577 -0.84930746 -0.60765597 0.43487612 -409.92364 0 462400 -409.92364 -409.92364 -0.055777896 -0.068284338 -0.05487513 -0.044174219 -409.92364 0 462500 -409.92364 -409.92364 -3.3668308e-06 9.1344906e-05 -0.00021475719 0.00011331179 -409.92364 0 462594 -409.92364 -409.92364 3.1631881e-06 6.4821334e-06 2.2728717e-06 7.3455936e-07 -409.92364 0 Loop time of 0.624199 on 1 procs for 597 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.921790617 -409.923637502 -409.923637502 Force two-norm initial, final = 0.603872 8.63738e-09 Force max component initial, final = 0.571511 5.5527e-09 Final line search alpha, max atom move = 1 5.5527e-09 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51714 | 0.51714 | 0.51714 | 0.0 | 82.85 Neigh | 0.037289 | 0.037289 | 0.037289 | 0.0 | 5.97 Comm | 0.018306 | 0.018306 | 0.018306 | 0.0 | 2.93 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.10 Other | | 0.05075 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462594 -409.88616 -409.88616 189.1289 -19.254868 56.230248 530.41133 -409.88616 0 462600 -409.88695 -409.88695 19.295711 61.363032 9.9141925 -13.390093 -409.88695 0 462700 -409.88729 -409.88729 1.8250098 2.1787593 2.1800057 1.1162644 -409.88729 0 462800 -409.88729 -409.88729 0.62573948 0.57517813 0.61642398 0.68561632 -409.88729 0 462900 -409.88729 -409.88729 0.018897103 -0.10084778 0.018105036 0.13943405 -409.88729 0 463000 -409.88729 -409.88729 -0.019326687 -0.014405553 -0.016003308 -0.027571199 -409.88729 0 463100 -409.88729 -409.88729 -8.3521795e-07 2.1706479e-07 -2.4577639e-06 -2.6495478e-07 -409.88729 0 463181 -409.88729 -409.88729 -5.7605632e-08 -2.2769486e-07 -5.6143717e-08 1.1102168e-07 -409.88729 0 Loop time of 0.617249 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 = -409.886156243 -409.887289035 -409.887289035 Force two-norm initial, final = 0.477203 2.30445e-10 Force max component initial, final = 0.454329 1.95072e-10 Final line search alpha, max atom move = 1 1.95072e-10 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51738 | 0.51738 | 0.51738 | 0.0 | 83.82 Neigh | 0.030088 | 0.030088 | 0.030088 | 0.0 | 4.87 Comm | 0.017885 | 0.017885 | 0.017885 | 0.0 | 2.90 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.10 Other | | 0.05117 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 463181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463181 -409.86242 -409.86242 131.08945 -17.025601 35.170165 375.12379 -409.86242 0 463200 -409.86288 -409.86288 -61.943069 -34.316045 -91.240242 -60.272919 -409.86288 0 463300 -409.86295 -409.86295 0.018667247 0.27615468 -0.51953491 0.29938197 -409.86295 0 463400 -409.86295 -409.86295 0.012136254 0.0098565217 -0.051881564 0.078433805 -409.86295 0 463500 -409.86295 -409.86295 0.0020605905 -0.021104267 0.023012838 0.004273201 -409.86295 0 463600 -409.86295 -409.86295 -9.0536793e-06 1.0719159e-05 9.9236381e-06 -4.7803835e-05 -409.86295 0 463700 -409.86295 -409.86295 -1.2284506e-07 -2.2938118e-07 -1.3500478e-07 -4.1492041e-09 -409.86295 0 463800 -409.86295 -409.86295 -1.8226382e-08 -2.469765e-08 -2.7485982e-08 -2.495513e-09 -409.86295 0 463802 -409.86295 -409.86295 -5.1234079e-08 -1.2601738e-08 -1.0139101e-07 -3.9709488e-08 -409.86295 0 Loop time of 0.5962 on 1 procs for 621 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.862415443 -409.862948921 -409.862948921 Force two-norm initial, final = 0.335708 9.84495e-11 Force max component initial, final = 0.321368 8.68724e-11 Final line search alpha, max atom move = 1 8.68724e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51425 | 0.51425 | 0.51425 | 0.0 | 86.25 Neigh | 0.01488 | 0.01488 | 0.01488 | 0.0 | 2.50 Comm | 0.016701 | 0.016701 | 0.016701 | 0.0 | 2.80 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.09 Other | | 0.04969 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463802 -409.85092 -409.85092 76.941299 -5.9870925 17.758942 219.05205 -409.85092 0 463900 -409.85107 -409.85107 -1.1337975 0.43043595 -4.2135116 0.38168302 -409.85107 0 464000 -409.85107 -409.85107 -0.16507669 -0.50738515 0.45418725 -0.44203217 -409.85107 0 464100 -409.85107 -409.85107 -0.062526313 0.19155068 -0.14513842 -0.2339912 -409.85107 0 464200 -409.85107 -409.85107 -0.018972346 -0.018182666 -0.018291347 -0.020443026 -409.85107 0 Loop time of 0.395882 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 = -409.850916478 -409.851072539 -409.851072539 Force two-norm initial, final = 0.193882 2.85017e-05 Force max component initial, final = 0.187683 1.75151e-05 Final line search alpha, max atom move = 1 1.75151e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33751 | 0.33751 | 0.33751 | 0.0 | 85.26 Neigh | 0.013444 | 0.013444 | 0.013444 | 0.0 | 3.40 Comm | 0.01134 | 0.01134 | 0.01134 | 0.0 | 2.86 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.09 Other | | 0.03318 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4246 ave 4246 max 4246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 464200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464200 -409.85197 -409.85197 34.03771 30.894317 4.5342843 66.684528 -409.85197 0 464300 -409.85199 -409.85199 -0.039099088 -2.3273094 1.5233925 0.6866197 -409.85199 0 464400 -409.85199 -409.85199 0.024110864 0.0046633202 0.043889955 0.023779318 -409.85199 0 464500 -409.85199 -409.85199 0.0010568684 0.0025328966 -0.00058912356 0.0012268321 -409.85199 0 464600 -409.85199 -409.85199 -4.9836799e-06 0.00013002946 -3.5635503e-07 -0.00014462415 -409.85199 0 464700 -409.85199 -409.85199 -2.8504922e-08 -2.9752439e-07 1.333105e-07 7.8699121e-08 -409.85199 0 464800 -409.85199 -409.85199 -1.9274255e-09 -4.805551e-09 -6.2910155e-09 5.3142901e-09 -409.85199 0 464833 -409.85199 -409.85199 4.5144028e-09 7.0735085e-09 7.0406796e-09 -5.7097961e-10 -409.85199 0 Loop time of 0.616014 on 1 procs for 633 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.851971547 -409.851986552 -409.851986552 Force two-norm initial, final = 0.0645202 1.02499e-11 Force max component initial, final = 0.0571389 6.06104e-12 Final line search alpha, max atom move = 1 6.06104e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53923 | 0.53923 | 0.53923 | 0.0 | 87.54 Neigh | 0.0061636 | 0.0061636 | 0.0061636 | 0.0 | 1.00 Comm | 0.016895 | 0.016895 | 0.016895 | 0.0 | 2.74 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.10 Other | | 0.05299 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 464833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464833 -409.86524 -409.86524 -16.218751 54.297751 -9.3853483 -93.568655 -409.86524 0 464900 -409.86535 -409.86535 -6.8353188 -6.860675 -11.142454 -2.5028276 -409.86535 0 465000 -409.86535 -409.86535 -0.43527737 -2.0540307 1.4613062 -0.71310764 -409.86535 0 465100 -409.86535 -409.86535 0.4724834 0.39962934 0.7000966 0.31772425 -409.86535 0 465200 -409.86535 -409.86535 0.014766776 -0.040843307 -0.045257536 0.13040117 -409.86535 0 465300 -409.86535 -409.86535 5.8893907e-07 -5.9614202e-05 -2.6301212e-05 8.7682232e-05 -409.86535 0 465400 -409.86535 -409.86535 1.4831275e-06 2.0508531e-06 1.8320799e-06 5.6644967e-07 -409.86535 0 465500 -409.86535 -409.86535 -4.8404687e-09 -1.8119269e-08 -7.3589349e-09 1.0956798e-08 -409.86535 0 465530 -409.86535 -409.86535 -1.5863695e-09 2.5629638e-09 4.4733027e-10 -7.7694026e-09 -409.86535 0 Loop time of 0.686871 on 1 procs for 697 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.865244751 -409.865350127 -409.865350127 Force two-norm initial, final = 0.104067 7.60245e-12 Force max component initial, final = 0.0801766 6.65752e-12 Final line search alpha, max atom move = 1 6.65752e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59996 | 0.59996 | 0.59996 | 0.0 | 87.35 Neigh | 0.0083575 | 0.0083575 | 0.0083575 | 0.0 | 1.22 Comm | 0.01891 | 0.01891 | 0.01891 | 0.0 | 2.75 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.09 Other | | 0.05888 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 465530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465530 -409.88997 -409.88997 -84.954041 41.967409 -27.882253 -268.94728 -409.88997 0 465600 -409.89042 -409.89042 0.27845021 -3.8121748 -4.3982415 9.0457669 -409.89042 0 465700 -409.89043 -409.89043 -0.15369305 -0.45298793 -0.10439223 0.096301016 -409.89043 0 465800 -409.89043 -409.89043 -0.17522447 -0.9589973 0.6456741 -0.2123502 -409.89043 0 465900 -409.89043 -409.89043 0.059208232 0.049814472 -0.012787769 0.14059799 -409.89043 0 466000 -409.89043 -409.89043 0.0039164804 0.0071869483 -0.0088201582 0.013382651 -409.89043 0 466100 -409.89043 -409.89043 1.2138209e-05 2.2999636e-05 -7.0766943e-06 2.0491686e-05 -409.89043 0 466200 -409.89043 -409.89043 1.9120354e-08 4.2688975e-08 1.0538637e-07 -9.0714281e-08 -409.89043 0 466219 -409.89043 -409.89043 -3.1219236e-08 -1.7609519e-07 2.3826671e-07 -1.5582922e-07 -409.89043 0 Loop time of 0.691864 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 = -409.889968208 -409.890426102 -409.890426102 Force two-norm initial, final = 0.251261 2.97161e-10 Force max component initial, final = 0.230449 2.04144e-10 Final line search alpha, max atom move = 1 2.04144e-10 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59622 | 0.59622 | 0.59622 | 0.0 | 86.18 Neigh | 0.016138 | 0.016138 | 0.016138 | 0.0 | 2.33 Comm | 0.019352 | 0.019352 | 0.019352 | 0.0 | 2.80 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.09 Other | | 0.05941 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 466219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466219 -409.92576 -409.92576 -153.72579 32.326942 -47.721459 -445.78287 -409.92576 0 466300 -409.92681 -409.92681 -5.5586698 -4.8683912 -15.550589 3.7429705 -409.92681 0 466400 -409.92682 -409.92682 -1.4938754 -1.463142 -1.6187759 -1.3997083 -409.92682 0 466500 -409.92682 -409.92682 -1.0231834 -0.66381761 -1.5142511 -0.89148164 -409.92682 0 466600 -409.92682 -409.92682 -0.091409115 -0.72621433 -0.51743395 0.96942093 -409.92682 0 466700 -409.92682 -409.92682 -0.0029694844 -0.042871785 0.010182526 0.023780806 -409.92682 0 466800 -409.92682 -409.92682 -0.0004618742 -0.002096277 0.00023451828 0.00047613614 -409.92682 0 466900 -409.92682 -409.92682 -0.00035881448 -0.001039225 0.00028484249 -0.00032206097 -409.92682 0 467000 -409.92682 -409.92682 2.5919612e-08 5.8938689e-08 2.707628e-08 -8.2561345e-09 -409.92682 0 467071 -409.92682 -409.92682 -1.2395633e-08 -1.1591731e-08 -7.3411622e-09 -1.8254005e-08 -409.92682 0 Loop time of 0.807526 on 1 procs for 852 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.925755509 -409.92681668 -409.92681668 Force two-norm initial, final = 0.407182 2.00855e-11 Force max component initial, final = 0.38194 1.56404e-11 Final line search alpha, max atom move = 1 1.56404e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69852 | 0.69852 | 0.69852 | 0.0 | 86.50 Neigh | 0.017208 | 0.017208 | 0.017208 | 0.0 | 2.13 Comm | 0.022648 | 0.022648 | 0.022648 | 0.0 | 2.80 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.10 Other | | 0.0682 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 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 : 467071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467071 -409.97251 -409.97251 -199.29314 63.692525 -61.687828 -599.88412 -409.97251 0 467100 -409.97418 -409.97418 13.384305 27.833329 17.002429 -4.6828429 -409.97418 0 467200 -409.9743 -409.9743 0.5159385 1.492756 0.21284258 -0.15778309 -409.9743 0 467300 -409.9743 -409.9743 -0.88234428 -0.37804454 -1.749041 -0.51994729 -409.9743 0 467400 -409.9743 -409.9743 -0.36407252 -0.77621972 0.10588086 -0.4218787 -409.9743 0 467500 -409.9743 -409.9743 -0.10474511 -0.064772588 -0.11864936 -0.13081338 -409.9743 0 467600 -409.9743 -409.9743 0.05117124 0.079157018 0.11358761 -0.039230907 -409.9743 0 467700 -409.9743 -409.9743 -0.00056127558 -0.0020358259 -0.011310587 0.011662586 -409.9743 0 467800 -409.9743 -409.9743 2.0193873e-05 0.00027564737 0.00029098742 -0.00050605317 -409.9743 0 467900 -409.9743 -409.9743 -1.0592215e-05 -1.5222462e-05 -5.9161489e-06 -1.0638033e-05 -409.9743 0 468000 -409.9743 -409.9743 7.2816213e-09 1.1731204e-09 7.6757143e-09 1.2996029e-08 -409.9743 0 468100 -409.9743 -409.9743 3.8973339e-09 2.7971831e-09 -5.3330138e-09 1.4227832e-08 -409.9743 0 468132 -409.9743 -409.9743 -4.5853484e-09 2.1444503e-10 -1.077321e-08 -3.1972806e-09 -409.9743 0 Loop time of 1.11047 on 1 procs for 1061 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 = -409.972510685 -409.97430285 -409.97430285 Force two-norm initial, final = 0.545914 9.67873e-12 Force max component initial, final = 0.513897 9.22726e-12 Final line search alpha, max atom move = 1 9.22726e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96144 | 0.96144 | 0.96144 | 0.0 | 86.58 Neigh | 0.029181 | 0.029181 | 0.029181 | 0.0 | 2.63 Comm | 0.029479 | 0.029479 | 0.029479 | 0.0 | 2.65 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.09 Other | | 0.08911 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468132 -410.02939 -410.02939 -219.95453 122.64 -68.527988 -713.9756 -410.02939 0 468200 -410.03183 -410.03183 -46.22084 -31.358619 -50.562103 -56.741799 -410.03183 0 468300 -410.03187 -410.03187 -2.274747 -2.6106784 -1.5319478 -2.6816148 -410.03187 0 468400 -410.03187 -410.03187 -0.43963899 -1.10379 0.010411376 -0.22553834 -410.03187 0 468500 -410.03187 -410.03187 0.22766379 0.13027423 0.017258712 0.53545844 -410.03187 0 468600 -410.03187 -410.03187 1.4392586e-05 0.00098358455 0.00082705006 -0.0017674568 -410.03187 0 468659 -410.03187 -410.03187 -8.7344984e-06 -4.4685075e-05 2.5021506e-05 -6.5399264e-06 -410.03187 0 Loop time of 0.544011 on 1 procs for 527 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.029388559 -410.031871094 -410.031871094 Force two-norm initial, final = 0.653103 1.29672e-07 Force max component initial, final = 0.611521 3.82603e-08 Final line search alpha, max atom move = 1 3.82603e-08 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45246 | 0.45246 | 0.45246 | 0.0 | 83.17 Neigh | 0.029563 | 0.029563 | 0.029563 | 0.0 | 5.43 Comm | 0.016133 | 0.016133 | 0.016133 | 0.0 | 2.97 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.09 Other | | 0.04528 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 468659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468659 -410.09403 -410.09403 -225.73063 175.75187 -71.517297 -781.42647 -410.09403 0 468700 -410.09689 -410.09689 -7.3847364 -69.711886 -86.824949 134.38263 -410.09689 0 468800 -410.097 -410.097 -2.6627172 -0.084468476 -5.7608715 -2.1428117 -410.097 0 468900 -410.09702 -410.09702 0.15122474 1.1652576 3.5157875 -4.2273709 -410.09702 0 469000 -410.09702 -410.09702 0.38910092 1.0274592 -0.57980443 0.71964793 -410.09702 0 469100 -410.09702 -410.09702 -0.089773575 -0.53309307 0.039746261 0.22402609 -410.09702 0 469200 -410.09702 -410.09702 -0.015443458 0.0060409175 -0.013701428 -0.038669865 -410.09702 0 469300 -410.09702 -410.09702 -0.0032221729 -0.0048461681 -0.0011863129 -0.0036340378 -410.09702 0 469400 -410.09702 -410.09702 7.1396037e-06 2.7271094e-05 -9.792681e-06 3.9403976e-06 -410.09702 0 469500 -410.09702 -410.09702 -4.0194694e-09 -5.9189087e-09 -1.6953546e-08 1.0814047e-08 -410.09702 0 469548 -410.09702 -410.09702 5.4536601e-09 6.7235312e-10 3.9389447e-09 1.1749682e-08 -410.09702 0 Loop time of 0.908841 on 1 procs for 889 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.094034891 -410.097021936 -410.097021936 Force two-norm initial, final = 0.720861 1.1118e-11 Force max component initial, final = 0.669157 1.00632e-11 Final line search alpha, max atom move = 1 1.00632e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75029 | 0.75029 | 0.75029 | 0.0 | 82.55 Neigh | 0.055256 | 0.055256 | 0.055256 | 0.0 | 6.08 Comm | 0.026995 | 0.026995 | 0.026995 | 0.0 | 2.97 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.09 Other | | 0.0753 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 469548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469548 -410.16247 -410.16247 -221.26594 209.16586 -71.328112 -801.63557 -410.16247 0 469600 -410.16557 -410.16557 -34.175801 -132.44683 -80.585446 110.50487 -410.16557 0 469700 -410.16565 -410.16565 -6.8016929 -4.4987921 -6.5462619 -9.3600246 -410.16565 0 469800 -410.16565 -410.16565 -0.24773056 -0.95774736 0.67949586 -0.46494017 -410.16565 0 469900 -410.16565 -410.16565 -0.036167635 -0.038284469 0.0059850369 -0.076203474 -410.16565 0 469985 -410.16565 -410.16565 0.00060635031 0.00051748922 0.0010302445 0.0002713172 -410.16565 0 Loop time of 0.499884 on 1 procs for 437 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.162470103 -410.165652329 -410.165652329 Force two-norm initial, final = 0.744959 1.44442e-06 Force max component initial, final = 0.686322 8.81905e-07 Final line search alpha, max atom move = 1 8.81905e-07 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42663 | 0.42663 | 0.42663 | 0.0 | 85.35 Neigh | 0.02126 | 0.02126 | 0.02126 | 0.0 | 4.25 Comm | 0.013204 | 0.013204 | 0.013204 | 0.0 | 2.64 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.09 Other | | 0.03826 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469985 -410.22928 -410.22928 -204.08559 224.46273 -66.163543 -770.55596 -410.22928 0 470000 -410.23191 -410.23191 55.624313 48.04234 67.28627 51.544329 -410.23191 0 470100 -410.23223 -410.23223 0.10524457 0.14252465 -0.592626 0.76583507 -410.23223 0 470200 -410.23224 -410.23224 0.094481919 -0.089150994 0.30920621 0.06339054 -410.23224 0 470300 -410.23224 -410.23224 0.040259248 0.060884323 -0.067219391 0.12711281 -410.23224 0 470400 -410.23224 -410.23224 0.0018757553 -0.022195114 -0.006405128 0.034227508 -410.23224 0 470500 -410.23224 -410.23224 3.190069e-05 -0.00027051418 -3.0801489e-05 0.00039701774 -410.23224 0 470512 -410.23224 -410.23224 5.3312438e-06 2.8690621e-06 1.4446094e-05 -1.3214245e-06 -410.23224 0 Loop time of 0.628711 on 1 procs for 527 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.2292818 -410.232236197 -410.232236197 Force two-norm initial, final = 0.720592 5.58326e-08 Force max component initial, final = 0.659584 1.56889e-08 Final line search alpha, max atom move = 1 1.56889e-08 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51306 | 0.51306 | 0.51306 | 0.0 | 81.60 Neigh | 0.041592 | 0.041592 | 0.041592 | 0.0 | 6.62 Comm | 0.031153 | 0.031153 | 0.031153 | 0.0 | 4.96 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.08 Other | | 0.04231 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 55 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 : 470512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470512 -410.28789 -410.28789 -171.87777 216.73983 -56.457815 -675.91533 -410.28789 0 470600 -410.29012 -410.29012 -1.3047265 -1.057831 -5.6343607 2.7780123 -410.29012 0 470700 -410.29014 -410.29014 1.1635057 4.5443403 -2.7364532 1.68263 -410.29014 0 470800 -410.29014 -410.29014 0.1718445 0.63765034 -0.31626298 0.19414614 -410.29014 0 470900 -410.29014 -410.29014 -0.004740794 -0.0064940983 -0.0035316187 -0.0041966649 -410.29014 0 471000 -410.29014 -410.29014 -0.00015961653 -0.00032647095 -0.00097271709 0.00082033845 -410.29014 0 471100 -410.29014 -410.29014 -3.1674084e-07 -3.971295e-06 3.5442739e-06 -5.2320139e-07 -410.29014 0 471200 -410.29014 -410.29014 2.8488631e-07 2.6667936e-07 3.6785829e-07 2.2012128e-07 -410.29014 0 471222 -410.29014 -410.29014 -1.3380838e-08 -5.7579513e-09 2.2158219e-08 -5.6542783e-08 -410.29014 0 Loop time of 0.711105 on 1 procs for 710 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.287887741 -410.290140902 -410.290140902 Force two-norm initial, final = 0.63586 5.49025e-11 Force max component initial, final = 0.578471 4.84008e-11 Final line search alpha, max atom move = 1 4.84008e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59973 | 0.59973 | 0.59973 | 0.0 | 84.34 Neigh | 0.030407 | 0.030407 | 0.030407 | 0.0 | 4.28 Comm | 0.02058 | 0.02058 | 0.02058 | 0.0 | 2.89 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.09 Other | | 0.05958 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 471222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471222 -410.33111 -410.33111 -122.2261 181.05803 -44.400737 -503.33559 -410.33111 0 471300 -410.3323 -410.3323 15.507884 24.187381 9.6335233 12.702748 -410.3323 0 471400 -410.33232 -410.33232 2.4558924 3.7226505 -0.29636471 3.9413914 -410.33232 0 471500 -410.33233 -410.33233 4.1879253 11.206515 -1.7381159 3.0953765 -410.33233 0 471600 -410.33233 -410.33233 0.096844122 -0.87904451 2.0029031 -0.83332627 -410.33233 0 471700 -410.33233 -410.33233 0.20447955 0.19399603 0.27117381 0.14826882 -410.33233 0 471800 -410.33233 -410.33233 0.064736653 0.089290384 0.036719174 0.068200401 -410.33233 0 471900 -410.33233 -410.33233 0.019210809 0.024245934 0.012385096 0.021001397 -410.33233 0 472000 -410.33233 -410.33233 4.5062798e-05 0.00010468816 -5.8284986e-06 3.6328729e-05 -410.33233 0 472100 -410.33233 -410.33233 -2.3827159e-08 3.099143e-07 -9.4815701e-07 5.6676123e-07 -410.33233 0 472106 -410.33233 -410.33233 -1.691035e-08 1.4582737e-07 -2.3950838e-07 4.2949956e-08 -410.33233 0 Loop time of 0.897937 on 1 procs for 884 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.331105606 -410.332329235 -410.332329235 Force two-norm initial, final = 0.477931 2.65159e-10 Force max component initial, final = 0.430708 2.04938e-10 Final line search alpha, max atom move = 1 2.04938e-10 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76512 | 0.76512 | 0.76512 | 0.0 | 85.21 Neigh | 0.029529 | 0.029529 | 0.029529 | 0.0 | 3.29 Comm | 0.025587 | 0.025587 | 0.025587 | 0.0 | 2.85 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.10 Other | | 0.07663 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 472106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472106 -410.35247 -410.35247 -56.590802 116.74863 -32.661305 -253.85973 -410.35247 0 472200 -410.35278 -410.35278 3.1290596 4.7021308 1.2449153 3.4401325 -410.35278 0 472300 -410.35278 -410.35278 -0.24358484 1.7449812 -1.720977 -0.75475874 -410.35278 0 472400 -410.35278 -410.35278 -0.4834583 -1.5026661 -0.1065657 0.15885691 -410.35278 0 472500 -410.35278 -410.35278 -0.0015096782 0.088868215 -0.14349258 0.050095325 -410.35278 0 472600 -410.35278 -410.35278 -0.00059145646 -0.004998132 -0.002123146 0.0053469085 -410.35278 0 472700 -410.35278 -410.35278 4.1235524e-06 9.0089982e-06 4.7664774e-06 -1.4048183e-06 -410.35278 0 472800 -410.35278 -410.35278 5.3427662e-07 1.2652859e-06 -1.7767334e-07 5.1521728e-07 -410.35278 0 472891 -410.35278 -410.35278 -2.9852535e-08 -1.8270033e-09 -4.0741373e-08 -4.6989228e-08 -410.35278 0 Loop time of 0.772583 on 1 procs for 785 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.352474136 -410.35278479 -410.35278479 Force two-norm initial, final = 0.249281 5.48302e-11 Force max component initial, final = 0.217207 4.02085e-11 Final line search alpha, max atom move = 1 4.02085e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66029 | 0.66029 | 0.66029 | 0.0 | 85.47 Neigh | 0.023126 | 0.023126 | 0.023126 | 0.0 | 2.99 Comm | 0.022043 | 0.022043 | 0.022043 | 0.0 | 2.85 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.10 Other | | 0.06624 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 472891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472891 -410.3482 -410.3482 19.065057 32.031962 -21.203937 46.367144 -410.3482 0 472900 -410.34825 -410.34825 -10.686842 -37.252769 36.288507 -31.096264 -410.34825 0 473000 -410.34826 -410.34826 2.9466661 4.849665 3.9051187 0.085214505 -410.34826 0 473100 -410.34827 -410.34827 1.2420255 0.60980648 0.50199406 2.6142758 -410.34827 0 473200 -410.34827 -410.34827 0.7736662 1.0039985 1.8927434 -0.57574328 -410.34827 0 473300 -410.34827 -410.34827 -0.2811062 -0.38443174 -0.43833185 -0.020554997 -410.34827 0 473400 -410.34827 -410.34827 -0.0027762996 0.015018785 0.023098293 -0.046445977 -410.34827 0 473500 -410.34827 -410.34827 -0.004278019 -0.0039830583 -0.0054109623 -0.0034400365 -410.34827 0 473600 -410.34827 -410.34827 -1.514582e-07 -1.0522923e-06 3.0399134e-06 -2.4419958e-06 -410.34827 0 473700 -410.34827 -410.34827 -2.254794e-09 -3.3322672e-08 1.672298e-08 9.8353094e-09 -410.34827 0 473702 -410.34827 -410.34827 -6.1378212e-09 -2.803393e-09 -7.0477715e-09 -8.5622991e-09 -410.34827 0 Loop time of 0.789746 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 = -410.348203275 -410.348265704 -410.348265704 Force two-norm initial, final = 0.0612886 1.31711e-11 Force max component initial, final = 0.0396707 7.32569e-12 Final line search alpha, max atom move = 1 7.32569e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69238 | 0.69238 | 0.69238 | 0.0 | 87.67 Neigh | 0.0054612 | 0.0054612 | 0.0054612 | 0.0 | 0.69 Comm | 0.021611 | 0.021611 | 0.021611 | 0.0 | 2.74 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.10 Other | | 0.06937 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 473702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473702 -410.31863 -410.31863 92.91378 -60.923068 -9.2756684 348.94008 -410.31863 0 473800 -410.31931 -410.31931 -1.914259 -1.6565039 -2.5993957 -1.4868774 -410.31931 0 473900 -410.31932 -410.31932 0.072149873 0.15024872 -0.032737524 0.098938425 -410.31932 0 474000 -410.31932 -410.31932 0.0022871939 0.033706077 -0.014464598 -0.012379898 -410.31932 0 474100 -410.31932 -410.31932 -0.00043401487 0.071433538 0.0083754932 -0.081111076 -410.31932 0 474142 -410.31932 -410.31932 0.00082376113 0.0010823004 0.0013238939 6.5089061e-05 -410.31932 0 Loop time of 0.444548 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 = -410.318625672 -410.319316025 -410.319316025 Force two-norm initial, final = 0.322052 1.47028e-06 Force max component initial, final = 0.29855 1.1328e-06 Final line search alpha, max atom move = 1 1.1328e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37396 | 0.37396 | 0.37396 | 0.0 | 84.12 Neigh | 0.019586 | 0.019586 | 0.019586 | 0.0 | 4.41 Comm | 0.013086 | 0.013086 | 0.013086 | 0.0 | 2.94 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.09 Other | | 0.03742 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474142 -410.26797 -410.26797 151.19727 -150.24307 3.1778023 600.65708 -410.26797 0 474200 -410.26977 -410.26977 -14.773066 -22.295476 10.09222 -32.115943 -410.26977 0 474300 -410.26981 -410.26981 0.67436963 -0.32703878 4.5035693 -2.1534217 -410.26981 0 474400 -410.26981 -410.26981 -0.20828769 -0.24517764 -0.14106776 -0.23861766 -410.26981 0 474500 -410.26981 -410.26981 -0.017177836 -0.0023372016 -0.034946244 -0.014250063 -410.26981 0 474600 -410.26981 -410.26981 -0.00034659308 -0.00092811135 0.00048616147 -0.00059782937 -410.26981 0 474700 -410.26981 -410.26981 -6.4744307e-05 -4.4521901e-05 -6.0128336e-05 -8.9582683e-05 -410.26981 0 474800 -410.26981 -410.26981 -4.5868577e-06 -6.109787e-06 -4.7234333e-06 -2.9273529e-06 -410.26981 0 474900 -410.26981 -410.26981 1.7040895e-08 -1.0406054e-08 5.0119033e-08 1.1409706e-08 -410.26981 0 474975 -410.26981 -410.26981 -1.9142548e-09 -5.8610186e-09 3.0160984e-09 -2.8978442e-09 -410.26981 0 Loop time of 0.82 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 = -410.267967786 -410.269810226 -410.269810226 Force two-norm initial, final = 0.559079 8.47952e-12 Force max component initial, final = 0.513955 5.01655e-12 Final line search alpha, max atom move = 1 5.01655e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69162 | 0.69162 | 0.69162 | 0.0 | 84.34 Neigh | 0.03287 | 0.03287 | 0.03287 | 0.0 | 4.01 Comm | 0.024519 | 0.024519 | 0.024519 | 0.0 | 2.99 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.09 Other | | 0.07008 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 474975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474975 -410.20258 -410.20258 189.82911 -220.34682 17.734175 772.09997 -410.20258 0 475000 -410.20531 -410.20531 34.059952 41.338246 19.291061 41.550548 -410.20531 0 475100 -410.20551 -410.20551 -0.41351456 -1.725011 -0.077024469 0.56149182 -410.20551 0 475200 -410.20551 -410.20551 0.8615715 -1.7837947 0.27303939 4.0954697 -410.20551 0 475300 -410.20552 -410.20552 0.021899657 0.030466716 -0.041719876 0.076952131 -410.20552 0 475400 -410.20552 -410.20552 0.001931821 0.0023236135 0.0015216663 0.0019501831 -410.20552 0 475500 -410.20552 -410.20552 1.2623165e-06 8.6524245e-06 -4.1048688e-06 -7.6060628e-07 -410.20552 0 475600 -410.20552 -410.20552 2.5654383e-08 3.4390381e-08 -3.0136209e-08 7.2708976e-08 -410.20552 0 475608 -410.20552 -410.20552 -1.1605395e-08 -6.9419828e-09 -1.039449e-08 -1.7479712e-08 -410.20552 0 Loop time of 0.600171 on 1 procs for 633 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.202581525 -410.205515059 -410.205515059 Force two-norm initial, final = 0.724293 2.44397e-11 Force max component initial, final = 0.66073 1.49553e-11 Final line search alpha, max atom move = 1 1.49553e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5054 | 0.5054 | 0.5054 | 0.0 | 84.21 Neigh | 0.025856 | 0.025856 | 0.025856 | 0.0 | 4.31 Comm | 0.01762 | 0.01762 | 0.01762 | 0.0 | 2.94 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.10 Other | | 0.05058 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475608 -410.12918 -410.12918 215.92244 -255.37717 34.165575 868.97892 -410.12918 0 475700 -410.13279 -410.13279 2.6979587 4.7897057 4.7411359 -1.4369654 -410.13279 0 475800 -410.1328 -410.1328 0.48242975 0.055718098 0.65498153 0.73658962 -410.1328 0 475900 -410.1328 -410.1328 -0.36495263 -0.11728804 -0.74283493 -0.23473493 -410.1328 0 476000 -410.1328 -410.1328 2.693419e-05 0.00016329917 -0.00048116811 0.00039867151 -410.1328 0 476096 -410.1328 -410.1328 -1.3523282e-07 -1.3242634e-07 -1.419553e-07 -1.3131682e-07 -410.1328 0 Loop time of 0.511738 on 1 procs for 488 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.129181925 -410.132796823 -410.132796823 Force two-norm initial, final = 0.817069 2.93766e-10 Force max component initial, final = 0.743744 1.21512e-10 Final line search alpha, max atom move = 1 1.21512e-10 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42455 | 0.42455 | 0.42455 | 0.0 | 82.96 Neigh | 0.027439 | 0.027439 | 0.027439 | 0.0 | 5.36 Comm | 0.015394 | 0.015394 | 0.015394 | 0.0 | 3.01 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.09 Other | | 0.04378 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476096 -410.0912 -410.0912 179.35474 47.719336 -34.387434 524.73232 -410.0912 0 476100 -410.09169 -410.09169 -318.33489 -720.31543 -501.57484 266.88561 -410.09169 0 476200 -410.09238 -410.09238 -2.0738108 0.42271782 -1.1021374 -5.542013 -410.09238 0 476300 -410.09238 -410.09238 -0.37580257 -0.3227833 -0.74252357 -0.062100855 -410.09238 0 476400 -410.09238 -410.09238 0.019698875 -0.22811642 -0.17774911 0.46496216 -410.09238 0 476500 -410.09238 -410.09238 -0.0057186822 0.016341568 0.077844342 -0.11134196 -410.09238 0 476600 -410.09238 -410.09238 -0.0011018911 -0.0024162531 0.00015540962 -0.0010448299 -410.09238 0 476700 -410.09238 -410.09238 -2.4507107e-08 2.6025427e-07 -2.2716906e-07 -1.0660653e-07 -410.09238 0 476800 -410.09238 -410.09238 6.2409529e-10 6.7155437e-09 -8.7744539e-09 3.9311961e-09 -410.09238 0 476836 -410.09238 -410.09238 -6.9456906e-09 4.23893e-09 -1.2020307e-08 -1.3055695e-08 -410.09238 0 Loop time of 0.716192 on 1 procs for 740 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.091196108 -410.092376082 -410.092376082 Force two-norm initial, final = 0.473647 1.58949e-11 Force max component initial, final = 0.449186 1.11752e-11 Final line search alpha, max atom move = 1 1.11752e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61578 | 0.61578 | 0.61578 | 0.0 | 85.98 Neigh | 0.016517 | 0.016517 | 0.016517 | 0.0 | 2.31 Comm | 0.020383 | 0.020383 | 0.020383 | 0.0 | 2.85 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.10 Other | | 0.06269 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 476836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476836 -410.0101 -410.0101 256.05132 -237.40148 35.556353 969.99908 -410.0101 0 476900 -410.0143 -410.0143 11.323821 33.37417 -22.204781 22.802076 -410.0143 0 477000 -410.01435 -410.01435 -3.2697996 -3.2708871 6.4800034 -13.018515 -410.01435 0 477100 -410.01435 -410.01435 -1.3920247 -1.8835297 -0.96449656 -1.328048 -410.01435 0 477200 -410.01435 -410.01435 -0.097304975 1.0710378 -1.7277288 0.36477615 -410.01435 0 477300 -410.01435 -410.01435 0.0025989115 0.0055888507 -0.00152718 0.0037350637 -410.01435 0 477400 -410.01435 -410.01435 -3.3922461e-06 9.0946865e-06 -1.7813243e-05 -1.4581814e-06 -410.01435 0 477500 -410.01435 -410.01435 6.5504963e-08 2.2840857e-07 -3.6261895e-08 4.3682134e-09 -410.01435 0 477561 -410.01435 -410.01435 -3.3428752e-08 -7.2310496e-08 -3.0648804e-08 2.6730432e-09 -410.01435 0 Loop time of 0.737937 on 1 procs for 725 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 = -410.010101152 -410.014351223 -410.014351223 Force two-norm initial, final = 0.899658 6.78182e-11 Force max component initial, final = 0.830465 6.19361e-11 Final line search alpha, max atom move = 1 6.19361e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61966 | 0.61966 | 0.61966 | 0.0 | 83.97 Neigh | 0.033604 | 0.033604 | 0.033604 | 0.0 | 4.55 Comm | 0.021671 | 0.021671 | 0.021671 | 0.0 | 2.94 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.09 Other | | 0.06216 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 477561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477561 -409.93737 -409.93737 267.26885 -194.76896 44.801592 951.77391 -409.93737 0 477600 -409.94108 -409.94108 64.631088 98.952443 -14.284712 109.22553 -409.94108 0 477700 -409.94128 -409.94128 -5.9768579 -5.5094504 -4.805217 -7.6159063 -409.94128 0 477800 -409.94128 -409.94128 0.078302584 -1.1362541 1.0180329 0.35312896 -409.94128 0 477900 -409.94128 -409.94128 0.13437013 0.030553743 0.057928485 0.31462816 -409.94128 0 478000 -409.94128 -409.94128 0.0011919705 -0.0051578914 0.0096570909 -0.00092328812 -409.94128 0 478100 -409.94128 -409.94128 8.7642496e-06 -0.00013102005 -7.0492052e-05 0.00022780485 -409.94128 0 478200 -409.94128 -409.94128 3.2473766e-08 -1.2439527e-06 -8.7224944e-07 2.2136235e-06 -409.94128 0 478293 -409.94128 -409.94128 -2.0803072e-09 -1.6214627e-09 1.1553751e-09 -5.7748341e-09 -409.94128 0 Loop time of 0.713572 on 1 procs for 732 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 = -409.937365042 -409.941281992 -409.941281992 Force two-norm initial, final = 0.87387 1.14964e-11 Force max component initial, final = 0.815034 4.94438e-12 Final line search alpha, max atom move = 1 4.94438e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60654 | 0.60654 | 0.60654 | 0.0 | 85.00 Neigh | 0.02478 | 0.02478 | 0.02478 | 0.0 | 3.47 Comm | 0.020762 | 0.020762 | 0.020762 | 0.0 | 2.91 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.10 Other | | 0.06066 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 478293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478293 -409.87388 -409.87388 265.06255 -134.18345 45.827485 883.54362 -409.87388 0 478300 -409.87623 -409.87623 -21.85789 -67.75118 -36.925098 39.102608 -409.87623 0 478400 -409.87713 -409.87713 -22.069574 -51.088659 -9.6892457 -5.4308189 -409.87713 0 478500 -409.87713 -409.87713 -1.2820962 -3.0004405 1.3247193 -2.1705673 -409.87713 0 478600 -409.87713 -409.87713 -0.64144484 -1.6622042 -0.46048389 0.19835359 -409.87713 0 478700 -409.87713 -409.87713 -0.0017144228 -0.007904916 -0.0059646136 0.0087262611 -409.87713 0 478800 -409.87713 -409.87713 2.2483389e-06 -6.8310893e-05 -1.6339107e-05 9.1395016e-05 -409.87713 0 478900 -409.87713 -409.87713 3.4177777e-09 -7.526081e-11 5.2675652e-09 5.0610288e-09 -409.87713 0 478924 -409.87713 -409.87713 6.6958484e-09 2.3849177e-10 4.1186007e-09 1.5730453e-08 -409.87713 0 Loop time of 0.63216 on 1 procs for 631 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.873876415 -409.877130902 -409.877130902 Force two-norm initial, final = 0.802633 1.44001e-11 Force max component initial, final = 0.756779 1.34719e-11 Final line search alpha, max atom move = 1 1.34719e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53849 | 0.53849 | 0.53849 | 0.0 | 85.18 Neigh | 0.019964 | 0.019964 | 0.019964 | 0.0 | 3.16 Comm | 0.018417 | 0.018417 | 0.018417 | 0.0 | 2.91 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.09 Other | | 0.05456 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 478924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478924 -409.82167 -409.82167 242.8133 -77.567802 38.272724 767.73498 -409.82167 0 479000 -409.82404 -409.82404 1.2364139 -2.1002192 6.6197935 -0.81033269 -409.82404 0 479100 -409.82406 -409.82406 -0.58338588 -0.32037623 -0.022193377 -1.407588 -409.82406 0 479200 -409.82407 -409.82407 -0.88628588 -1.6337206 -0.84290136 -0.18223565 -409.82407 0 479300 -409.82407 -409.82407 0.0020448065 -0.016135944 0.013811927 0.0084584363 -409.82407 0 479400 -409.82407 -409.82407 -0.00013993431 -0.00013296325 -0.00014005124 -0.00014678843 -409.82407 0 479500 -409.82407 -409.82407 3.0393461e-09 2.0619844e-08 2.6524406e-08 -3.8026212e-08 -409.82407 0 479600 -409.82407 -409.82407 1.2848388e-08 2.0021993e-08 3.6249616e-09 1.489821e-08 -409.82407 0 479655 -409.82407 -409.82407 -4.6290626e-08 -7.7596054e-08 -5.105955e-08 -1.0216274e-08 -409.82407 0 Loop time of 0.752833 on 1 procs for 731 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.821665913 -409.824065421 -409.824065421 Force two-norm initial, final = 0.692013 8.01932e-11 Force max component initial, final = 0.657739 6.64984e-11 Final line search alpha, max atom move = 1 6.64984e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63685 | 0.63685 | 0.63685 | 0.0 | 84.59 Neigh | 0.028802 | 0.028802 | 0.028802 | 0.0 | 3.83 Comm | 0.021717 | 0.021717 | 0.021717 | 0.0 | 2.88 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.10 Other | | 0.06458 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4225 ave 4225 max 4225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 479655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479655 -409.78116 -409.78116 199.32836 -45.374059 24.868547 618.49058 -409.78116 0 479700 -409.78264 -409.78264 24.4714 1.697259 41.607357 30.109584 -409.78264 0 479800 -409.78269 -409.78269 -1.5717372 -1.073431 -2.2062989 -1.4354816 -409.78269 0 479900 -409.78269 -409.78269 -0.01779746 0.81849038 0.47756533 -1.3494481 -409.78269 0 480000 -409.78269 -409.78269 0.13284543 0.11371545 0.1147256 0.17009523 -409.78269 0 480100 -409.78269 -409.78269 -0.0017901696 -0.0027705649 -0.0020283036 -0.00057164023 -409.78269 0 480200 -409.78269 -409.78269 -1.208102e-05 -9.2740256e-05 0.00024545939 -0.0001889622 -409.78269 0 480300 -409.78269 -409.78269 -8.5986669e-06 -9.0341538e-06 -6.48325e-06 -1.0278597e-05 -409.78269 0 480400 -409.78269 -409.78269 -2.4609893e-08 -3.144104e-08 1.3923253e-08 -5.6311892e-08 -409.78269 0 480454 -409.78269 -409.78269 4.6793466e-10 3.4717234e-09 -1.9064224e-09 -1.6149707e-10 -409.78269 0 Loop time of 0.840397 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 = -409.781162984 -409.782691082 -409.782691082 Force two-norm initial, final = 0.555062 3.79981e-12 Force max component initial, final = 0.529992 2.97564e-12 Final line search alpha, max atom move = 1 2.97564e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7182 | 0.7182 | 0.7182 | 0.0 | 85.46 Neigh | 0.023554 | 0.023554 | 0.023554 | 0.0 | 2.80 Comm | 0.023936 | 0.023936 | 0.023936 | 0.0 | 2.85 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.10 Other | | 0.07369 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 480454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480454 -409.75222 -409.75222 143.1692 -35.861133 11.312835 454.05589 -409.75222 0 480500 -409.75299 -409.75299 11.751185 7.0985386 6.4378527 21.717165 -409.75299 0 480600 -409.75301 -409.75301 1.3812105 1.8323129 0.12378699 2.1875315 -409.75301 0 480700 -409.75302 -409.75302 1.4486242 0.20126989 3.8518358 0.29276694 -409.75302 0 480800 -409.75302 -409.75302 0.95781519 1.2859664 -0.056531766 1.644011 -409.75302 0 480900 -409.75302 -409.75302 -0.21506103 -0.36679457 -0.21509516 -0.063293351 -409.75302 0 481000 -409.75302 -409.75302 -0.021982334 0.07725755 0.17452315 -0.3177277 -409.75302 0 481100 -409.75302 -409.75302 0.093279208 0.1023524 0.038078792 0.13940643 -409.75302 0 481200 -409.75302 -409.75302 -0.014783052 -0.021161972 -0.016087432 -0.0070997521 -409.75302 0 481218 -409.75302 -409.75302 -0.0047495846 -0.003789856 -0.0055035273 -0.0049553705 -409.75302 0 Loop time of 0.767925 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 = -409.752218958 -409.753017543 -409.753017543 Force two-norm initial, final = 0.406385 7.18917e-06 Force max component initial, final = 0.389156 4.71758e-06 Final line search alpha, max atom move = 1 4.71758e-06 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66058 | 0.66058 | 0.66058 | 0.0 | 86.02 Neigh | 0.018424 | 0.018424 | 0.018424 | 0.0 | 2.40 Comm | 0.021638 | 0.021638 | 0.021638 | 0.0 | 2.82 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.10 Other | | 0.0664 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481218 -409.73523 -409.73523 88.777432 -25.045976 3.8309813 287.54729 -409.73523 0 481300 -409.73553 -409.73553 -8.7691413 -14.724314 -3.004345 -8.5787649 -409.73553 0 481400 -409.73553 -409.73553 0.16053132 0.21817847 0.15338139 0.11003409 -409.73553 0 481500 -409.73553 -409.73553 -0.013882888 -0.012064152 -0.025025696 -0.0045588177 -409.73553 0 481600 -409.73553 -409.73553 -8.670655e-06 0.0011395428 0.0012151958 -0.0023807506 -409.73553 0 481700 -409.73553 -409.73553 4.0200921e-07 1.1109528e-07 -6.4890085e-08 1.1598224e-06 -409.73553 0 481800 -409.73553 -409.73553 1.3335489e-08 1.4670322e-08 9.0738829e-09 1.6262261e-08 -409.73553 0 481862 -409.73553 -409.73553 -7.8178507e-10 5.2211029e-09 2.584439e-09 -1.0150897e-08 -409.73553 0 Loop time of 0.629596 on 1 procs for 644 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 = -409.735231167 -409.735529312 -409.735529312 Force two-norm initial, final = 0.25616 1.03395e-11 Force max component initial, final = 0.246479 8.70082e-12 Final line search alpha, max atom move = 1 8.70082e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54479 | 0.54479 | 0.54479 | 0.0 | 86.53 Neigh | 0.011703 | 0.011703 | 0.011703 | 0.0 | 1.86 Comm | 0.01773 | 0.01773 | 0.01773 | 0.0 | 2.82 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.10 Other | | 0.05465 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481862 -409.73104 -409.73104 45.621953 8.8812198 3.00005 124.98459 -409.73104 0 481900 -409.73109 -409.73109 11.984277 7.3255896 27.517478 1.1097648 -409.73109 0 482000 -409.73109 -409.73109 0.014509395 0.78326009 0.13038593 -0.87011783 -409.73109 0 482100 -409.73109 -409.73109 -0.047516113 -0.066823505 -0.04247643 -0.033248405 -409.73109 0 482200 -409.73109 -409.73109 0.0015839711 -0.02005857 -0.025712129 0.050522612 -409.73109 0 482300 -409.73109 -409.73109 -9.0927261e-05 6.8448365e-05 -0.00017044067 -0.00017078948 -409.73109 0 482400 -409.73109 -409.73109 3.1436017e-07 4.320687e-07 4.1859407e-07 9.2417751e-08 -409.73109 0 482446 -409.73109 -409.73109 3.6991103e-10 5.4964708e-09 -1.5117039e-08 1.0730301e-08 -409.73109 0 Loop time of 0.567972 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 = -409.731043062 -409.731090379 -409.731090379 Force two-norm initial, final = 0.110023 1.75416e-11 Force max component initial, final = 0.107143 1.29597e-11 Final line search alpha, max atom move = 1 1.29597e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49396 | 0.49396 | 0.49396 | 0.0 | 86.97 Neigh | 0.008373 | 0.008373 | 0.008373 | 0.0 | 1.47 Comm | 0.016 | 0.016 | 0.016 | 0.0 | 2.82 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.10 Other | | 0.04897 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482446 -409.73979 -409.73979 4.7983425 48.973325 3.7598659 -38.338163 -409.73979 0 482500 -409.73983 -409.73983 0.72040848 -2.1198322 -0.11389565 4.3949533 -409.73983 0 482600 -409.73983 -409.73983 2.1932279 4.0394161 1.886887 0.6533805 -409.73983 0 482700 -409.73983 -409.73983 -0.028239167 -0.24253592 0.1170785 0.040739923 -409.73983 0 482800 -409.73983 -409.73983 0.0013517955 0.0021390764 0.00043594882 0.0014803611 -409.73983 0 482900 -409.73983 -409.73983 -3.7007328e-05 -3.1128083e-05 -4.615633e-05 -3.373757e-05 -409.73983 0 483000 -409.73983 -409.73983 -1.4292632e-08 -1.6930225e-08 4.8115442e-08 -7.4063112e-08 -409.73983 0 483100 -409.73983 -409.73983 2.6266906e-09 2.6879899e-09 2.2700516e-09 2.9220304e-09 -409.73983 0 483105 -409.73983 -409.73983 -5.8787089e-09 -7.6590548e-09 -2.9249119e-09 -7.0521601e-09 -409.73983 0 Loop time of 0.643953 on 1 procs for 659 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.739793125 -409.739829283 -409.739829283 Force two-norm initial, final = 0.0601342 9.83026e-12 Force max component initial, final = 0.0419839 6.56579e-12 Final line search alpha, max atom move = 1 6.56579e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56423 | 0.56423 | 0.56423 | 0.0 | 87.62 Neigh | 0.0053501 | 0.0053501 | 0.0053501 | 0.0 | 0.83 Comm | 0.017686 | 0.017686 | 0.017686 | 0.0 | 2.75 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.10 Other | | 0.05594 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4246 ave 4246 max 4246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483105 -409.76048 -409.76048 -49.885163 62.178655 0.23826343 -212.07241 -409.76048 0 483200 -409.76075 -409.76075 2.474253 3.60544 0.99507551 2.8222435 -409.76075 0 483300 -409.76075 -409.76075 -1.0556468 -1.2628232 -2.0286194 0.12450211 -409.76075 0 483400 -409.76075 -409.76075 -0.20311831 -1.051013 0.36043833 0.081219762 -409.76075 0 483500 -409.76075 -409.76075 -0.0087417516 -0.08402657 0.19609526 -0.13829394 -409.76075 0 483600 -409.76075 -409.76075 -0.0047891087 -0.022524303 -0.0024524741 0.010609451 -409.76075 0 483626 -409.76075 -409.76075 -0.01674591 -0.0077976276 -0.018873208 -0.023566894 -409.76075 0 Loop time of 0.521332 on 1 procs for 521 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.760478243 -409.760753551 -409.760753551 Force two-norm initial, final = 0.201985 3.23723e-05 Force max component initial, final = 0.181805 2.02041e-05 Final line search alpha, max atom move = 1 2.02041e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44451 | 0.44451 | 0.44451 | 0.0 | 85.26 Neigh | 0.017553 | 0.017553 | 0.017553 | 0.0 | 3.37 Comm | 0.01479 | 0.01479 | 0.01479 | 0.0 | 2.84 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.09 Other | | 0.04394 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 483626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483626 -409.79198 -409.79198 -118.40502 53.195287 -10.432316 -397.97804 -409.79198 0 483700 -409.79276 -409.79276 9.3387779 9.4647299 3.2742294 15.277375 -409.79276 0 483800 -409.79277 -409.79277 0.53346247 1.7556054 0.48659512 -0.64181308 -409.79277 0 483900 -409.79278 -409.79278 0.032082591 -0.073399642 0.031054769 0.13859265 -409.79278 0 484000 -409.79278 -409.79278 -0.0018753821 -0.00032197293 -0.0055779114 0.00027373795 -409.79278 0 484100 -409.79278 -409.79278 -1.0200524e-05 -3.3772443e-05 9.4165464e-06 -6.2456742e-06 -409.79278 0 484182 -409.79278 -409.79278 -1.4047578e-09 1.6192304e-08 -4.9585369e-09 -1.544804e-08 -409.79278 0 Loop time of 0.553326 on 1 procs for 556 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.791981579 -409.792775529 -409.792775529 Force two-norm initial, final = 0.36266 2.54052e-11 Force max component initial, final = 0.34116 1.38784e-11 Final line search alpha, max atom move = 1 1.38784e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46844 | 0.46844 | 0.46844 | 0.0 | 84.66 Neigh | 0.022477 | 0.022477 | 0.022477 | 0.0 | 4.06 Comm | 0.015795 | 0.015795 | 0.015795 | 0.0 | 2.85 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.10 Other | | 0.04597 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484182 -409.83425 -409.83425 -187.40984 49.598611 -25.451966 -586.37618 -409.83425 0 484200 -409.83567 -409.83567 8.0543097 -7.5978064 4.7069027 27.053833 -409.83567 0 484300 -409.83583 -409.83583 0.86064447 1.0507558 3.7104218 -2.1792442 -409.83583 0 484400 -409.83584 -409.83584 0.40578424 0.058380544 0.037120238 1.1218519 -409.83584 0 484500 -409.83584 -409.83584 0.0048720971 0.010056117 -0.004481632 0.0090418062 -409.83584 0 484600 -409.83584 -409.83584 -0.00042433437 -0.0075747364 0.0036601352 0.002641598 -409.83584 0 484700 -409.83584 -409.83584 2.370748e-05 -9.7662583e-06 -8.3819701e-06 8.9270668e-05 -409.83584 0 484770 -409.83584 -409.83584 -6.8280547e-08 -4.3848631e-08 -1.0388264e-07 -5.7110373e-08 -409.83584 0 Loop time of 0.606288 on 1 procs for 588 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.834249684 -409.835835258 -409.835835258 Force two-norm initial, final = 0.528469 7.848e-10 Force max component initial, final = 0.502603 1.91103e-10 Final line search alpha, max atom move = 1 1.91103e-10 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50446 | 0.50446 | 0.50446 | 0.0 | 83.21 Neigh | 0.033882 | 0.033882 | 0.033882 | 0.0 | 5.59 Comm | 0.017749 | 0.017749 | 0.017749 | 0.0 | 2.93 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.09 Other | | 0.04952 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 484770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484770 -409.8879 -409.8879 -240.83054 69.927674 -38.058612 -754.3607 -409.8879 0 484800 -409.89029 -409.89029 12.675057 43.386187 2.3043078 -7.6653237 -409.89029 0 484900 -409.89044 -409.89044 0.89328628 -1.3276157 4.5098893 -0.50241472 -409.89044 0 485000 -409.89044 -409.89044 0.25531178 -0.092240261 1.1774157 -0.31924006 -409.89044 0 485100 -409.89044 -409.89044 -0.017938001 -0.1064496 -0.14206114 0.19469674 -409.89044 0 485200 -409.89044 -409.89044 -1.497797e-05 -1.3298197e-05 -1.1113123e-05 -2.0522589e-05 -409.89044 0 485300 -409.89044 -409.89044 8.0871512e-07 1.4111219e-06 -1.9273221e-09 1.0169508e-06 -409.89044 0 485400 -409.89044 -409.89044 2.1990651e-08 2.6111709e-08 2.1681244e-08 1.8179e-08 -409.89044 0 485499 -409.89044 -409.89044 2.0161923e-09 2.4154413e-09 1.6726815e-09 1.960454e-09 -409.89044 0 Loop time of 0.736367 on 1 procs for 729 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.887903287 -409.890438989 -409.890438989 Force two-norm initial, final = 0.678379 3.54226e-12 Force max component initial, final = 0.646473 2.06934e-12 Final line search alpha, max atom move = 1 2.06934e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62932 | 0.62932 | 0.62932 | 0.0 | 85.46 Neigh | 0.023985 | 0.023985 | 0.023985 | 0.0 | 3.26 Comm | 0.020768 | 0.020768 | 0.020768 | 0.0 | 2.82 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.10 Other | | 0.06141 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 485499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485499 -409.95278 -409.95278 -269.45835 111.75306 -43.44174 -876.68636 -409.95278 0 485500 -409.95295 -409.95295 251.29803 370.07695 299.45462 84.362521 -409.95295 0 485600 -409.95616 -409.95616 19.68925 25.276551 35.069401 -1.2782023 -409.95616 0 485700 -409.9562 -409.9562 -4.5179121 -7.9396267 -4.0958377 -1.518272 -409.9562 0 485800 -409.9562 -409.9562 -2.7902364 -1.9556397 -3.7173173 -2.6977523 -409.9562 0 485900 -409.9562 -409.9562 -0.12255929 -0.3414515 -0.096109751 0.069883377 -409.9562 0 486000 -409.9562 -409.9562 -0.5490432 -0.82486947 -0.29343628 -0.52882385 -409.9562 0 486100 -409.9562 -409.9562 -0.10269788 -0.20653602 -0.031805079 -0.069752532 -409.9562 0 486200 -409.9562 -409.9562 -0.0061181172 -0.002351546 -0.0080222719 -0.0079805339 -409.9562 0 486300 -409.9562 -409.9562 -2.5367312e-06 -5.76832e-06 -4.5838403e-06 2.7419666e-06 -409.9562 0 486400 -409.9562 -409.9562 -5.3940556e-08 2.487439e-07 1.2888506e-06 -1.6994161e-06 -409.9562 0 486434 -409.9562 -409.9562 1.7736688e-08 1.9426981e-08 1.2469419e-08 2.1313664e-08 -409.9562 0 Loop time of 0.98501 on 1 procs for 935 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.952776599 -409.956203736 -409.956203736 Force two-norm initial, final = 0.790629 2.92748e-11 Force max component initial, final = 0.751133 1.82637e-11 Final line search alpha, max atom move = 1 1.82637e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.809 | 0.809 | 0.809 | 0.0 | 82.13 Neigh | 0.065686 | 0.065686 | 0.065686 | 0.0 | 6.67 Comm | 0.029365 | 0.029365 | 0.029365 | 0.0 | 2.98 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.09 Other | | 0.07986 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 132 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 : 486434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486434 -410.02683 -410.02683 -275.09045 157.22285 -40.364604 -942.1296 -410.02683 0 486500 -410.03074 -410.03074 -22.335458 -48.169759 -36.477703 17.641087 -410.03074 0 486600 -410.03087 -410.03087 -6.7328205 -5.9630845 -5.5681101 -8.6672667 -410.03087 0 486700 -410.03089 -410.03089 -0.12588052 -0.29653045 -0.023221315 -0.05788978 -410.03089 0 486800 -410.03089 -410.03089 -0.00090512634 0.024929565 -0.026750146 -0.00089479824 -410.03089 0 486900 -410.03089 -410.03089 0.00099872321 0.00093865984 0.00099339728 0.0010641125 -410.03089 0 487000 -410.03089 -410.03089 2.6028257e-05 6.0058849e-05 1.8316368e-05 -2.9044493e-07 -410.03089 0 487100 -410.03089 -410.03089 8.3592035e-08 -2.6076079e-08 8.8681202e-07 -6.0995984e-07 -410.03089 0 487200 -410.03089 -410.03089 1.1387861e-08 3.328039e-08 2.8869076e-08 -2.7985882e-08 -410.03089 0 487207 -410.03089 -410.03089 -1.8785236e-09 1.0501642e-09 -2.1603622e-09 -4.5253729e-09 -410.03089 0 Loop time of 0.76168 on 1 procs for 773 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 = -410.026833336 -410.030890459 -410.030890459 Force two-norm initial, final = 0.85477 6.65461e-12 Force max component initial, final = 0.807001 3.87698e-12 Final line search alpha, max atom move = 1 3.87698e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62805 | 0.62805 | 0.62805 | 0.0 | 82.46 Neigh | 0.050006 | 0.050006 | 0.050006 | 0.0 | 6.57 Comm | 0.022528 | 0.022528 | 0.022528 | 0.0 | 2.96 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.09 Other | | 0.06027 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 115 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 : 487207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487207 -410.10607 -410.10607 -264.50684 191.40407 -31.778129 -953.14646 -410.10607 0 487300 -410.11023 -410.11023 18.523125 -11.007104 16.253068 50.323412 -410.11023 0 487400 -410.11033 -410.11033 9.0916243 -5.2760209 9.7287477 22.822146 -410.11033 0 487500 -410.11036 -410.11036 7.7740541 -2.5018223 5.6515076 20.172477 -410.11036 0 487600 -410.11038 -410.11038 1.0792002 1.6921401 0.6887147 0.85674587 -410.11038 0 487700 -410.11038 -410.11038 -0.1363337 -0.076834652 -0.24766345 -0.084502983 -410.11038 0 487800 -410.11038 -410.11038 0.05259122 0.059498 0.070047105 0.028228555 -410.11038 0 487900 -410.11038 -410.11038 -0.033513972 -0.08658961 -0.012139839 -0.0018124677 -410.11038 0 488000 -410.11038 -410.11038 -6.21942e-07 -9.289921e-05 -9.9063582e-05 0.00019009697 -410.11038 0 488100 -410.11038 -410.11038 2.0101972e-09 7.0232853e-09 1.9006688e-08 -1.9999381e-08 -410.11038 0 488138 -410.11038 -410.11038 -6.5359651e-10 -8.0289797e-08 -7.9643398e-09 8.6293348e-08 -410.11038 0 Loop time of 0.941215 on 1 procs for 931 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.106071345 -410.110376016 -410.110376016 Force two-norm initial, final = 0.870746 1.02777e-10 Force max component initial, final = 0.816234 7.39133e-11 Final line search alpha, max atom move = 1 7.39133e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75391 | 0.75391 | 0.75391 | 0.0 | 80.10 Neigh | 0.08474 | 0.08474 | 0.08474 | 0.0 | 9.00 Comm | 0.029009 | 0.029009 | 0.029009 | 0.0 | 3.08 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.08 Other | | 0.07259 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 Neighbor list builds = 200 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 : 488138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488138 -410.18507 -410.18507 -247.60561 197.76434 -23.919735 -916.66144 -410.18507 0 488200 -410.1891 -410.1891 6.8149599 59.211345 -6.6394242 -32.127041 -410.1891 0 488300 -410.18918 -410.18918 1.0097825 0.87448841 4.6674138 -2.5125547 -410.18918 0 488400 -410.18919 -410.18919 0.58075115 0.33174359 -0.82392963 2.2344395 -410.18919 0 488500 -410.18919 -410.18919 0.06866405 -0.14430238 0.26779272 0.082501812 -410.18919 0 488600 -410.18919 -410.18919 -0.0091296443 0.0064619282 -0.014374369 -0.019476492 -410.18919 0 488700 -410.18919 -410.18919 -2.3577286e-05 -2.3758246e-05 -8.4220792e-05 3.724718e-05 -410.18919 0 488726 -410.18919 -410.18919 -4.7659783e-05 -7.0051873e-05 1.6488287e-07 -7.3092358e-05 -410.18919 0 Loop time of 0.576964 on 1 procs for 588 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.185071975 -410.189185632 -410.189185632 Force two-norm initial, final = 0.840604 1.08272e-07 Force max component initial, final = 0.784805 6.25924e-08 Final line search alpha, max atom move = 1 6.25924e-08 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48428 | 0.48428 | 0.48428 | 0.0 | 83.94 Neigh | 0.02928 | 0.02928 | 0.02928 | 0.0 | 5.07 Comm | 0.016632 | 0.016632 | 0.016632 | 0.0 | 2.88 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.09 Other | | 0.04618 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 488726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488726 -410.25758 -410.25758 -229.33332 164.97828 -22.55893 -830.41931 -410.25758 0 488800 -410.26096 -410.26096 -32.510776 -50.173786 -40.190427 -7.1681151 -410.26096 0 488900 -410.26102 -410.26102 -0.92717562 -0.95720309 -0.68016519 -1.1441586 -410.26102 0 489000 -410.26102 -410.26102 0.01081912 -0.00063685498 0.014449973 0.018644241 -410.26102 0 489100 -410.26102 -410.26102 -5.5713612e-05 0.0047885762 -0.0047712355 -0.00018448159 -410.26102 0 489200 -410.26102 -410.26102 -3.378458e-08 -1.8186301e-08 -1.352092e-08 -6.964652e-08 -410.26102 0 489273 -410.26102 -410.26102 -3.0858376e-08 -2.555637e-08 -4.7550105e-08 -1.9468652e-08 -410.26102 0 Loop time of 0.527615 on 1 procs for 547 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.25758178 -410.261022613 -410.261022613 Force two-norm initial, final = 0.759465 5.08532e-11 Force max component initial, final = 0.710814 4.06945e-11 Final line search alpha, max atom move = 1 4.06945e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4513 | 0.4513 | 0.4513 | 0.0 | 85.54 Neigh | 0.018022 | 0.018022 | 0.018022 | 0.0 | 3.42 Comm | 0.014711 | 0.014711 | 0.014711 | 0.0 | 2.79 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.09 Other | | 0.04299 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 489273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489273 -410.31692 -410.31692 -202.53042 97.613339 -25.628082 -679.57652 -410.31692 0 489300 -410.31909 -410.31909 -9.2072952 -13.593593 -13.884902 -0.14339069 -410.31909 0 489400 -410.31923 -410.31923 2.0613713 -1.8120806 5.9093105 2.0868839 -410.31923 0 489500 -410.31923 -410.31923 0.049999777 0.044062672 0.040459681 0.065476977 -410.31923 0 489600 -410.31923 -410.31923 0.30029298 0.26236392 0.083360058 0.55515496 -410.31923 0 489700 -410.31923 -410.31923 0.0012125749 -0.0023576525 0.0016025695 0.0043928076 -410.31923 0 489800 -410.31923 -410.31923 6.2736325e-05 0.00017471354 -1.8367429e-06 1.5332179e-05 -410.31923 0 489900 -410.31923 -410.31923 6.7638152e-07 1.0928171e-06 -2.8010726e-06 3.7374001e-06 -410.31923 0 489903 -410.31923 -410.31923 -9.4030399e-06 -1.1012011e-05 -8.6685098e-06 -8.5285991e-06 -410.31923 0 Loop time of 0.610159 on 1 procs for 630 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.316918479 -410.319232024 -410.319232024 Force two-norm initial, final = 0.616408 1.40488e-08 Force max component initial, final = 0.581583 9.42073e-09 Final line search alpha, max atom move = 1 9.42073e-09 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52292 | 0.52292 | 0.52292 | 0.0 | 85.70 Neigh | 0.01896 | 0.01896 | 0.01896 | 0.0 | 3.11 Comm | 0.017123 | 0.017123 | 0.017123 | 0.0 | 2.81 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.09 Other | | 0.05044 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489903 -410.35648 -410.35648 -153.77206 13.168711 -22.520236 -451.96467 -410.35648 0 490000 -410.3575 -410.3575 -0.67638182 3.0294617 5.5559573 -10.614564 -410.3575 0 490100 -410.35751 -410.35751 1.1941587 4.3270471 4.1327983 -4.8773695 -410.35751 0 490200 -410.35751 -410.35751 -0.010484136 -0.018076427 -0.0075151319 -0.0058608492 -410.35751 0 490300 -410.35751 -410.35751 -0.0026028369 0.00066255679 -0.0052979957 -0.0031730718 -410.35751 0 490400 -410.35751 -410.35751 -3.8009413e-05 -6.3253252e-05 2.1385365e-06 -5.2913523e-05 -410.35751 0 490500 -410.35751 -410.35751 -2.1760875e-08 -1.9122727e-07 -1.8360553e-07 3.0955017e-07 -410.35751 0 490600 -410.35751 -410.35751 1.4172477e-08 -7.1627092e-09 1.5040388e-08 3.4639752e-08 -410.35751 0 490609 -410.35751 -410.35751 4.7822361e-10 1.8386567e-09 1.1896499e-09 -1.5936358e-09 -410.35751 0 Loop time of 0.653273 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 = -410.356483214 -410.357507201 -410.357507201 Force two-norm initial, final = 0.406542 3.32747e-12 Force max component initial, final = 0.386726 1.57291e-12 Final line search alpha, max atom move = 1 1.57291e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56505 | 0.56505 | 0.56505 | 0.0 | 86.49 Neigh | 0.016368 | 0.016368 | 0.016368 | 0.0 | 2.51 Comm | 0.018135 | 0.018135 | 0.018135 | 0.0 | 2.78 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.09 Other | | 0.05302 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490609 -410.37116 -410.37116 -80.124413 -72.9109 -6.0311559 -161.43118 -410.37116 0 490700 -410.37131 -410.37131 6.3889262 7.1687148 0.98936069 11.008703 -410.37131 0 490800 -410.37132 -410.37132 0.66046063 -1.2460523 2.2935136 0.9339206 -410.37132 0 490900 -410.37132 -410.37132 -0.049984709 -0.51023233 -0.60558073 0.96585893 -410.37132 0 491000 -410.37132 -410.37132 0.20163585 0.57029077 0.072693265 -0.038076486 -410.37132 0 491100 -410.37132 -410.37132 0.002207863 0.0030506921 -0.0016881655 0.0052610623 -410.37132 0 491200 -410.37132 -410.37132 -0.00091037637 -0.0011903017 -0.00061834331 -0.00092248409 -410.37132 0 491300 -410.37132 -410.37132 2.0658134e-06 4.015833e-06 1.5682594e-06 6.1334789e-07 -410.37132 0 491400 -410.37132 -410.37132 5.7545733e-08 -1.0233018e-08 1.3752515e-07 4.5345063e-08 -410.37132 0 491500 -410.37132 -410.37132 -4.5495326e-09 -2.4939406e-09 -2.1609858e-09 -8.9936715e-09 -410.37132 0 491508 -410.37132 -410.37132 1.1524559e-08 5.6842797e-09 1.5133698e-08 1.3755699e-08 -410.37132 0 Loop time of 0.827497 on 1 procs for 899 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.371161104 -410.371317231 -410.371317231 Force two-norm initial, final = 0.159079 1.82032e-11 Force max component initial, final = 0.138112 1.29466e-11 Final line search alpha, max atom move = 1 1.29466e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7291 | 0.7291 | 0.7291 | 0.0 | 88.11 Neigh | 0.0071566 | 0.0071566 | 0.0071566 | 0.0 | 0.86 Comm | 0.022139 | 0.022139 | 0.022139 | 0.0 | 2.68 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.10 Other | | 0.06811 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 491508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491508 -410.35942 -410.35942 5.7378683 -151.53326 22.108438 146.63843 -410.35942 0 491600 -410.35958 -410.35958 0.051125205 -0.32808477 0.49064386 -0.0091834774 -410.35958 0 491700 -410.35958 -410.35958 -0.032536848 0.094144166 -0.18043415 -0.011320556 -410.35958 0 491800 -410.35958 -410.35958 -0.16789537 -0.5228247 -0.44078566 0.45992425 -410.35958 0 491900 -410.35958 -410.35958 -3.4678733e-05 0.0014679352 -0.0012051184 -0.00036685307 -410.35958 0 492000 -410.35958 -410.35958 -1.6782406e-07 4.4838733e-06 5.5040382e-06 -1.0491384e-05 -410.35958 0 492078 -410.35958 -410.35958 4.1671914e-09 2.170915e-09 -2.4403266e-10 1.0574692e-08 -410.35958 0 Loop time of 0.568497 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 = -410.359418991 -410.359579614 -410.359579614 Force two-norm initial, final = 0.188298 1.92544e-11 Force max component initial, final = 0.129636 9.04588e-12 Final line search alpha, max atom move = 1 9.04588e-12 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49444 | 0.49444 | 0.49444 | 0.0 | 86.97 Neigh | 0.0095458 | 0.0095458 | 0.0095458 | 0.0 | 1.68 Comm | 0.015437 | 0.015437 | 0.015437 | 0.0 | 2.72 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.10 Other | | 0.04843 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 492078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492078 -410.32424 -410.32424 84.791888 -216.07066 55.564475 414.88185 -410.32424 0 492100 -410.32509 -410.32509 14.006941 24.866247 29.908584 -12.754009 -410.32509 0 492200 -410.32516 -410.32516 0.96448206 2.2494518 0.7597844 -0.11579001 -410.32516 0 492300 -410.32516 -410.32516 -2.2118121 -4.8086345 -1.0264218 -0.80038007 -410.32516 0 492400 -410.32516 -410.32516 -0.065756142 0.069574438 -0.21028704 -0.05655582 -410.32516 0 492500 -410.32516 -410.32516 -0.066942285 -0.010484253 -0.062651255 -0.12769135 -410.32516 0 492600 -410.32516 -410.32516 -4.1164217e-05 0.0002551654 -0.00053232079 0.00015366273 -410.32516 0 492700 -410.32516 -410.32516 -6.4161681e-08 2.0282127e-08 5.7256969e-08 -2.7002414e-07 -410.32516 0 492777 -410.32516 -410.32516 2.5163186e-08 2.0641943e-08 4.1728878e-08 1.3118738e-08 -410.32516 0 Loop time of 0.683513 on 1 procs for 699 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.324242465 -410.325156489 -410.325156489 Force two-norm initial, final = 0.421588 4.74949e-11 Force max component initial, final = 0.354932 3.56992e-11 Final line search alpha, max atom move = 1 3.56992e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58446 | 0.58446 | 0.58446 | 0.0 | 85.51 Neigh | 0.022778 | 0.022778 | 0.022778 | 0.0 | 3.33 Comm | 0.019166 | 0.019166 | 0.019166 | 0.0 | 2.80 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.09 Other | | 0.05635 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492777 -410.27181 -410.27181 143.17978 -261.6702 86.240232 604.9693 -410.27181 0 492800 -410.27352 -410.27352 -34.977974 -97.559314 -84.228302 76.853692 -410.27352 0 492900 -410.27367 -410.27367 0.30348117 -0.24579044 0.31741219 0.83882176 -410.27367 0 493000 -410.27367 -410.27367 -0.13745976 -0.27603423 -0.11494566 -0.021399389 -410.27367 0 493100 -410.27367 -410.27367 -0.061333076 -0.073339137 -0.054991542 -0.055668548 -410.27367 0 493200 -410.27367 -410.27367 -0.00036753254 -0.00032361844 -0.0011132235 0.00033424428 -410.27367 0 493226 -410.27367 -410.27367 -1.3209943e-05 4.4932853e-07 -2.1377959e-05 -1.8701198e-05 -410.27367 0 Loop time of 0.436136 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 = -410.27180527 -410.273670413 -410.273670413 Force two-norm initial, final = 0.596801 1.52601e-07 Force max component initial, final = 0.517587 4.12573e-08 Final line search alpha, max atom move = 1 4.12573e-08 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36605 | 0.36605 | 0.36605 | 0.0 | 83.93 Neigh | 0.022297 | 0.022297 | 0.022297 | 0.0 | 5.11 Comm | 0.012704 | 0.012704 | 0.012704 | 0.0 | 2.91 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.09 Other | | 0.03461 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493226 -410.20922 -410.20922 181.17135 -281.69977 107.71192 717.50189 -410.20922 0 493300 -410.21176 -410.21176 4.8662372 4.668721 5.155106 4.7748847 -410.21176 0 493400 -410.21178 -410.21178 -1.8056102 -2.7406431 0.01847574 -2.6946632 -410.21178 0 493500 -410.21178 -410.21178 -0.19841358 -0.83680634 0.29680108 -0.055235468 -410.21178 0 493600 -410.21178 -410.21178 -0.080717445 -0.085656178 -0.094486905 -0.06200925 -410.21178 0 493700 -410.21178 -410.21178 -0.00033603147 0.0017828749 -0.0019273416 -0.00086362774 -410.21178 0 493800 -410.21178 -410.21178 2.9576496e-09 -4.3432328e-07 1.1028684e-07 3.3290939e-07 -410.21178 0 493900 -410.21178 -410.21178 1.1843969e-07 1.3595258e-07 9.1240225e-08 1.2812625e-07 -410.21178 0 493992 -410.21178 -410.21178 -1.7825241e-09 -3.3985619e-09 6.1736234e-10 -2.5663726e-09 -410.21178 0 Loop time of 0.757775 on 1 procs for 766 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 = -410.209223813 -410.211783894 -410.211783894 Force two-norm initial, final = 0.699849 5.31199e-12 Force max component initial, final = 0.613932 2.90917e-12 Final line search alpha, max atom move = 1 2.90917e-12 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6483 | 0.6483 | 0.6483 | 0.0 | 85.55 Neigh | 0.023985 | 0.023985 | 0.023985 | 0.0 | 3.17 Comm | 0.021428 | 0.021428 | 0.021428 | 0.0 | 2.83 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.09 Other | | 0.06324 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 493992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493992 -410.14321 -410.14321 206.2177 -270.35139 117.27069 771.7338 -410.14321 0 494000 -410.14536 -410.14536 189.89703 78.303797 311.33226 180.05502 -410.14536 0 494100 -410.14605 -410.14605 -21.961009 -29.368056 -18.444318 -18.070654 -410.14605 0 494200 -410.14606 -410.14606 -1.5691746 -0.2094891 -2.8558911 -1.6421437 -410.14606 0 494300 -410.14606 -410.14606 -0.92768363 -0.53156195 -1.3095515 -0.94193743 -410.14606 0 494400 -410.14606 -410.14606 0.030288659 0.028837439 0.053505111 0.0085234277 -410.14606 0 494500 -410.14606 -410.14606 9.5028024e-05 0.00010655027 0.00010623108 7.2302729e-05 -410.14606 0 494600 -410.14606 -410.14606 -2.1403794e-07 5.1306836e-07 -2.4728636e-06 1.3176815e-06 -410.14606 0 494700 -410.14606 -410.14606 -5.6880495e-08 -3.7508474e-08 -1.0108066e-07 -3.2052355e-08 -410.14606 0 494719 -410.14606 -410.14606 -4.8094867e-09 8.4686342e-09 -1.8712802e-08 -4.1842925e-09 -410.14606 0 Loop time of 0.706096 on 1 procs for 727 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.143207955 -410.146057086 -410.146057086 Force two-norm initial, final = 0.742751 1.90687e-11 Force max component initial, final = 0.660427 1.60153e-11 Final line search alpha, max atom move = 1 1.60153e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60054 | 0.60054 | 0.60054 | 0.0 | 85.05 Neigh | 0.027649 | 0.027649 | 0.027649 | 0.0 | 3.92 Comm | 0.019905 | 0.019905 | 0.019905 | 0.0 | 2.82 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.09 Other | | 0.05721 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 494719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494719 -410.07956 -410.07956 222.5403 -225.43253 116.09594 776.9575 -410.07956 0 494800 -410.08229 -410.08229 0.073268401 -1.7745786 2.9417601 -0.94737632 -410.08229 0 494900 -410.0823 -410.0823 -1.87552 -2.5368707 -0.16421322 -2.9254759 -410.0823 0 495000 -410.0823 -410.0823 -0.080373014 -0.084318979 -0.23310351 0.076303449 -410.0823 0 495100 -410.0823 -410.0823 0.019711224 0.024829464 0.024064282 0.010239926 -410.0823 0 495122 -410.0823 -410.0823 -0.0038111611 -0.0069475213 -0.0022244024 -0.0022615596 -410.0823 0 Loop time of 0.450593 on 1 procs for 403 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.079555538 -410.082304204 -410.082304204 Force two-norm initial, final = 0.734084 9.41678e-06 Force max component initial, final = 0.665004 5.9487e-06 Final line search alpha, max atom move = 1 5.9487e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37473 | 0.37473 | 0.37473 | 0.0 | 83.16 Neigh | 0.028712 | 0.028712 | 0.028712 | 0.0 | 6.37 Comm | 0.012662 | 0.012662 | 0.012662 | 0.0 | 2.81 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.09 Other | | 0.03402 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 495122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495122 -410.02277 -410.02277 232.18122 -147.15142 108.45506 735.24001 -410.02277 0 495200 -410.02509 -410.02509 -9.031358 8.6866997 2.8198926 -38.600666 -410.02509 0 495300 -410.02511 -410.02511 -1.1443914 -1.3469456 -0.87924426 -1.2069844 -410.02511 0 495400 -410.02512 -410.02512 0.041923381 1.7072988 -0.62609963 -0.95542902 -410.02512 0 495500 -410.02512 -410.02512 0.69133833 0.69334167 1.8187888 -0.43811546 -410.02512 0 495600 -410.02512 -410.02512 0.025276969 0.15086293 0.02675654 -0.10178857 -410.02512 0 495700 -410.02512 -410.02512 -0.019302411 -0.024178476 0.012120842 -0.045849599 -410.02512 0 495800 -410.02512 -410.02512 -0.00021968356 -0.0011625415 -0.00015692813 0.00066041897 -410.02512 0 495900 -410.02512 -410.02512 5.3556535e-06 1.3152451e-05 -1.3969248e-06 4.3114348e-06 -410.02512 0 496000 -410.02512 -410.02512 2.6655752e-08 5.6942299e-08 3.8433458e-08 -1.5408502e-08 -410.02512 0 496025 -410.02512 -410.02512 -4.243513e-09 2.6938349e-09 -1.751885e-09 -1.3672489e-08 -410.02512 0 Loop time of 0.919286 on 1 procs for 903 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.022765983 -410.025115227 -410.025115227 Force two-norm initial, final = 0.679794 1.29865e-11 Force max component initial, final = 0.629411 1.17033e-11 Final line search alpha, max atom move = 1 1.17033e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78691 | 0.78691 | 0.78691 | 0.0 | 85.60 Neigh | 0.026959 | 0.026959 | 0.026959 | 0.0 | 2.93 Comm | 0.02599 | 0.02599 | 0.02599 | 0.0 | 2.83 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.09 Other | | 0.07838 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4225 ave 4225 max 4225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 496025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496025 -409.97581 -409.97581 226.42617 -63.036854 94.813145 647.50222 -409.97581 0 496100 -409.97755 -409.97755 -11.803016 -12.871026 -10.269761 -12.268261 -409.97755 0 496200 -409.97757 -409.97757 0.233364 -1.2271808 1.2113285 0.71594432 -409.97757 0 496300 -409.97757 -409.97757 0.37519641 -0.42467225 0.21820961 1.3320519 -409.97757 0 496400 -409.97757 -409.97757 -0.045298183 0.10250238 -0.76976038 0.53136345 -409.97757 0 496500 -409.97757 -409.97757 0.020934827 0.18063821 -0.06406252 -0.053771214 -409.97757 0 496588 -409.97757 -409.97757 0.006639486 -0.014324812 0.012189608 0.022053662 -409.97757 0 Loop time of 0.566195 on 1 procs for 563 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.97581252 -409.977569895 -409.977569895 Force two-norm initial, final = 0.589159 2.49929e-05 Force max component initial, final = 0.554408 1.88817e-05 Final line search alpha, max atom move = 1 1.88817e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47763 | 0.47763 | 0.47763 | 0.0 | 84.36 Neigh | 0.025076 | 0.025076 | 0.025076 | 0.0 | 4.43 Comm | 0.01632 | 0.01632 | 0.01632 | 0.0 | 2.88 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.09 Other | | 0.04658 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 49 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496588 -409.94021 -409.94021 193.94203 -12.958152 73.815763 520.96847 -409.94021 0 496600 -409.94111 -409.94111 -12.821946 -20.397186 -19.499627 1.430974 -409.94111 0 496700 -409.94131 -409.94131 -6.6037103 -7.0535835 -12.858562 0.10101478 -409.94131 0 496800 -409.94131 -409.94131 0.033394764 0.349058 -0.6375419 0.38866819 -409.94131 0 496855 -409.94131 -409.94131 -0.00063539971 -0.0033343457 0.00092573829 0.00050240827 -409.94131 0 Loop time of 0.290068 on 1 procs for 267 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.940212807 -409.941311296 -409.941311296 Force two-norm initial, final = 0.470564 7.66209e-06 Force max component initial, final = 0.44615 2.85604e-06 Final line search alpha, max atom move = 1 2.85604e-06 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23367 | 0.23367 | 0.23367 | 0.0 | 80.56 Neigh | 0.024241 | 0.024241 | 0.024241 | 0.0 | 8.36 Comm | 0.0088534 | 0.0088534 | 0.0088534 | 0.0 | 3.05 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.09 Other | | 0.02301 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496855 -409.91652 -409.91652 138.23838 -4.6649636 47.864269 371.51583 -409.91652 0 496900 -409.91702 -409.91702 27.349904 25.845735 30.06932 26.134655 -409.91702 0 497000 -409.91704 -409.91704 0.29455786 -0.21478529 0.57716638 0.52129249 -409.91704 0 497100 -409.91704 -409.91704 0.25651907 0.82352126 -0.17584251 0.12187844 -409.91704 0 497200 -409.91704 -409.91704 0.28573815 0.5261777 0.22344106 0.10759568 -409.91704 0 497300 -409.91704 -409.91704 0.0017994243 -0.00078414876 0.0054355886 0.00074683317 -409.91704 0 497400 -409.91704 -409.91704 1.1011905e-05 3.0230914e-05 -6.7834714e-06 9.5882727e-06 -409.91704 0 497500 -409.91704 -409.91704 5.8842062e-05 5.7095028e-05 5.6524749e-05 6.2906409e-05 -409.91704 0 497600 -409.91704 -409.91704 2.6757613e-08 1.8183681e-07 -1.8739915e-07 8.583518e-08 -409.91704 0 497622 -409.91704 -409.91704 3.713624e-08 3.0633577e-08 4.267232e-08 3.8102824e-08 -409.91704 0 Loop time of 0.760065 on 1 procs for 767 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.916518208 -409.917041884 -409.917041884 Force two-norm initial, final = 0.33339 6.45542e-11 Force max component initial, final = 0.318213 3.65546e-11 Final line search alpha, max atom move = 1 3.65546e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65302 | 0.65302 | 0.65302 | 0.0 | 85.92 Neigh | 0.019505 | 0.019505 | 0.019505 | 0.0 | 2.57 Comm | 0.021601 | 0.021601 | 0.021601 | 0.0 | 2.84 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.09 Other | | 0.06508 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497622 -409.90499 -409.90499 81.173017 2.0089852 23.769464 217.7406 -409.90499 0 497700 -409.90514 -409.90514 -1.5241051 -0.69424204 -1.8272765 -2.0507968 -409.90514 0 497800 -409.90514 -409.90514 -1.0655206 -0.42448545 -2.8382213 0.066145002 -409.90514 0 497900 -409.90514 -409.90514 -0.30722685 -0.18505532 0.49334276 -1.229968 -409.90514 0 498000 -409.90514 -409.90514 -0.18566116 -0.11158231 -0.27346803 -0.17193314 -409.90514 0 498100 -409.90514 -409.90514 -0.00051628754 -0.00047229857 -0.00062655851 -0.00045000554 -409.90514 0 498200 -409.90514 -409.90514 -8.512042e-08 -4.8017625e-06 2.1006768e-06 2.4457245e-06 -409.90514 0 498235 -409.90514 -409.90514 1.3835023e-07 3.3605653e-07 1.6766542e-07 -8.8671258e-08 -409.90514 0 Loop time of 0.623812 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 = -409.904990915 -409.905143761 -409.905143761 Force two-norm initial, final = 0.193054 2.57864e-09 Force max component initial, final = 0.186522 5.24983e-10 Final line search alpha, max atom move = 1 5.24983e-10 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53739 | 0.53739 | 0.53739 | 0.0 | 86.15 Neigh | 0.014415 | 0.014415 | 0.014415 | 0.0 | 2.31 Comm | 0.017601 | 0.017601 | 0.017601 | 0.0 | 2.82 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.10 Other | | 0.05367 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 498235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498235 -409.90579 -409.90579 33.498564 29.796343 4.2206768 66.478671 -409.90579 0 498300 -409.9058 -409.9058 2.066861 1.0488534 3.0498574 2.1018722 -409.9058 0 498400 -409.9058 -409.9058 -0.13812401 0.22000655 0.44626489 -1.0806435 -409.9058 0 498500 -409.9058 -409.9058 0.88559081 0.97014054 0.92202231 0.76460957 -409.9058 0 498600 -409.9058 -409.9058 -0.071103641 -0.21185319 -0.021262385 0.019804655 -409.9058 0 498700 -409.9058 -409.9058 0.11169663 0.18181483 0.048501807 0.10477326 -409.9058 0 498800 -409.9058 -409.9058 -0.0025781017 0.010223471 -0.012687121 -0.0052706557 -409.9058 0 498900 -409.9058 -409.9058 -0.00048595908 -0.0004327163 -0.00087029075 -0.00015487019 -409.9058 0 498995 -409.9058 -409.9058 3.7000957e-05 3.5421224e-05 2.7264182e-05 4.8317465e-05 -409.9058 0 Loop time of 0.751478 on 1 procs for 760 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.905787399 -409.905802456 -409.905802456 Force two-norm initial, final = 0.0640064 5.66506e-08 Force max component initial, final = 0.0569511 4.13926e-08 Final line search alpha, max atom move = 1 4.13926e-08 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65846 | 0.65846 | 0.65846 | 0.0 | 87.62 Neigh | 0.0052819 | 0.0052819 | 0.0052819 | 0.0 | 0.70 Comm | 0.020803 | 0.020803 | 0.020803 | 0.0 | 2.77 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.10 Other | | 0.06605 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 498995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498995 -409.91861 -409.91861 -21.58017 43.861577 -15.951417 -92.650671 -409.91861 0 499000 -409.9187 -409.9187 -20.177243 20.599485 -23.504684 -57.626528 -409.9187 0 499100 -409.91872 -409.91872 -0.08672849 -0.075396848 1.2559897 -1.4407783 -409.91872 0 499200 -409.91872 -409.91872 -0.012356788 -0.35749586 0.15574576 0.16467974 -409.91872 0 499300 -409.91872 -409.91872 -0.12586525 0.020498469 -0.067437951 -0.33065627 -409.91872 0 499400 -409.91872 -409.91872 0.088141165 0.61589872 -0.1414739 -0.21000133 -409.91872 0 499500 -409.91872 -409.91872 0.0028973493 0.0021927359 0.002824397 0.0036749151 -409.91872 0 499600 -409.91872 -409.91872 7.472122e-05 0.00040677935 0.0016743095 -0.0018569252 -409.91872 0 499700 -409.91872 -409.91872 -2.2599357e-08 -4.3909732e-07 -4.2076524e-08 4.1337577e-07 -409.91872 0 499800 -409.91872 -409.91872 -1.9533879e-09 -2.1370979e-09 -1.2131534e-08 8.4084686e-09 -409.91872 0 499846 -409.91872 -409.91872 -4.1183623e-09 -5.2634807e-09 -4.1385576e-10 -6.6777505e-09 -409.91872 0 Loop time of 0.846866 on 1 procs for 851 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.918613623 -409.918722382 -409.918722382 Force two-norm initial, final = 0.10087 9.08949e-12 Force max component initial, final = 0.0793742 5.72092e-12 Final line search alpha, max atom move = 1 5.72092e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74024 | 0.74024 | 0.74024 | 0.0 | 87.41 Neigh | 0.008106 | 0.008106 | 0.008106 | 0.0 | 0.96 Comm | 0.023395 | 0.023395 | 0.023395 | 0.0 | 2.76 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.10 Other | | 0.07413 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 499846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499846 -409.94289 -409.94289 -91.051335 29.796339 -39.774603 -263.17574 -409.94289 0 499900 -409.94334 -409.94334 14.447045 6.9032896 28.62055 7.817296 -409.94334 0 500000 -409.94335 -409.94335 -1.1324835 -1.0314831 -1.8132195 -0.55274801 -409.94335 0 500100 -409.94335 -409.94335 -0.96796648 -0.851457 -0.23013508 -1.8223074 -409.94335 0 500200 -409.94335 -409.94335 0.0035974293 0.0049731953 0.0011012076 0.004717885 -409.94335 0 500298 -409.94335 -409.94335 0.00058686722 -0.0036099822 0.00017162385 0.00519896 -409.94335 0 Loop time of 0.436126 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 = -409.942892506 -409.943349659 -409.943349659 Force two-norm initial, final = 0.246837 6.1023e-06 Force max component initial, final = 0.225458 4.45394e-06 Final line search alpha, max atom move = 1 4.45394e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36856 | 0.36856 | 0.36856 | 0.0 | 84.51 Neigh | 0.018683 | 0.018683 | 0.018683 | 0.0 | 4.28 Comm | 0.012477 | 0.012477 | 0.012477 | 0.0 | 2.86 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.09 Other | | 0.03593 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500298 -409.97826 -409.97826 -153.64381 30.240035 -62.397374 -428.77409 -409.97826 0 500300 -409.97832 -409.97832 -46.783263 -94.856294 -83.738748 38.245251 -409.97832 0 500400 -409.97928 -409.97928 4.0988095 10.029943 -2.2292427 4.4957279 -409.97928 0 500500 -409.97928 -409.97928 2.3943123 1.2316494 4.5443025 1.4069849 -409.97928 0 500600 -409.97928 -409.97928 0.48259165 1.0885736 0.13782592 0.2213754 -409.97928 0 500700 -409.97928 -409.97928 -0.02655818 -0.097397624 -0.059903298 0.077626383 -409.97928 0 500800 -409.97928 -409.97928 -0.00035312111 -0.00064150552 -0.0020858729 0.0016680151 -409.97928 0 500900 -409.97928 -409.97928 -5.1846836e-05 -7.7372521e-05 -2.1517659e-05 -5.6650329e-05 -409.97928 0 500949 -409.97928 -409.97928 6.3415908e-08 -1.4172643e-07 -3.2567854e-07 6.5765269e-07 -409.97928 0 Loop time of 0.633046 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 = -409.978257423 -409.979282962 -409.979282962 Force two-norm initial, final = 0.394521 7.00881e-10 Force max component initial, final = 0.367291 5.6337e-10 Final line search alpha, max atom move = 1 5.6337e-10 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54441 | 0.54441 | 0.54441 | 0.0 | 86.00 Neigh | 0.015321 | 0.015321 | 0.015321 | 0.0 | 2.42 Comm | 0.017943 | 0.017943 | 0.017943 | 0.0 | 2.83 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.11 Other | | 0.05457 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 500949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500949 -410.02426 -410.02426 -190.46766 74.903294 -78.209122 -568.09715 -410.02426 0 501000 -410.0259 -410.0259 -2.8054618 -15.143256 53.466471 -46.739601 -410.0259 0 501100 -410.02594 -410.02594 0.022744454 0.12589185 -0.54036966 0.48271118 -410.02594 0 501200 -410.02594 -410.02594 -0.23190985 -0.4045978 -0.16901584 -0.12211591 -410.02594 0 501300 -410.02594 -410.02594 -0.026317224 -0.026555721 -0.027720525 -0.024675426 -410.02594 0 501400 -410.02594 -410.02594 3.0304267e-05 0.0005371664 0.00045325464 -0.00089950824 -410.02594 0 501500 -410.02594 -410.02594 2.374604e-07 1.3302397e-07 -4.6966487e-07 1.0490221e-06 -410.02594 0 501588 -410.02594 -410.02594 1.7729692e-09 -1.5309869e-09 -1.0941467e-09 7.9440411e-09 -410.02594 0 Loop time of 0.625163 on 1 procs for 639 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.024263331 -410.02594499 -410.02594499 Force two-norm initial, final = 0.521821 1.05491e-11 Force max component initial, final = 0.486568 6.80445e-12 Final line search alpha, max atom move = 1 6.80445e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52551 | 0.52551 | 0.52551 | 0.0 | 84.06 Neigh | 0.028965 | 0.028965 | 0.028965 | 0.0 | 4.63 Comm | 0.018188 | 0.018188 | 0.018188 | 0.0 | 2.91 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.10 Other | | 0.05178 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 501588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501588 -410.07956 -410.07956 -204.80207 141.40081 -87.699959 -668.10708 -410.07956 0 501600 -410.08147 -410.08147 -61.101657 -75.697387 -71.948201 -35.659382 -410.08147 0 501700 -410.08181 -410.08181 11.404925 24.525065 -18.858265 28.547974 -410.08181 0 501800 -410.08183 -410.08183 0.04632212 0.073151664 -0.12129614 0.18711083 -410.08183 0 501900 -410.08183 -410.08183 -0.012763686 0.013107077 -0.057406978 0.0060088414 -410.08183 0 502000 -410.08183 -410.08183 -3.9325157e-05 0.0034738706 -0.005106673 0.0015148269 -410.08183 0 502100 -410.08183 -410.08183 -7.3835589e-08 -2.5931264e-06 3.351482e-06 -9.7986238e-07 -410.08183 0 502200 -410.08183 -410.08183 8.3498793e-09 1.3103943e-08 7.5228063e-09 4.422889e-09 -410.08183 0 502254 -410.08183 -410.08183 -4.9893103e-10 -1.3029454e-09 -2.06592e-09 1.8720723e-09 -410.08183 0 Loop time of 0.696637 on 1 procs for 666 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.079559898 -410.081834732 -410.081834732 Force two-norm initial, final = 0.618976 4.50407e-12 Force max component initial, final = 0.572125 1.76883e-12 Final line search alpha, max atom move = 1 1.76883e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57144 | 0.57144 | 0.57144 | 0.0 | 82.03 Neigh | 0.045531 | 0.045531 | 0.045531 | 0.0 | 6.54 Comm | 0.021224 | 0.021224 | 0.021224 | 0.0 | 3.05 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.09 Other | | 0.05767 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 Neighbor list builds = 104 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 : 502254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502254 -410.14135 -410.14135 -208.16418 194.81184 -94.239772 -725.06461 -410.14135 0 502300 -410.14395 -410.14395 -69.479542 20.945513 -123.32048 -106.06366 -410.14395 0 502400 -410.14403 -410.14403 4.2190239 4.1334857 3.8860857 4.6375002 -410.14403 0 502500 -410.14403 -410.14403 -0.062482603 0.58920518 -0.16254355 -0.61410943 -410.14403 0 502600 -410.14403 -410.14403 -0.26258025 0.4045896 -0.275843 -0.91648736 -410.14403 0 502700 -410.14403 -410.14403 0.0012630197 0.013080389 0.015292392 -0.024583722 -410.14403 0 502752 -410.14403 -410.14403 0.054486128 0.078623357 0.073944383 0.010890644 -410.14403 0 Loop time of 0.509119 on 1 procs for 498 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.141354962 -410.144034199 -410.144034199 Force two-norm initial, final = 0.67888 9.34531e-05 Force max component initial, final = 0.620784 6.729e-05 Final line search alpha, max atom move = 1 6.729e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41173 | 0.41173 | 0.41173 | 0.0 | 80.87 Neigh | 0.039391 | 0.039391 | 0.039391 | 0.0 | 7.74 Comm | 0.015483 | 0.015483 | 0.015483 | 0.0 | 3.04 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.09 Other | | 0.04196 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502752 -410.20535 -410.20535 -203.58843 224.15664 -98.08254 -736.83939 -410.20535 0 502800 -410.20804 -410.20804 -1.6829283 23.221313 -11.597941 -16.672157 -410.20804 0 502900 -410.20812 -410.20812 -6.2081887 0.76925295 -9.5800657 -9.8137532 -410.20812 0 503000 -410.20812 -410.20812 -2.8122336 -3.9916746 0.46428437 -4.9093105 -410.20812 0 503100 -410.20813 -410.20813 -1.3718178 -0.10284254 -1.7926549 -2.2199559 -410.20813 0 503200 -410.20813 -410.20813 0.069952017 0.022319306 0.072340178 0.11519657 -410.20813 0 503300 -410.20813 -410.20813 0.00093264759 0.00088434517 0.0014510504 0.00046254725 -410.20813 0 503400 -410.20813 -410.20813 1.138309e-05 5.7163343e-06 2.0242242e-05 8.1906924e-06 -410.20813 0 503500 -410.20813 -410.20813 -7.2699667e-08 -1.1273402e-07 -6.5724922e-08 -3.9640053e-08 -410.20813 0 503538 -410.20813 -410.20813 1.0684872e-09 -4.1903307e-09 3.3271994e-09 4.0685927e-09 -410.20813 0 Loop time of 0.778447 on 1 procs for 786 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.205352515 -410.20812572 -410.20812572 Force two-norm initial, final = 0.695472 1.39036e-11 Force max component initial, final = 0.630747 3.58551e-12 Final line search alpha, max atom move = 1 3.58551e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65333 | 0.65333 | 0.65333 | 0.0 | 83.93 Neigh | 0.035868 | 0.035868 | 0.035868 | 0.0 | 4.61 Comm | 0.022907 | 0.022907 | 0.022907 | 0.0 | 2.94 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.09 Other | | 0.06548 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 503538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503538 -410.26587 -410.26587 -184.07808 235.65525 -95.08488 -692.80461 -410.26587 0 503600 -410.26828 -410.26828 0.31335946 -6.1172593 -2.3340284 9.3913662 -410.26828 0 503700 -410.26831 -410.26831 -2.0393451 -1.9422194 -4.2856005 0.10978461 -410.26831 0 503800 -410.26831 -410.26831 0.0040056916 0.0052453652 0.010269997 -0.003498287 -410.26831 0 503900 -410.26831 -410.26831 -0.003508914 -0.01113408 0.0062031923 -0.0055958544 -410.26831 0 504000 -410.26831 -410.26831 -3.1167593e-06 -1.0942409e-05 -9.4123554e-06 1.1004486e-05 -410.26831 0 504100 -410.26831 -410.26831 -2.7102001e-09 -9.3325368e-09 1.4433635e-11 1.187503e-09 -410.26831 0 504157 -410.26831 -410.26831 -1.1270439e-09 8.6791554e-10 -2.4995325e-10 -3.9990939e-09 -410.26831 0 Loop time of 0.639876 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 = -410.265874496 -410.268307976 -410.268307976 Force two-norm initial, final = 0.659518 5.55366e-12 Force max component initial, final = 0.592945 3.42333e-12 Final line search alpha, max atom move = 1 3.42333e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54595 | 0.54595 | 0.54595 | 0.0 | 85.32 Neigh | 0.018629 | 0.018629 | 0.018629 | 0.0 | 2.91 Comm | 0.018442 | 0.018442 | 0.018442 | 0.0 | 2.88 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.09 Other | | 0.05615 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 504157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504157 -410.31603 -410.31603 -143.71065 227.85832 -83.083277 -575.90698 -410.31603 0 504200 -410.31762 -410.31762 -2.2323789 0.043386888 -4.4626141 -2.2779095 -410.31762 0 504300 -410.31768 -410.31768 0.16365241 0.84457079 2.7525917 -3.1062053 -410.31768 0 504400 -410.31768 -410.31768 -0.060009044 0.029064766 0.1326291 -0.341721 -410.31768 0 504500 -410.31768 -410.31768 0.022618888 0.17833994 0.091378971 -0.20186225 -410.31768 0 504600 -410.31768 -410.31768 0.0009134826 0.0008157115 0.00097826369 0.0009464726 -410.31768 0 504700 -410.31768 -410.31768 -6.8466004e-08 -1.06883e-07 3.0300484e-09 -1.0154507e-07 -410.31768 0 504718 -410.31768 -410.31768 1.2228212e-08 5.9174215e-09 2.5081031e-09 2.8259111e-08 -410.31768 0 Loop time of 0.569396 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 = -410.316025342 -410.317675445 -410.317675445 Force two-norm initial, final = 0.556593 4.2581e-11 Force max component initial, final = 0.492818 2.41864e-11 Final line search alpha, max atom move = 1 2.41864e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47891 | 0.47891 | 0.47891 | 0.0 | 84.11 Neigh | 0.024664 | 0.024664 | 0.024664 | 0.0 | 4.33 Comm | 0.016734 | 0.016734 | 0.016734 | 0.0 | 2.94 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.09 Other | | 0.04848 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 504718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504718 -410.34846 -410.34846 -81.266916 195.79966 -64.046508 -375.5539 -410.34846 0 504800 -410.34912 -410.34912 -1.5038577 3.1147364 3.5359495 -11.162259 -410.34912 0 504900 -410.34914 -410.34914 0.5704667 1.4223722 -0.33512421 0.62415206 -410.34914 0 505000 -410.34914 -410.34914 0.15411875 -0.080351829 -1.0068752 1.5495832 -410.34914 0 505100 -410.34914 -410.34914 -0.053707313 -0.11509947 0.027373324 -0.07339579 -410.34914 0 505200 -410.34914 -410.34914 -0.44303668 -0.3287076 -0.63705324 -0.36334921 -410.34914 0 505239 -410.34914 -410.34914 0.065418956 0.039147219 0.079318258 0.077791392 -410.34914 0 Loop time of 0.528318 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 = -410.348459203 -410.349144872 -410.349144872 Force two-norm initial, final = 0.379255 0.0001151 Force max component initial, final = 0.321332 6.78661e-05 Final line search alpha, max atom move = 1 6.78661e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43669 | 0.43669 | 0.43669 | 0.0 | 82.66 Neigh | 0.03084 | 0.03084 | 0.03084 | 0.0 | 5.84 Comm | 0.015767 | 0.015767 | 0.015767 | 0.0 | 2.98 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.10 Other | | 0.04441 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505239 -410.35716 -410.35716 -3.1942784 136.42055 -42.954502 -103.04889 -410.35716 0 505300 -410.35723 -410.35723 5.5402045 -3.2659045 4.423548 15.46297 -410.35723 0 505400 -410.35723 -410.35723 -1.4028097 -2.5965489 0.39619047 -2.0080707 -410.35723 0 505500 -410.35723 -410.35723 1.4309857 0.11018494 3.4994374 0.68333487 -410.35723 0 505600 -410.35723 -410.35723 0.15299013 0.27106062 -0.020890605 0.20880037 -410.35723 0 505700 -410.35723 -410.35723 -0.01298385 -0.0027572188 -0.019689864 -0.016504467 -410.35723 0 505800 -410.35723 -410.35723 7.2741436e-05 0.00032224907 0.00022792265 -0.00033194742 -410.35723 0 505900 -410.35723 -410.35723 2.3874228e-06 2.770769e-06 1.6325016e-06 2.7589979e-06 -410.35723 0 505946 -410.35723 -410.35723 2.913955e-09 -3.3401466e-07 5.3247912e-08 2.8950861e-07 -410.35723 0 Loop time of 0.672737 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.35715521 -410.357232542 -410.357232542 Force two-norm initial, final = 0.15381 4.10584e-10 Force max component initial, final = 0.116716 2.85737e-10 Final line search alpha, max atom move = 1 2.85737e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58469 | 0.58469 | 0.58469 | 0.0 | 86.91 Neigh | 0.0090342 | 0.0090342 | 0.0090342 | 0.0 | 1.34 Comm | 0.019089 | 0.019089 | 0.019089 | 0.0 | 2.84 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.10 Other | | 0.05913 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 505946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505946 -410.33961 -410.33961 78.559207 54.582481 -24.198291 205.29343 -410.33961 0 506000 -410.3399 -410.3399 18.581501 18.316933 19.62414 17.803429 -410.3399 0 506100 -410.3399 -410.3399 -0.45207014 -1.5862446 -0.62503619 0.85507041 -410.3399 0 506200 -410.3399 -410.3399 -0.24684239 -0.58621477 0.27967032 -0.43398274 -410.3399 0 506300 -410.3399 -410.3399 -0.60762855 -0.57962955 -0.5576124 -0.68564369 -410.3399 0 506400 -410.3399 -410.3399 -0.0045875407 0.016099727 -0.0040324999 -0.02582985 -410.3399 0 506500 -410.3399 -410.3399 0.00015054374 0.00024127198 8.6505265e-05 0.00012385398 -410.3399 0 506600 -410.3399 -410.3399 9.7870519e-08 1.3473284e-06 2.8144741e-06 -3.868191e-06 -410.3399 0 506700 -410.3399 -410.3399 1.4517487e-09 3.4647915e-08 1.9531336e-08 -4.9824005e-08 -410.3399 0 506800 -410.3399 -410.3399 2.1815604e-09 -3.4389202e-08 -1.2993211e-08 5.3927094e-08 -410.3399 0 506811 -410.3399 -410.3399 -4.6519769e-09 -6.7758895e-09 9.8132728e-10 -8.1613684e-09 -410.3399 0 Loop time of 0.827576 on 1 procs for 865 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.33960822 -410.339903032 -410.339903032 Force two-norm initial, final = 0.196591 1.15852e-11 Force max component initial, final = 0.17564 6.98231e-12 Final line search alpha, max atom move = 1 6.98231e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72133 | 0.72133 | 0.72133 | 0.0 | 87.16 Neigh | 0.0092511 | 0.0092511 | 0.0092511 | 0.0 | 1.12 Comm | 0.023224 | 0.023224 | 0.023224 | 0.0 | 2.81 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.10 Other | | 0.07279 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506811 -410.29784 -410.29784 149.54949 -39.117447 -9.5611993 497.32713 -410.29784 0 506900 -410.29916 -410.29916 2.8381767 6.3026737 0.78430702 1.4275495 -410.29916 0 507000 -410.29916 -410.29916 -0.58163082 1.2866749 -0.18418984 -2.8473775 -410.29916 0 507100 -410.29916 -410.29916 -0.070722256 -0.1260788 -0.088577251 0.0024892864 -410.29916 0 507200 -410.29916 -410.29916 -0.0045237683 -0.0064272578 -0.0072185206 7.4473464e-05 -410.29916 0 507300 -410.29916 -410.29916 8.9737466e-07 -3.1893806e-06 9.259818e-07 4.9555227e-06 -410.29916 0 507400 -410.29916 -410.29916 -2.5364496e-09 6.9530811e-09 -2.60775e-10 -1.4301655e-08 -410.29916 0 507417 -410.29916 -410.29916 -5.3164481e-09 -3.6131192e-09 -7.9714732e-09 -4.3647519e-09 -410.29916 0 Loop time of 0.593913 on 1 procs for 606 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.297841399 -410.299161586 -410.299161586 Force two-norm initial, final = 0.452785 1.19635e-11 Force max component initial, final = 0.425518 6.82132e-12 Final line search alpha, max atom move = 1 6.82132e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50473 | 0.50473 | 0.50473 | 0.0 | 84.98 Neigh | 0.020057 | 0.020057 | 0.020057 | 0.0 | 3.38 Comm | 0.017159 | 0.017159 | 0.017159 | 0.0 | 2.89 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.10 Other | | 0.05129 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 507417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507417 -410.23731 -410.23731 197.17527 -133.13221 0.50969063 724.14833 -410.23731 0 507500 -410.23992 -410.23992 18.583278 22.897613 0.84144922 32.010773 -410.23992 0 507600 -410.23993 -410.23993 3.0762965 2.9359241 1.4539874 4.8389779 -410.23993 0 507700 -410.23993 -410.23993 3.1078153 1.3030259 2.7871025 5.2333176 -410.23993 0 507800 -410.23993 -410.23993 -1.5276538 -3.4643531 -0.35006756 -0.76854068 -410.23993 0 507900 -410.23993 -410.23993 -0.086002733 0.086582703 -0.21289343 -0.13169747 -410.23993 0 508000 -410.23993 -410.23993 -0.049400017 -0.086312588 -0.0095802216 -0.05230724 -410.23993 0 508100 -410.23993 -410.23993 -0.054450346 -0.0033693467 -0.13225811 -0.027723578 -410.23993 0 508200 -410.23993 -410.23993 0.00056182236 -0.00042627542 -0.00040871321 0.0025204557 -410.23993 0 508300 -410.23993 -410.23993 -1.8935927e-07 5.848357e-08 -1.239977e-07 -5.0256369e-07 -410.23993 0 508375 -410.23993 -410.23993 -8.9119363e-09 -9.6406713e-09 -8.4739348e-09 -8.6212028e-09 -410.23993 0 Loop time of 0.961782 on 1 procs for 958 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.237306972 -410.239929929 -410.239929929 Force two-norm initial, final = 0.665598 1.42396e-11 Force max component initial, final = 0.619661 8.2525e-12 Final line search alpha, max atom move = 1 8.2525e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82203 | 0.82203 | 0.82203 | 0.0 | 85.47 Neigh | 0.027141 | 0.027141 | 0.027141 | 0.0 | 2.82 Comm | 0.027686 | 0.027686 | 0.027686 | 0.0 | 2.88 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.10 Other | | 0.08374 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 59 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508375 -410.16466 -410.16466 222.91901 -209.07306 9.8660564 867.96404 -410.16466 0 508400 -410.16811 -410.16811 31.857502 26.514636 58.853127 10.204742 -410.16811 0 508500 -410.16831 -410.16831 -1.3146035 -0.50510519 -3.0654236 -0.37328183 -410.16831 0 508600 -410.16831 -410.16831 -3.0199479 -0.31827109 -6.51057 -2.2310027 -410.16831 0 508700 -410.16831 -410.16831 -0.82741132 -2.4760705 -0.34862444 0.34246094 -410.16831 0 508800 -410.16831 -410.16831 0.076615452 0.11627238 0.058367251 0.055206721 -410.16831 0 508900 -410.16831 -410.16831 -0.044986818 -0.066349248 0.13194218 -0.20055339 -410.16831 0 508971 -410.16831 -410.16831 -0.0071938522 -0.016371411 -0.00091429979 -0.0042958461 -410.16831 0 Loop time of 0.594901 on 1 procs for 596 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.164660892 -410.168307685 -410.168307685 Force two-norm initial, final = 0.805963 2.19048e-05 Force max component initial, final = 0.74284 1.40172e-05 Final line search alpha, max atom move = 1 1.40172e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50296 | 0.50296 | 0.50296 | 0.0 | 84.55 Neigh | 0.022466 | 0.022466 | 0.022466 | 0.0 | 3.78 Comm | 0.017366 | 0.017366 | 0.017366 | 0.0 | 2.92 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.09 Other | | 0.05142 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 508971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508971 -410.08635 -410.08635 240.0405 -245.86416 22.391311 943.59433 -410.08635 0 509000 -410.09026 -410.09026 -46.849798 -17.234589 -31.286992 -92.027812 -410.09026 0 509100 -410.09053 -410.09053 -8.6244718 -21.187172 -10.784347 6.098104 -410.09053 0 509200 -410.09053 -410.09053 -1.1883533 -3.8447256 1.6205506 -1.3408851 -410.09053 0 509300 -410.09053 -410.09053 -0.41392802 0.58424205 -1.2944587 -0.53156737 -410.09053 0 509400 -410.09053 -410.09053 0.052909956 0.081662105 0.019791766 0.057275997 -410.09053 0 509500 -410.09053 -410.09053 0.00015011282 0.00097223087 -0.0006880913 0.00016619889 -410.09053 0 509600 -410.09053 -410.09053 2.5381466e-06 1.3525311e-06 -5.0691316e-06 1.133104e-05 -410.09053 0 509632 -410.09053 -410.09053 9.881294e-08 1.3115226e-06 -1.85815e-06 8.4306621e-07 -410.09053 0 Loop time of 0.667982 on 1 procs for 661 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.086350391 -410.090530909 -410.090530909 Force two-norm initial, final = 0.879481 2.13803e-09 Force max component initial, final = 0.807707 1.5908e-09 Final line search alpha, max atom move = 1 1.5908e-09 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56439 | 0.56439 | 0.56439 | 0.0 | 84.49 Neigh | 0.025283 | 0.025283 | 0.025283 | 0.0 | 3.78 Comm | 0.019449 | 0.019449 | 0.019449 | 0.0 | 2.91 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.10 Other | | 0.05807 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 509632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509632 -410.05191 -410.05191 162.43257 48.595853 -58.873888 497.57574 -410.05191 0 509700 -410.05293 -410.05293 19.811836 19.676385 37.930606 1.8285183 -410.05293 0 509800 -410.05294 -410.05294 -2.1735265 -2.2880103 -1.9194767 -2.3130924 -410.05294 0 509900 -410.05294 -410.05294 0.0112249 0.0090603493 0.016964551 0.0076497996 -410.05294 0 510000 -410.05294 -410.05294 0.00021525536 0.00011850838 -0.00049380896 0.0010210667 -410.05294 0 510100 -410.05294 -410.05294 -1.9796151e-05 9.8420031e-05 -8.2816532e-05 -7.4991953e-05 -410.05294 0 510200 -410.05294 -410.05294 2.3644691e-06 1.8239516e-06 2.9504099e-06 2.3190459e-06 -410.05294 0 510300 -410.05294 -410.05294 -6.8759036e-08 -9.2467357e-08 -6.6685592e-08 -4.7124157e-08 -410.05294 0 510364 -410.05294 -410.05294 7.8170026e-10 4.3848862e-09 2.0237898e-11 -2.0600233e-09 -410.05294 0 Loop time of 0.694413 on 1 procs for 732 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.051909452 -410.052943864 -410.052943864 Force two-norm initial, final = 0.450598 4.675e-12 Force max component initial, final = 0.426001 3.75466e-12 Final line search alpha, max atom move = 1 3.75466e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5967 | 0.5967 | 0.5967 | 0.0 | 85.93 Neigh | 0.016234 | 0.016234 | 0.016234 | 0.0 | 2.34 Comm | 0.019705 | 0.019705 | 0.019705 | 0.0 | 2.84 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.09 Other | | 0.061 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 510364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510364 -409.96776 -409.96776 275.64531 -224.67819 27.661459 1023.9527 -409.96776 0 510400 -409.97218 -409.97218 5.6877314 -40.299931 24.459669 32.903456 -409.97218 0 510500 -409.97241 -409.97241 -3.8152086 1.1019626 -5.9642335 -6.5833549 -409.97241 0 510600 -409.97241 -409.97241 -1.0531309 -2.3841523 -0.72774047 -0.04750007 -409.97241 0 510700 -409.97241 -409.97241 -0.088620989 -0.87263863 1.1451122 -0.53833654 -409.97241 0 510800 -409.97241 -409.97241 -0.0055187608 -0.04186036 -0.01554247 0.040846547 -409.97241 0 510900 -409.97241 -409.97241 -0.0092329134 -0.013004368 -0.0061913723 -0.0085029997 -409.97241 0 511000 -409.97241 -409.97241 -0.00013119943 -0.00035131822 0.0002584571 -0.00030073719 -409.97241 0 511100 -409.97241 -409.97241 6.0616517e-08 1.4669574e-06 -1.7577711e-06 4.7266323e-07 -409.97241 0 511200 -409.97241 -409.97241 -3.4154909e-08 5.2128773e-09 -1.2888408e-08 -9.4789196e-08 -409.97241 0 511234 -409.97241 -409.97241 -1.6906521e-09 2.8099987e-09 -3.7870816e-09 -4.0948733e-09 -409.97241 0 Loop time of 0.869068 on 1 procs for 870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.967764758 -409.972408581 -409.972408581 Force two-norm initial, final = 0.943759 5.72192e-12 Force max component initial, final = 0.876776 3.50563e-12 Final line search alpha, max atom move = 1 3.50563e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74061 | 0.74061 | 0.74061 | 0.0 | 85.22 Neigh | 0.027129 | 0.027129 | 0.027129 | 0.0 | 3.12 Comm | 0.025374 | 0.025374 | 0.025374 | 0.0 | 2.92 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.09 Other | | 0.07499 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 511234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511234 -409.89417 -409.89417 282.26765 -180.92224 37.699351 990.02585 -409.89417 0 511300 -409.89827 -409.89827 -61.769675 -33.036256 -60.319337 -91.953431 -409.89827 0 511400 -409.89833 -409.89833 0.23394796 2.7483021 1.5787779 -3.6252361 -409.89833 0 511500 -409.89834 -409.89834 1.5993828 1.9098493 1.8869844 1.0013146 -409.89834 0 511600 -409.89834 -409.89834 0.0042411147 0.010894049 -0.033684916 0.035514211 -409.89834 0 511687 -409.89834 -409.89834 -0.00041173055 -0.00048050172 0.0010816775 -0.0018363675 -409.89834 0 Loop time of 0.488447 on 1 procs for 453 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.894169091 -409.898335404 -409.898335404 Force two-norm initial, final = 0.904482 6.57333e-06 Force max component initial, final = 0.847921 1.57254e-06 Final line search alpha, max atom move = 1 1.57254e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40373 | 0.40373 | 0.40373 | 0.0 | 82.66 Neigh | 0.028152 | 0.028152 | 0.028152 | 0.0 | 5.76 Comm | 0.014597 | 0.014597 | 0.014597 | 0.0 | 2.99 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.10 Other | | 0.04142 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511687 -409.83085 -409.83085 273.31506 -124.00728 38.479582 905.47288 -409.83085 0 511700 -409.83365 -409.83365 24.557683 109.87596 -7.1238025 -29.079105 -409.83365 0 511800 -409.83422 -409.83422 1.3686773 4.4708507 17.44677 -17.811589 -409.83422 0 511900 -409.83423 -409.83423 -0.0024865905 0.024390544 0.0080544076 -0.039904723 -409.83423 0 512000 -409.83423 -409.83423 0.10205039 0.13714868 0.075840223 0.09316228 -409.83423 0 512100 -409.83423 -409.83423 0.00053388823 -0.0051585192 0.0058137354 0.00094644849 -409.83423 0 512200 -409.83423 -409.83423 5.7521042e-07 3.3201663e-07 -1.0347508e-05 1.1741122e-05 -409.83423 0 512221 -409.83423 -409.83423 -2.2006375e-07 -4.566513e-07 -3.2199112e-09 -2.0032003e-07 -409.83423 0 Loop time of 0.529444 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 = -409.830852316 -409.834228017 -409.834228017 Force two-norm initial, final = 0.82009 5.12332e-10 Force max component initial, final = 0.775695 3.91345e-10 Final line search alpha, max atom move = 1 3.91345e-10 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44271 | 0.44271 | 0.44271 | 0.0 | 83.62 Neigh | 0.02615 | 0.02615 | 0.02615 | 0.0 | 4.94 Comm | 0.015789 | 0.015789 | 0.015789 | 0.0 | 2.98 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.09 Other | | 0.0442 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 57 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 : 512221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512221 -409.77928 -409.77928 241.62346 -77.994301 28.049946 774.81475 -409.77928 0 512300 -409.78163 -409.78163 -13.530261 -17.657877 -1.5264423 -21.406464 -409.78163 0 512400 -409.7817 -409.7817 -6.7601387 -9.2422607 -4.9344064 -6.103749 -409.7817 0 512500 -409.7817 -409.7817 -0.19338685 -0.2188204 -0.060259586 -0.30108056 -409.7817 0 512600 -409.7817 -409.7817 -0.099692344 0.0016912222 0.019189847 -0.3199581 -409.7817 0 512642 -409.7817 -409.7817 -0.0014141141 -0.00072109193 -0.0034781069 -4.3143462e-05 -409.7817 0 Loop time of 0.440877 on 1 procs for 421 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.779280569 -409.781703613 -409.781703613 Force two-norm initial, final = 0.697693 7.55671e-06 Force max component initial, final = 0.663925 2.981e-06 Final line search alpha, max atom move = 1 2.981e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35115 | 0.35115 | 0.35115 | 0.0 | 79.65 Neigh | 0.04016 | 0.04016 | 0.04016 | 0.0 | 9.11 Comm | 0.014039 | 0.014039 | 0.014039 | 0.0 | 3.18 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.09 Other | | 0.03505 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4225 ave 4225 max 4225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 512642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512642 -409.73941 -409.73941 191.93181 -52.826058 12.588569 616.03293 -409.73941 0 512700 -409.74089 -409.74089 -3.5067502 -11.760739 -2.4969383 3.7374265 -409.74089 0 512800 -409.74091 -409.74091 0.20143402 0.084824964 0.23908681 0.28039029 -409.74091 0 512900 -409.74091 -409.74091 -0.019130884 -0.018782981 -0.018879942 -0.019729729 -409.74091 0 513000 -409.74091 -409.74091 -0.0065112182 -0.061637258 0.06070895 -0.018605346 -409.74091 0 513072 -409.74091 -409.74091 1.9672667e-05 0.00034927477 -0.00025512155 -3.5135222e-05 -409.74091 0 Loop time of 0.427482 on 1 procs for 430 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.739405054 -409.740912218 -409.740912218 Force two-norm initial, final = 0.552922 3.76782e-07 Force max component initial, final = 0.527983 2.99421e-07 Final line search alpha, max atom move = 1 2.99421e-07 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35802 | 0.35802 | 0.35802 | 0.0 | 83.75 Neigh | 0.021206 | 0.021206 | 0.021206 | 0.0 | 4.96 Comm | 0.012554 | 0.012554 | 0.012554 | 0.0 | 2.94 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.10 Other | | 0.03519 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513072 -409.71096 -409.71096 136.39743 -38.91433 1.0566251 447.04999 -409.71096 0 513100 -409.71168 -409.71168 10.973588 28.812112 -20.634414 24.743066 -409.71168 0 513200 -409.71173 -409.71173 -0.34333382 -0.21336128 -0.24812551 -0.56851466 -409.71173 0 513300 -409.71173 -409.71173 0.28152305 0.61275754 0.52146956 -0.28965795 -409.71173 0 513400 -409.71173 -409.71173 -0.00013569152 0.0028559673 0.0013041697 -0.0045672115 -409.71173 0 513500 -409.71173 -409.71173 4.1776623e-05 6.6272685e-05 7.1053902e-05 -1.199672e-05 -409.71173 0 513594 -409.71173 -409.71173 -1.0887119e-07 -1.0264558e-07 -1.0729611e-07 -1.1667188e-07 -409.71173 0 Loop time of 0.505295 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 = -409.710955683 -409.71172984 -409.71172984 Force two-norm initial, final = 0.400327 1.65597e-10 Force max component initial, final = 0.38322 1.00008e-10 Final line search alpha, max atom move = 1 1.00008e-10 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.429 | 0.429 | 0.429 | 0.0 | 84.90 Neigh | 0.018246 | 0.018246 | 0.018246 | 0.0 | 3.61 Comm | 0.014675 | 0.014675 | 0.014675 | 0.0 | 2.90 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.10 Other | | 0.0428 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 513594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513594 -409.69444 -409.69444 84.29028 -21.805221 -2.33753 277.01359 -409.69444 0 513600 -409.69463 -409.69463 11.001944 30.66452 12.241982 -9.9006716 -409.69463 0 513700 -409.69473 -409.69473 -0.95158485 -1.0282864 -0.97345997 -0.85300818 -409.69473 0 513800 -409.69473 -409.69473 0.66316921 0.5692125 1.2585319 0.16176323 -409.69473 0 513900 -409.69473 -409.69473 0.61750727 0.48094315 0.74454872 0.62702994 -409.69473 0 514000 -409.69473 -409.69473 0.16974136 0.13072262 0.2888625 0.089638975 -409.69473 0 514070 -409.69473 -409.69473 -0.0045189679 0.0043960327 0.0085287255 -0.026481662 -409.69473 0 Loop time of 0.444593 on 1 procs for 476 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.694444803 -409.694725983 -409.694725983 Force two-norm initial, final = 0.246888 2.46295e-05 Force max component initial, final = 0.237492 2.27027e-05 Final line search alpha, max atom move = 1 2.27027e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38245 | 0.38245 | 0.38245 | 0.0 | 86.02 Neigh | 0.011655 | 0.011655 | 0.011655 | 0.0 | 2.62 Comm | 0.012705 | 0.012705 | 0.012705 | 0.0 | 2.86 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.10 Other | | 0.03724 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514070 -409.69081 -409.69081 39.841144 10.159551 -0.10585793 109.46974 -409.69081 0 514100 -409.69085 -409.69085 2.3962785 2.1495324 2.3696083 2.6696948 -409.69085 0 514200 -409.69085 -409.69085 -0.93279924 -0.64117704 -1.1566284 -1.0005923 -409.69085 0 514300 -409.69085 -409.69085 -0.027652454 0.027937715 -0.10399987 -0.0068952022 -409.69085 0 514336 -409.69085 -409.69085 -0.038986618 -0.045791973 -0.073745054 0.0025771732 -409.69085 0 Loop time of 0.254091 on 1 procs for 266 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 = -409.690812363 -409.690851764 -409.690851764 Force two-norm initial, final = 0.0968241 7.53796e-05 Force max component initial, final = 0.0938588 6.32315e-05 Final line search alpha, max atom move = 1 6.32315e-05 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21802 | 0.21802 | 0.21802 | 0.0 | 85.80 Neigh | 0.0068517 | 0.0068517 | 0.0068517 | 0.0 | 2.70 Comm | 0.0072463 | 0.0072463 | 0.0072463 | 0.0 | 2.85 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.02 Modify | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.09 Other | | 0.02168 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514336 -409.70019 -409.70019 -3.2588342 45.030595 3.2742642 -58.081361 -409.70019 0 514400 -409.70023 -409.70023 1.0110749 4.7358473 -1.9503784 0.24775585 -409.70023 0 514500 -409.70023 -409.70023 0.79292149 -0.24192474 0.093214658 2.5274746 -409.70023 0 514600 -409.70023 -409.70023 0.41888914 1.8336873 -0.17140217 -0.40561772 -409.70023 0 514700 -409.70023 -409.70023 -0.2265582 0.1561275 -0.72016354 -0.11563855 -409.70023 0 514800 -409.70023 -409.70023 0.0029187753 0.0026394279 0.001465481 0.004651417 -409.70023 0 514900 -409.70023 -409.70023 -3.9440549e-08 -1.0502179e-05 -3.4095293e-07 1.072481e-05 -409.70023 0 514977 -409.70023 -409.70023 -5.4383391e-09 -1.4979814e-07 1.6322234e-07 -2.9739222e-08 -409.70023 0 Loop time of 0.575452 on 1 procs for 641 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.70018819 -409.700231822 -409.700231822 Force two-norm initial, final = 0.0696373 2.39856e-10 Force max component initial, final = 0.0498004 1.39951e-10 Final line search alpha, max atom move = 1 1.39951e-10 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50516 | 0.50516 | 0.50516 | 0.0 | 87.78 Neigh | 0.0055897 | 0.0055897 | 0.0055897 | 0.0 | 0.97 Comm | 0.015857 | 0.015857 | 0.015857 | 0.0 | 2.76 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.10 Other | | 0.04816 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4246 ave 4246 max 4246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 514977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514977 -409.72149 -409.72149 -56.840958 58.739245 3.4722009 -232.73432 -409.72149 0 515000 -409.72177 -409.72177 2.0100596 2.7484591 -1.8289238 5.1106434 -409.72177 0 515100 -409.72179 -409.72179 1.8966142 -0.30520065 4.459171 1.5358723 -409.72179 0 515200 -409.72179 -409.72179 0.4572871 0.55814225 0.13444744 0.6792716 -409.72179 0 515300 -409.72179 -409.72179 0.022972677 -0.080011023 0.11475881 0.034170246 -409.72179 0 515352 -409.72179 -409.72179 0.12863908 -0.0077910158 0.19579624 0.19791202 -409.72179 0 Loop time of 0.355175 on 1 procs for 375 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.721487474 -409.721787288 -409.721787288 Force two-norm initial, final = 0.218105 0.000242974 Force max component initial, final = 0.19955 0.000169699 Final line search alpha, max atom move = 1 0.000169699 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30611 | 0.30611 | 0.30611 | 0.0 | 86.19 Neigh | 0.0092318 | 0.0092318 | 0.0092318 | 0.0 | 2.60 Comm | 0.0099285 | 0.0099285 | 0.0099285 | 0.0 | 2.80 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.02 Modify | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.09 Other | | 0.02952 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 23 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515352 -409.7535 -409.7535 -120.38218 57.961119 -2.9210862 -416.18658 -409.7535 0 515400 -409.7543 -409.7543 -59.541864 -58.450428 -58.312878 -61.862285 -409.7543 0 515500 -409.75433 -409.75433 0.73434719 0.4524844 -0.040942654 1.7914998 -409.75433 0 515600 -409.75433 -409.75433 0.84120666 1.3753019 1.188497 -0.040178897 -409.75433 0 515700 -409.75433 -409.75433 0.15642501 0.10249106 -0.1198838 0.48666778 -409.75433 0 515800 -409.75433 -409.75433 0.010611098 -0.038503992 -0.17412488 0.24446216 -409.75433 0 515900 -409.75433 -409.75433 -0.00011769535 0.00032705011 -0.00084409226 0.00016395608 -409.75433 0 516000 -409.75433 -409.75433 -2.8761046e-07 -4.1369726e-06 1.4272542e-06 1.846887e-06 -409.75433 0 516100 -409.75433 -409.75433 -1.8715892e-06 -1.3041654e-06 -2.332189e-06 -1.9784133e-06 -409.75433 0 516148 -409.75433 -409.75433 6.3700226e-08 8.87062e-08 2.8934118e-08 7.3460361e-08 -409.75433 0 Loop time of 0.752913 on 1 procs for 796 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.753500344 -409.754328058 -409.754328058 Force two-norm initial, final = 0.37837 1.02231e-10 Force max component initial, final = 0.356824 7.60414e-11 Final line search alpha, max atom move = 1 7.60414e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64684 | 0.64684 | 0.64684 | 0.0 | 85.91 Neigh | 0.021439 | 0.021439 | 0.021439 | 0.0 | 2.85 Comm | 0.021198 | 0.021198 | 0.021198 | 0.0 | 2.82 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.09 Other | | 0.0626 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516148 -409.79614 -409.79614 -188.58138 57.079631 -17.308124 -605.51564 -409.79614 0 516200 -409.79774 -409.79774 10.763548 -27.358315 31.826039 27.822921 -409.79774 0 516300 -409.79778 -409.79778 2.7211873 4.1588453 1.2994859 2.7052309 -409.79778 0 516400 -409.79778 -409.79778 -0.073171566 0.19724593 -0.51372357 0.096962939 -409.79778 0 516500 -409.79778 -409.79778 0.059102086 0.16188004 0.16051303 -0.14508681 -409.79778 0 516558 -409.79778 -409.79778 0.023129073 0.018530734 0.012195708 0.038660779 -409.79778 0 Loop time of 0.41315 on 1 procs for 410 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.796135634 -409.797776375 -409.797776375 Force two-norm initial, final = 0.545057 3.93092e-05 Force max component initial, final = 0.519088 3.31449e-05 Final line search alpha, max atom move = 1 3.31449e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33716 | 0.33716 | 0.33716 | 0.0 | 81.61 Neigh | 0.030561 | 0.030561 | 0.030561 | 0.0 | 7.40 Comm | 0.012506 | 0.012506 | 0.012506 | 0.0 | 3.03 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.09 Other | | 0.0325 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516558 -409.85024 -409.85024 -248.19949 69.376927 -32.647839 -781.32756 -409.85024 0 516600 -409.85277 -409.85277 -8.0410798 12.612508 -22.809391 -13.926357 -409.85277 0 516700 -409.85289 -409.85289 6.6201509 -4.443654 10.39804 13.906067 -409.85289 0 516800 -409.8529 -409.8529 -1.4928428 -1.5938944 -0.54389558 -2.3407385 -409.8529 0 516900 -409.8529 -409.8529 0.83448796 0.81610384 0.63631636 1.0510437 -409.8529 0 517000 -409.8529 -409.8529 -0.0040209058 -0.018579901 -0.0091178438 0.015635027 -409.8529 0 517100 -409.8529 -409.8529 4.0161272e-05 0.00034894533 0.0001318654 -0.00036032691 -409.8529 0 517140 -409.8529 -409.8529 6.6172727e-06 -1.8029615e-05 -1.2750317e-05 5.063175e-05 -409.8529 0 Loop time of 0.562384 on 1 procs for 582 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 = -409.850238182 -409.852898148 -409.852898148 Force two-norm initial, final = 0.701347 6.25638e-08 Force max component initial, final = 0.669686 4.34012e-08 Final line search alpha, max atom move = 1 4.34012e-08 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47051 | 0.47051 | 0.47051 | 0.0 | 83.66 Neigh | 0.030328 | 0.030328 | 0.030328 | 0.0 | 5.39 Comm | 0.016355 | 0.016355 | 0.016355 | 0.0 | 2.91 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.08 Other | | 0.0446 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517140 -409.91615 -409.91615 -284.21156 102.78706 -40.456549 -914.96519 -409.91615 0 517200 -409.91971 -409.91971 23.994794 4.0346799 9.1023709 58.847332 -409.91971 0 517300 -409.91979 -409.91979 10.30828 7.3901772 -0.85793197 24.392593 -409.91979 0 517400 -409.9198 -409.9198 -14.73964 -6.3824268 -23.033425 -14.80307 -409.9198 0 517500 -409.91981 -409.91981 -1.0047385 -1.1344772 -1.1713903 -0.70834801 -409.91981 0 517600 -409.91981 -409.91981 -0.15547356 -0.080063076 -0.24275235 -0.14360526 -409.91981 0 517700 -409.91981 -409.91981 9.459594e-05 0.00027633339 0.0001791557 -0.00017170128 -409.91981 0 517800 -409.91981 -409.91981 8.8155671e-07 -2.5674964e-05 3.8234685e-05 -9.9150509e-06 -409.91981 0 517804 -409.91981 -409.91981 -8.2674765e-06 -1.3844967e-05 3.3285458e-06 -1.4286009e-05 -409.91981 0 Loop time of 0.681448 on 1 procs for 664 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.916147588 -409.919808923 -409.919808923 Force two-norm initial, final = 0.822748 2.01786e-08 Force max component initial, final = 0.784043 1.22434e-08 Final line search alpha, max atom move = 1 1.22434e-08 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55194 | 0.55194 | 0.55194 | 0.0 | 80.99 Neigh | 0.055087 | 0.055087 | 0.055087 | 0.0 | 8.08 Comm | 0.020461 | 0.020461 | 0.020461 | 0.0 | 3.00 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.08 Other | | 0.05326 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 120 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517804 -409.99232 -409.99232 -293.4431 146.46516 -36.901802 -989.89264 -409.99232 0 517900 -409.99669 -409.99669 -52.934266 -107.85488 -25.213346 -25.734568 -409.99669 0 518000 -409.99672 -409.99672 -4.0994019 -4.6179751 -3.506925 -4.1733057 -409.99672 0 518100 -409.99672 -409.99672 0.12071769 0.56104674 -0.0096205634 -0.18927311 -409.99672 0 518200 -409.99672 -409.99672 0.014416149 -0.16298927 0.11050727 0.095730444 -409.99672 0 518300 -409.99672 -409.99672 -0.00023949674 0.00028150418 -0.00090828855 -9.1705849e-05 -409.99672 0 518400 -409.99672 -409.99672 -1.486414e-05 -1.3261662e-05 -1.3546725e-05 -1.7784032e-05 -409.99672 0 518500 -409.99672 -409.99672 2.6912529e-08 6.6796524e-08 2.5246855e-08 -1.1305791e-08 -409.99672 0 518595 -409.99672 -409.99672 -3.6520332e-09 7.0120542e-10 9.6092397e-09 -2.1266545e-08 -409.99672 0 Loop time of 0.766948 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 = -409.99231507 -409.996720605 -409.996720605 Force two-norm initial, final = 0.894728 2.43704e-11 Force max component initial, final = 0.848023 1.82218e-11 Final line search alpha, max atom move = 1 1.82218e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63967 | 0.63967 | 0.63967 | 0.0 | 83.40 Neigh | 0.04266 | 0.04266 | 0.04266 | 0.0 | 5.56 Comm | 0.022428 | 0.022428 | 0.022428 | 0.0 | 2.92 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.09 Other | | 0.06137 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 518595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518595 -410.07507 -410.07507 -284.74668 180.8655 -26.791659 -1008.3139 -410.07507 0 518600 -410.07836 -410.07836 -142.89171 -262.35534 310.40611 -476.7259 -410.07836 0 518700 -410.07982 -410.07982 -1.7144906 -5.5808141 1.1351701 -0.69782778 -410.07982 0 518800 -410.07984 -410.07984 1.2234401 -0.29812612 1.9409268 2.0275196 -410.07984 0 518900 -410.07984 -410.07984 0.21785858 -0.023236698 0.2287339 0.44807853 -410.07984 0 519000 -410.07984 -410.07984 0.0013134218 0.0032655171 0.00032802585 0.00034672232 -410.07984 0 519008 -410.07984 -410.07984 0.0011247067 -0.0061817644 0.016446297 -0.0068904125 -410.07984 0 Loop time of 0.45947 on 1 procs for 413 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 = -410.075072245 -410.079835521 -410.079835521 Force two-norm initial, final = 0.917192 1.66797e-05 Force max component initial, final = 0.86357 1.40821e-05 Final line search alpha, max atom move = 1 1.40821e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36675 | 0.36675 | 0.36675 | 0.0 | 79.82 Neigh | 0.041359 | 0.041359 | 0.041359 | 0.0 | 9.00 Comm | 0.0141 | 0.0141 | 0.0141 | 0.0 | 3.07 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.09 Other | | 0.03677 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519008 -410.15926 -410.15926 -271.60801 184.11595 -18.94972 -979.99026 -410.15926 0 519100 -410.16393 -410.16393 -5.0405701 -11.856209 2.6917982 -5.9572999 -410.16393 0 519200 -410.16395 -410.16395 0.90400656 0.71981844 0.088310461 1.9038908 -410.16395 0 519300 -410.16395 -410.16395 0.55288419 1.0265083 0.84382602 -0.21168174 -410.16395 0 519400 -410.16395 -410.16395 0.087426881 0.48670696 -0.13523178 -0.08919454 -410.16395 0 519500 -410.16395 -410.16395 -0.00050556754 -0.00089324969 -0.029473258 0.028849805 -410.16395 0 519600 -410.16395 -410.16395 -0.00025006826 3.9656766e-05 -0.0011603448 0.00037048328 -410.16395 0 519700 -410.16395 -410.16395 -7.7910309e-07 1.7979756e-05 3.5408764e-07 -2.0671153e-05 -410.16395 0 519800 -410.16395 -410.16395 2.7465181e-08 -3.5299315e-08 6.6896667e-08 5.0798189e-08 -410.16395 0 519845 -410.16395 -410.16395 -1.9179099e-08 -5.0830049e-08 -1.8005678e-08 1.129843e-08 -410.16395 0 Loop time of 0.835286 on 1 procs for 837 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.159262472 -410.163953413 -410.163953413 Force two-norm initial, final = 0.894267 5.88319e-11 Force max component initial, final = 0.839098 4.3501e-11 Final line search alpha, max atom move = 1 4.3501e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70574 | 0.70574 | 0.70574 | 0.0 | 84.49 Neigh | 0.036107 | 0.036107 | 0.036107 | 0.0 | 4.32 Comm | 0.023873 | 0.023873 | 0.023873 | 0.0 | 2.86 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.09 Other | | 0.06862 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 519845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519845 -410.2389 -410.2389 -260.6396 144.75408 -19.76821 -906.90468 -410.2389 0 519900 -410.24291 -410.24291 -189.29474 -222.86224 -192.67366 -152.34831 -410.24291 0 520000 -410.24304 -410.24304 12.292198 14.040875 4.9761944 17.859526 -410.24304 0 520100 -410.24304 -410.24304 0.48315564 1.6465181 -1.6548968 1.4578456 -410.24304 0 520200 -410.24304 -410.24304 0.062062177 -0.0074505779 0.12724993 0.066387176 -410.24304 0 520300 -410.24304 -410.24304 -9.8996274e-06 0.00014122857 0.00026639094 -0.00043731839 -410.24304 0 520400 -410.24304 -410.24304 -6.0223133e-08 -6.8172771e-08 -7.3924132e-08 -3.8572496e-08 -410.24304 0 520414 -410.24304 -410.24304 3.9316495e-10 4.8223561e-08 5.8790575e-09 -5.2923124e-08 -410.24304 0 Loop time of 0.858362 on 1 procs for 569 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.238902284 -410.243042903 -410.243042903 Force two-norm initial, final = 0.824982 1.22976e-10 Force max component initial, final = 0.776335 4.53134e-11 Final line search alpha, max atom move = 1 4.53134e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73575 | 0.73575 | 0.73575 | 0.0 | 85.72 Neigh | 0.047041 | 0.047041 | 0.047041 | 0.0 | 5.48 Comm | 0.027023 | 0.027023 | 0.027023 | 0.0 | 3.15 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.01 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.07 Other | | 0.04786 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 520414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520414 -410.30746 -410.30746 -241.80715 72.987511 -23.43864 -774.97033 -410.30746 0 520500 -410.31052 -410.31052 -3.5087045 -23.212668 -2.5961309 15.282685 -410.31052 0 520600 -410.31053 -410.31053 0.0018261802 0.31491216 0.081297442 -0.39073107 -410.31053 0 520700 -410.31053 -410.31053 0.53170685 0.65456705 0.48714793 0.45340558 -410.31053 0 520800 -410.31053 -410.31053 -0.12685442 -0.17384566 -0.066887622 -0.13982998 -410.31053 0 520900 -410.31053 -410.31053 0.0056327086 0.011296979 0.0019004509 0.0037006964 -410.31053 0 521000 -410.31053 -410.31053 4.0489063e-05 6.9224489e-05 4.1921855e-05 1.0320845e-05 -410.31053 0 521100 -410.31053 -410.31053 9.2631565e-07 3.1346123e-07 1.3738456e-06 1.0916401e-06 -410.31053 0 521200 -410.31053 -410.31053 -4.8699035e-08 -3.2843259e-08 -6.309242e-08 -5.0161426e-08 -410.31053 0 521212 -410.31053 -410.31053 -1.5553111e-08 -2.758345e-09 -3.2812492e-08 -1.1088496e-08 -410.31053 0 Loop time of 1.36604 on 1 procs for 798 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.307464784 -410.310532038 -410.310532038 Force two-norm initial, final = 0.70019 3.69146e-11 Force max component initial, final = 0.663247 2.80767e-11 Final line search alpha, max atom move = 1 2.80767e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.124 | 1.124 | 1.124 | 0.0 | 82.28 Neigh | 0.088568 | 0.088568 | 0.088568 | 0.0 | 6.48 Comm | 0.024083 | 0.024083 | 0.024083 | 0.0 | 1.76 Output | 0.016316 | 0.016316 | 0.016316 | 0.0 | 1.19 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.06 Other | | 0.1122 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521212 -410.35806 -410.35806 -197.76028 -10.306147 -16.171277 -566.80341 -410.35806 0 521300 -410.35969 -410.35969 -4.9646235 -13.785467 -0.47279176 -0.63561199 -410.35969 0 521400 -410.3597 -410.3597 -3.2027353 -2.0408496 -6.3814644 -1.1858919 -410.3597 0 521500 -410.3597 -410.3597 -3.0094704 -2.8858462 0.79811064 -6.9406755 -410.3597 0 521600 -410.35971 -410.35971 0.90390837 1.2977914 0.94547371 0.46846002 -410.35971 0 521700 -410.35971 -410.35971 -0.67452604 -0.35282657 -0.45440268 -1.2163489 -410.35971 0 521800 -410.35971 -410.35971 -0.052673396 -0.15177423 -0.066228667 0.059982708 -410.35971 0 521900 -410.35971 -410.35971 0.00082169158 0.00076970586 -0.0090496111 0.01074498 -410.35971 0 522000 -410.35971 -410.35971 4.0185475e-05 0.0001775713 -0.00011262318 5.5608301e-05 -410.35971 0 522100 -410.35971 -410.35971 1.8609427e-07 1.1493709e-06 -5.8963626e-07 -1.4517981e-09 -410.35971 0 522188 -410.35971 -410.35971 -7.5582803e-09 -1.2666844e-08 -8.3560266e-09 -1.65197e-09 -410.35971 0 Loop time of 1.6809 on 1 procs for 976 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.358062015 -410.359713565 -410.359713565 Force two-norm initial, final = 0.510357 1.32898e-11 Force max component initial, final = 0.484992 1.08357e-11 Final line search alpha, max atom move = 1 1.08357e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4647 | 1.4647 | 1.4647 | 0.0 | 87.14 Neigh | 0.029261 | 0.029261 | 0.029261 | 0.0 | 1.74 Comm | 0.046696 | 0.046696 | 0.046696 | 0.0 | 2.78 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.0011213 | 0.0011213 | 0.0011213 | 0.0 | 0.07 Other | | 0.1389 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 522188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522188 -410.38466 -410.38466 -123.67003 -91.510024 8.6210328 -288.12109 -410.38466 0 522200 -410.38503 -410.38503 36.501221 17.865358 41.037315 50.600991 -410.38503 0 522300 -410.38511 -410.38511 2.309672 -0.69393354 4.3544664 3.2684832 -410.38511 0 522400 -410.38511 -410.38511 -0.15159203 0.49240393 -0.35470337 -0.59247665 -410.38511 0 522500 -410.38511 -410.38511 -0.00036473861 -0.020314938 0.004913779 0.014306943 -410.38511 0 522600 -410.38511 -410.38511 0.0013948551 0.0027406426 0.00055474565 0.00088917703 -410.38511 0 522700 -410.38511 -410.38511 9.3793134e-08 -3.5832999e-07 4.8889855e-07 1.5081085e-07 -410.38511 0 522751 -410.38511 -410.38511 -3.0916727e-09 -1.4469656e-09 -3.5538889e-09 -4.2741636e-09 -410.38511 0 Loop time of 1.07705 on 1 procs for 563 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.384658327 -410.38510876 -410.38510876 Force two-norm initial, final = 0.271774 1.85275e-11 Force max component initial, final = 0.246495 4.91199e-12 Final line search alpha, max atom move = 1 4.91199e-12 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93895 | 0.93895 | 0.93895 | 0.0 | 87.18 Neigh | 0.025604 | 0.025604 | 0.025604 | 0.0 | 2.38 Comm | 0.029211 | 0.029211 | 0.029211 | 0.0 | 2.71 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.06 Other | | 0.08256 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 522751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522751 -410.38441 -410.38441 -31.743199 -164.0834 46.92838 21.925425 -410.38441 0 522800 -410.38446 -410.38446 0.23454789 0.90347398 -0.94701109 0.74718079 -410.38446 0 522900 -410.38446 -410.38446 0.087667362 0.23962812 -1.6186367 1.6420107 -410.38446 0 523000 -410.38446 -410.38446 -0.081966758 0.075293932 0.15211052 -0.47330472 -410.38446 0 523100 -410.38446 -410.38446 -0.10263904 -0.24379344 -0.61600253 0.55187884 -410.38446 0 523200 -410.38446 -410.38446 0.014044173 0.0048284663 0.038643441 -0.0013393876 -410.38446 0 523300 -410.38446 -410.38446 1.7745496e-05 4.5147773e-05 2.5022221e-07 7.8384934e-06 -410.38446 0 523400 -410.38446 -410.38446 2.2600232e-07 -2.691549e-06 -3.1112236e-07 3.6806784e-06 -410.38446 0 523500 -410.38446 -410.38446 3.6864404e-09 3.9979297e-08 1.5401922e-08 -4.4321898e-08 -410.38446 0 523600 -410.38446 -410.38446 6.9433226e-10 4.7678462e-09 1.46044e-08 -1.7289249e-08 -410.38446 0 523619 -410.38446 -410.38446 -5.9940288e-10 -2.8018479e-10 -1.0597963e-09 -4.5822758e-10 -410.38446 0 Loop time of 0.958343 on 1 procs for 868 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.384411925 -410.384461462 -410.384461462 Force two-norm initial, final = 0.149395 2.26944e-12 Force max component initial, final = 0.140364 9.06513e-13 Final line search alpha, max atom move = 1 9.06513e-13 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80791 | 0.80791 | 0.80791 | 0.0 | 84.30 Neigh | 0.003618 | 0.003618 | 0.003618 | 0.0 | 0.38 Comm | 0.035011 | 0.035011 | 0.035011 | 0.0 | 3.65 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.08 Other | | 0.1108 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 523619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523619 -410.35919 -410.35919 56.619999 -224.01345 89.021197 304.85225 -410.35919 0 523700 -410.35969 -410.35969 19.001083 10.662681 28.014592 18.325976 -410.35969 0 523800 -410.3597 -410.3597 2.2955713 4.6428111 1.3788702 0.86503257 -410.3597 0 523900 -410.3597 -410.3597 0.71854825 0.37699083 1.4780483 0.3006056 -410.3597 0 524000 -410.3597 -410.3597 0.13219049 0.11931006 0.16080675 0.11645466 -410.3597 0 524100 -410.3597 -410.3597 -0.0072676493 -0.0094720762 -0.0049413878 -0.007389484 -410.3597 0 524200 -410.3597 -410.3597 0.00028827992 0.00010439088 0.0003439593 0.00041648959 -410.3597 0 524300 -410.3597 -410.3597 -1.13321e-05 -6.4592202e-06 1.9613872e-05 -4.7150952e-05 -410.3597 0 524400 -410.3597 -410.3597 -1.3852324e-07 -1.6615952e-07 -1.1717752e-07 -1.3223268e-07 -410.3597 0 524442 -410.3597 -410.3597 2.7750453e-08 4.9332225e-08 2.7200853e-08 6.718281e-09 -410.3597 0 Loop time of 0.841298 on 1 procs for 823 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 = -410.359185811 -410.359704872 -410.359704872 Force two-norm initial, final = 0.344839 4.87507e-11 Force max component initial, final = 0.260777 4.22104e-11 Final line search alpha, max atom move = 1 4.22104e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73349 | 0.73349 | 0.73349 | 0.0 | 87.19 Neigh | 0.015487 | 0.015487 | 0.015487 | 0.0 | 1.84 Comm | 0.022635 | 0.022635 | 0.022635 | 0.0 | 2.69 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.09 Other | | 0.06874 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 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 : 524442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524442 -410.31464 -410.31464 123.46303 -268.67667 124.25549 514.81028 -410.31464 0 524500 -410.316 -410.316 -4.6171335 -3.7029733 -15.32408 5.1756526 -410.316 0 524600 -410.31602 -410.31602 -0.2249394 0.16678626 -0.061792991 -0.77981148 -410.31602 0 524700 -410.31602 -410.31602 -0.53161868 -0.82007399 -0.47645306 -0.298329 -410.31602 0 524800 -410.31602 -410.31602 -0.15719451 -0.37105796 0.02780839 -0.12833395 -410.31602 0 524900 -410.31602 -410.31602 0.00080550168 -0.0035732144 0.0097091984 -0.003719479 -410.31602 0 525000 -410.31602 -410.31602 -2.7903668e-08 -0.00015342383 0.00068228576 -0.00052894564 -410.31602 0 525100 -410.31602 -410.31602 -4.6803496e-06 2.0574341e-05 -1.8256004e-05 -1.6359386e-05 -410.31602 0 525200 -410.31602 -410.31602 3.2424297e-09 2.52307e-09 6.8400393e-09 3.6417986e-10 -410.31602 0 525271 -410.31602 -410.31602 5.7123399e-08 4.7726556e-08 5.8525792e-08 6.5117848e-08 -410.31602 0 Loop time of 0.949547 on 1 procs for 829 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.314641944 -410.31602154 -410.31602154 Force two-norm initial, final = 0.530854 8.57886e-11 Force max component initial, final = 0.4404 5.56971e-11 Final line search alpha, max atom move = 1 5.56971e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7983 | 0.7983 | 0.7983 | 0.0 | 84.07 Neigh | 0.020502 | 0.020502 | 0.020502 | 0.0 | 2.16 Comm | 0.023384 | 0.023384 | 0.023384 | 0.0 | 2.46 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.09 Other | | 0.1064 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 525271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525271 -410.25791 -410.25791 166.1907 -292.0059 146.014 644.56399 -410.25791 0 525300 -410.25988 -410.25988 -26.267418 -64.97988 -17.12577 3.3033959 -410.25988 0 525400 -410.26002 -410.26002 -0.91990154 -1.1230356 3.516765 -5.153434 -410.26002 0 525500 -410.26002 -410.26002 -0.19725136 -0.031575873 -0.018817301 -0.54136091 -410.26002 0 525600 -410.26002 -410.26002 -0.15106207 -0.61949815 0.19910249 -0.032790544 -410.26002 0 525700 -410.26002 -410.26002 0.023904655 0.022982398 0.017299071 0.031432495 -410.26002 0 525800 -410.26002 -410.26002 0.0010080044 0.0017890902 0.00077055988 0.00046436326 -410.26002 0 525900 -410.26002 -410.26002 2.2593189e-06 7.0050102e-06 5.1662716e-06 -5.393325e-06 -410.26002 0 526000 -410.26002 -410.26002 -4.1974838e-07 -4.5751952e-07 -4.1155426e-07 -3.9017135e-07 -410.26002 0 526100 -410.26002 -410.26002 3.2018004e-09 9.9771711e-10 6.2841581e-09 2.3235261e-09 -410.26002 0 526134 -410.26002 -410.26002 -3.9583911e-09 -2.5659081e-09 -7.2180612e-10 -8.5874589e-09 -410.26002 0 Loop time of 1.04775 on 1 procs for 863 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.257912173 -410.260021971 -410.260021971 Force two-norm initial, final = 0.647944 8.76324e-12 Force max component initial, final = 0.55145 7.34567e-12 Final line search alpha, max atom move = 1 7.34567e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85735 | 0.85735 | 0.85735 | 0.0 | 81.83 Neigh | 0.072453 | 0.072453 | 0.072453 | 0.0 | 6.92 Comm | 0.025502 | 0.025502 | 0.025502 | 0.0 | 2.43 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.08 Other | | 0.09145 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 526134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526134 -410.19591 -410.19591 192.66945 -286.18039 152.60807 711.58067 -410.19591 0 526200 -410.19835 -410.19835 -0.69239601 -5.5846151 -69.521868 73.029295 -410.19835 0 526300 -410.19839 -410.19839 -0.0050278619 0.0048498703 0.088653598 -0.10858705 -410.19839 0 526400 -410.19839 -410.19839 -0.61289563 -0.62764619 -0.60280354 -0.60823715 -410.19839 0 526500 -410.19839 -410.19839 0.062906538 0.17145423 -0.085676556 0.10294194 -410.19839 0 526600 -410.19839 -410.19839 0.023206932 0.022712463 0.021192345 0.025715988 -410.19839 0 526700 -410.19839 -410.19839 0.12773418 0.13456453 0.098543586 0.15009444 -410.19839 0 526740 -410.19839 -410.19839 0.0071546622 0.001960897 0.0073687997 0.01213429 -410.19839 0 Loop time of 0.594402 on 1 procs for 606 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 = -410.19591402 -410.198392869 -410.198392869 Force two-norm initial, final = 0.701924 1.54936e-05 Force max component initial, final = 0.608861 1.03809e-05 Final line search alpha, max atom move = 1 1.03809e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5048 | 0.5048 | 0.5048 | 0.0 | 84.93 Neigh | 0.023906 | 0.023906 | 0.023906 | 0.0 | 4.02 Comm | 0.016803 | 0.016803 | 0.016803 | 0.0 | 2.83 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.09 Other | | 0.04826 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 Neighbor list builds = 58 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 : 526740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526740 -410.13471 -410.13471 210.80516 -243.87321 147.5332 728.7555 -410.13471 0 526800 -410.13715 -410.13715 -6.5796188 -9.5540207 -7.1223557 -3.06248 -410.13715 0 526900 -410.13718 -410.13718 1.5701857 1.3405927 1.6168365 1.7531281 -410.13718 0 527000 -410.13718 -410.13718 0.15483036 0.049210453 -0.17588781 0.59116845 -410.13718 0 527054 -410.13718 -410.13718 0.054773252 0.062725169 0.027741273 0.073853316 -410.13718 0 Loop time of 0.346614 on 1 procs for 314 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 = -410.134712491 -410.137184852 -410.137184852 Force two-norm initial, final = 0.702164 0.00010019 Force max component initial, final = 0.623648 6.31925e-05 Final line search alpha, max atom move = 1 6.31925e-05 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27641 | 0.27641 | 0.27641 | 0.0 | 79.75 Neigh | 0.031882 | 0.031882 | 0.031882 | 0.0 | 9.20 Comm | 0.010511 | 0.010511 | 0.010511 | 0.0 | 3.03 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.09 Other | | 0.02744 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 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 : 527054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527054 -410.07916 -410.07916 223.94364 -163.46658 135.31136 699.98613 -410.07916 0 527100 -410.08128 -410.08128 -4.800258 -3.9456201 -0.70300004 -9.752154 -410.08128 0 527200 -410.08133 -410.08133 3.8835686 2.7603874 7.5220818 1.3682367 -410.08133 0 527300 -410.08133 -410.08133 -0.023947016 -0.023656023 -0.017246749 -0.030938276 -410.08133 0 527400 -410.08133 -410.08133 1.7015897e-07 0.00023083814 -0.00021436836 -1.5959298e-05 -410.08133 0 527500 -410.08133 -410.08133 -1.3754437e-08 -8.9608576e-08 2.4250032e-08 2.4095232e-08 -410.08133 0 527583 -410.08133 -410.08133 -1.2117309e-08 -9.1420398e-09 -7.6653099e-09 -1.9544577e-08 -410.08133 0 Loop time of 0.542033 on 1 procs for 529 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 = -410.079164325 -410.081330073 -410.081330073 Force two-norm initial, final = 0.655988 2.62422e-11 Force max component initial, final = 0.599126 1.67267e-11 Final line search alpha, max atom move = 1 1.67267e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45252 | 0.45252 | 0.45252 | 0.0 | 83.49 Neigh | 0.029937 | 0.029937 | 0.029937 | 0.0 | 5.52 Comm | 0.015481 | 0.015481 | 0.015481 | 0.0 | 2.86 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.10 Other | | 0.04347 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4225 ave 4225 max 4225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527583 -410.03266 -410.03266 223.59348 -71.54874 116.84523 625.48395 -410.03266 0 527600 -410.03411 -410.03411 3.5132041 2.6336106 -19.275886 27.181888 -410.03411 0 527700 -410.03431 -410.03431 0.020649727 -0.87347593 -0.41909713 1.3545222 -410.03431 0 527800 -410.03431 -410.03431 1.7723183 1.5136776 2.2177805 1.5854968 -410.03431 0 527900 -410.03432 -410.03432 0.72804384 1.9100462 -1.125018 1.3991034 -410.03432 0 528000 -410.03432 -410.03432 0.0076720238 0.71708591 -0.35412067 -0.33994917 -410.03432 0 528100 -410.03432 -410.03432 0.00019159143 0.0037308694 0.0014587759 -0.004614871 -410.03432 0 528200 -410.03432 -410.03432 4.8364476e-06 2.1757067e-05 -9.5940905e-07 -6.2883148e-06 -410.03432 0 528300 -410.03432 -410.03432 1.3254639e-06 1.305392e-06 1.3034031e-06 1.3675966e-06 -410.03432 0 528400 -410.03432 -410.03432 1.0594983e-07 1.8192703e-07 1.2696773e-07 8.9547441e-09 -410.03432 0 528439 -410.03432 -410.03432 1.5321182e-09 3.1952393e-09 -7.296372e-10 2.1307525e-09 -410.03432 0 Loop time of 1.11065 on 1 procs for 856 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.032659789 -410.034316308 -410.034316308 Force two-norm initial, final = 0.57366 8.51416e-12 Force max component initial, final = 0.535455 2.73604e-12 Final line search alpha, max atom move = 1 2.73604e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90742 | 0.90742 | 0.90742 | 0.0 | 81.70 Neigh | 0.04463 | 0.04463 | 0.04463 | 0.0 | 4.02 Comm | 0.025388 | 0.025388 | 0.025388 | 0.0 | 2.29 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.08 Other | | 0.1322 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 528439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528439 -409.99715 -409.99715 197.72109 -8.3627972 91.355717 510.17036 -409.99715 0 528500 -409.99819 -409.99819 -2.3684157 5.2793451 -1.1838387 -11.200753 -409.99819 0 528600 -409.99821 -409.99821 -0.93080653 0.50627829 -2.8953064 -0.40339149 -409.99821 0 528700 -409.99821 -409.99821 -0.048665418 -0.14734188 0.038768054 -0.037422425 -409.99821 0 528800 -409.99821 -409.99821 0.016370474 -0.02897081 0.063706051 0.014376181 -409.99821 0 528900 -409.99821 -409.99821 0.00020363984 0.00013575144 0.0001558166 0.00031935147 -409.99821 0 529000 -409.99821 -409.99821 2.7760171e-08 1.1641161e-07 -1.7667295e-07 1.4354186e-07 -409.99821 0 529051 -409.99821 -409.99821 -1.7234687e-08 -2.1745141e-08 -1.7660653e-08 -1.2298268e-08 -409.99821 0 Loop time of 0.772982 on 1 procs for 612 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.997150011 -409.998207872 -409.998207872 Force two-norm initial, final = 0.46328 2.91029e-11 Force max component initial, final = 0.436818 1.86221e-11 Final line search alpha, max atom move = 1 1.86221e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67553 | 0.67553 | 0.67553 | 0.0 | 87.39 Neigh | 0.01857 | 0.01857 | 0.01857 | 0.0 | 2.40 Comm | 0.018122 | 0.018122 | 0.018122 | 0.0 | 2.34 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.08 Other | | 0.06001 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 529051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529051 -409.97346 -409.97346 145.97705 9.7824917 60.475367 367.67329 -409.97346 0 529100 -409.97396 -409.97396 1.3225811 -0.014784563 2.7481696 1.2343583 -409.97396 0 529200 -409.97397 -409.97397 0.02133238 0.13875139 0.07268669 -0.14744094 -409.97397 0 529300 -409.97397 -409.97397 0.46556645 -0.16200422 0.42777516 1.1309284 -409.97397 0 529400 -409.97397 -409.97397 0.001169677 0.035444416 0.01863522 -0.050570605 -409.97397 0 529500 -409.97397 -409.97397 0.0080925548 0.016726677 -0.0027898882 0.010340875 -409.97397 0 529600 -409.97397 -409.97397 -2.8083477e-05 -0.0018756944 0.0037702996 -0.0019788556 -409.97397 0 529700 -409.97397 -409.97397 -1.3974808e-05 0.0001321339 -0.00023930928 6.5250953e-05 -409.97397 0 529800 -409.97397 -409.97397 1.0660388e-06 -1.1454215e-06 4.3534724e-06 -9.9345922e-09 -409.97397 0 529882 -409.97397 -409.97397 -7.5742262e-09 -7.4664096e-09 -2.2688894e-09 -1.298738e-08 -409.97397 0 Loop time of 0.869917 on 1 procs for 831 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 = -409.973459873 -409.973972858 -409.973972858 Force two-norm initial, final = 0.331575 2.17954e-11 Force max component initial, final = 0.314859 1.11216e-11 Final line search alpha, max atom move = 1 1.11216e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74528 | 0.74528 | 0.74528 | 0.0 | 85.67 Neigh | 0.026821 | 0.026821 | 0.026821 | 0.0 | 3.08 Comm | 0.024241 | 0.024241 | 0.024241 | 0.0 | 2.79 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.09 Other | | 0.07264 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 529882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529882 -409.96185 -409.96185 86.240201 12.513258 30.129253 216.07809 -409.96185 0 529900 -409.96197 -409.96197 6.3234917 -20.357428 -21.722585 61.050489 -409.96197 0 530000 -409.962 -409.962 -2.2508293 1.6059033 -3.3578135 -5.0005777 -409.962 0 530100 -409.962 -409.962 -0.55091696 -1.9320401 -0.9869085 1.2661977 -409.962 0 530200 -409.962 -409.962 -0.2282425 -0.55467459 -0.27098694 0.14093403 -409.962 0 530300 -409.962 -409.962 0.0058781766 -0.058865467 0.17654738 -0.10004738 -409.962 0 530400 -409.962 -409.962 0.00012327635 0.00012727991 0.00042426995 -0.00018172082 -409.962 0 530499 -409.962 -409.962 -0.00016439384 -0.00019735312 -0.00037440011 7.8571714e-05 -409.962 0 Loop time of 0.627863 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 = -409.961848477 -409.961998282 -409.961998282 Force two-norm initial, final = 0.192481 3.70393e-07 Force max component initial, final = 0.185062 3.20684e-07 Final line search alpha, max atom move = 1 3.20684e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53733 | 0.53733 | 0.53733 | 0.0 | 85.58 Neigh | 0.017994 | 0.017994 | 0.017994 | 0.0 | 2.87 Comm | 0.017739 | 0.017739 | 0.017739 | 0.0 | 2.83 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.10 Other | | 0.05408 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 530499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530499 -409.96236 -409.96236 31.481154 26.91467 3.3071008 64.221692 -409.96236 0 530500 -409.96236 -409.96236 -13.637805 -14.07433 -28.383162 1.5440792 -409.96236 0 530600 -409.96237 -409.96237 1.2556803 0.56953169 2.3438144 0.85369483 -409.96237 0 530700 -409.96237 -409.96237 0.16866751 0.10001016 0.19072422 0.21526815 -409.96237 0 530800 -409.96237 -409.96237 0.1930601 0.18731317 0.24037808 0.15148906 -409.96237 0 530900 -409.96237 -409.96237 0.0011009669 0.0020407851 -0.0016598668 0.0029219826 -409.96237 0 530935 -409.96237 -409.96237 -0.03049641 -0.052561842 0.0038196272 -0.042747014 -409.96237 0 Loop time of 0.536861 on 1 procs for 436 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.962356996 -409.962371969 -409.962371969 Force two-norm initial, final = 0.0613471 5.8208e-05 Force max component initial, final = 0.055007 4.50207e-05 Final line search alpha, max atom move = 1 4.50207e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45245 | 0.45245 | 0.45245 | 0.0 | 84.28 Neigh | 0.0052483 | 0.0052483 | 0.0052483 | 0.0 | 0.98 Comm | 0.012139 | 0.012139 | 0.012139 | 0.0 | 2.26 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.08 Other | | 0.06653 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530935 -409.97472 -409.97472 -29.333843 29.386693 -23.479536 -93.908687 -409.97472 0 531000 -409.97483 -409.97483 2.8620387 4.9193552 3.1735948 0.49316617 -409.97483 0 531100 -409.97483 -409.97483 2.0440391 1.4184187 3.6076229 1.1060757 -409.97483 0 531200 -409.97483 -409.97483 0.67212928 0.75251858 1.0881395 0.17572974 -409.97483 0 531300 -409.97483 -409.97483 0.30763117 -2.9136941 0.94458038 2.8920072 -409.97483 0 531400 -409.97483 -409.97483 0.0046570706 0.0056847801 0.0047027049 0.0035837269 -409.97483 0 531500 -409.97483 -409.97483 0.0012281241 -9.4127419e-05 0.0019254751 0.0018530246 -409.97483 0 531600 -409.97483 -409.97483 3.3306036e-06 3.3101875e-05 2.7145168e-06 -2.5824581e-05 -409.97483 0 531700 -409.97483 -409.97483 1.7076672e-08 -1.5813449e-07 -1.0309384e-07 3.1245834e-07 -409.97483 0 531800 -409.97483 -409.97483 -1.7156531e-08 -7.9047724e-09 1.0679831e-08 -5.4244651e-08 -409.97483 0 531810 -409.97483 -409.97483 -8.535385e-09 2.7158133e-10 -2.2696383e-08 -3.181353e-09 -409.97483 0 Loop time of 0.870084 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 = -409.974721381 -409.974834761 -409.974834761 Force two-norm initial, final = 0.0995186 2.00455e-11 Force max component initial, final = 0.0804363 1.94399e-11 Final line search alpha, max atom move = 1 1.94399e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76201 | 0.76201 | 0.76201 | 0.0 | 87.58 Neigh | 0.0068111 | 0.0068111 | 0.0068111 | 0.0 | 0.78 Comm | 0.023861 | 0.023861 | 0.023861 | 0.0 | 2.74 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.10 Other | | 0.07635 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 531810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531810 -409.99848 -409.99848 -97.48109 17.195852 -51.920815 -257.71831 -409.99848 0 531900 -409.99893 -409.99893 -4.8812594 9.9610549 -9.604552 -15.000281 -409.99893 0 532000 -409.99893 -409.99893 -2.5543162 -4.2816292 -3.1691661 -0.21215336 -409.99893 0 532100 -409.99893 -409.99893 -2.2152284 -0.25138497 -3.9561459 -2.4381544 -409.99893 0 532200 -409.99893 -409.99893 0.0033709039 0.0092185917 0.0046329837 -0.0037388635 -409.99893 0 532246 -409.99893 -409.99893 0.00025256253 0.0035317127 -0.0026590767 -0.00011494844 -409.99893 0 Loop time of 0.458454 on 1 procs for 436 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.99847913 -409.998933644 -409.998933644 Force two-norm initial, final = 0.243471 5.15474e-06 Force max component initial, final = 0.220739 3.02464e-06 Final line search alpha, max atom move = 1 3.02464e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37476 | 0.37476 | 0.37476 | 0.0 | 81.74 Neigh | 0.031595 | 0.031595 | 0.031595 | 0.0 | 6.89 Comm | 0.013785 | 0.013785 | 0.013785 | 0.0 | 3.01 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.10 Other | | 0.03779 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 532246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532246 -410.03318 -410.03318 -152.29863 31.915855 -77.721232 -411.09051 -410.03318 0 532300 -410.03414 -410.03414 -2.1398225 0.57860764 -1.548823 -5.4492522 -410.03414 0 532400 -410.03416 -410.03416 0.079983751 0.080616197 0.11930939 0.040025669 -410.03416 0 532500 -410.03416 -410.03416 -0.020772146 -0.049894427 0.03342327 -0.045845281 -410.03416 0 532600 -410.03416 -410.03416 -0.025303614 -0.026590327 -0.025240648 -0.024079867 -410.03416 0 532700 -410.03416 -410.03416 1.2790752e-06 -7.9194205e-06 8.717445e-06 3.039201e-06 -410.03416 0 532738 -410.03416 -410.03416 2.7045038e-05 1.6831211e-05 3.6237441e-05 2.8066461e-05 -410.03416 0 Loop time of 0.885376 on 1 procs for 492 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.033179077 -410.034161051 -410.034161051 Force two-norm initial, final = 0.381966 4.18727e-08 Force max component initial, final = 0.352073 3.1031e-08 Final line search alpha, max atom move = 1 3.1031e-08 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7419 | 0.7419 | 0.7419 | 0.0 | 83.79 Neigh | 0.029487 | 0.029487 | 0.029487 | 0.0 | 3.33 Comm | 0.039561 | 0.039561 | 0.039561 | 0.0 | 4.47 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.06 Other | | 0.07381 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 532738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532738 -410.07801 -410.07801 -181.54946 88.921426 -96.946059 -536.62375 -410.07801 0 532800 -410.07953 -410.07953 -0.71084974 20.361591 -6.7983463 -15.695794 -410.07953 0 532900 -410.07957 -410.07957 3.0229926 6.6167007 2.7503343 -0.29805729 -410.07957 0 533000 -410.07957 -410.07957 1.2274553 -0.6113506 2.7594895 1.5342271 -410.07957 0 533100 -410.07957 -410.07957 1.3630518 1.8892446 2.6592474 -0.45933648 -410.07957 0 533200 -410.07957 -410.07957 0.044136223 0.050088725 0.19368624 -0.1113663 -410.07957 0 533300 -410.07957 -410.07957 0.12287936 0.1075596 0.20747174 0.053606729 -410.07957 0 533400 -410.07957 -410.07957 0.0022083648 -7.4357253e-05 0.0021445096 0.0045549421 -410.07957 0 533500 -410.07957 -410.07957 3.3011316e-05 -0.00018473581 0.00061613954 -0.00033236978 -410.07957 0 533582 -410.07957 -410.07957 5.162241e-09 -6.7996054e-09 1.9520589e-08 2.7657395e-09 -410.07957 0 Loop time of 0.839813 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 = -410.078007552 -410.079574084 -410.079574084 Force two-norm initial, final = 0.499346 4.73443e-11 Force max component initial, final = 0.459521 1.67134e-11 Final line search alpha, max atom move = 1 1.67134e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70807 | 0.70807 | 0.70807 | 0.0 | 84.31 Neigh | 0.035886 | 0.035886 | 0.035886 | 0.0 | 4.27 Comm | 0.024452 | 0.024452 | 0.024452 | 0.0 | 2.91 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.09 Other | | 0.07046 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 533582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533582 -410.13118 -410.13118 -191.74457 160.26347 -110.9247 -624.57248 -410.13118 0 533600 -410.13299 -410.13299 17.61813 59.674612 14.530391 -21.350614 -410.13299 0 533700 -410.13325 -410.13325 4.4919762 5.8930415 7.3559423 0.22694472 -410.13325 0 533800 -410.13326 -410.13326 0.34353521 0.78590349 -0.089488079 0.3341902 -410.13326 0 533900 -410.13326 -410.13326 -0.21459658 -0.48583913 -0.46902657 0.31107597 -410.13326 0 534000 -410.13326 -410.13326 -0.072712169 -0.0094288998 -0.088160283 -0.12054733 -410.13326 0 534100 -410.13326 -410.13326 -0.10585598 -0.16823921 -0.079136799 -0.070191941 -410.13326 0 534200 -410.13326 -410.13326 -0.0012655411 -0.001599148 -0.0015732092 -0.00062426599 -410.13326 0 534300 -410.13326 -410.13326 -0.00039843556 0.00038797596 0.00051322128 -0.0020965039 -410.13326 0 534400 -410.13326 -410.13326 9.0051502e-09 -1.1277398e-07 2.4750223e-07 -1.077128e-07 -410.13326 0 534434 -410.13326 -410.13326 -7.2315587e-08 -9.1764889e-08 -1.1520708e-07 -9.9747928e-09 -410.13326 0 Loop time of 1.04697 on 1 procs for 852 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.131182239 -410.133257015 -410.133257015 Force two-norm initial, final = 0.588658 1.27162e-10 Force max component initial, final = 0.534746 9.86241e-11 Final line search alpha, max atom move = 1 9.86241e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89683 | 0.89683 | 0.89683 | 0.0 | 85.66 Neigh | 0.034921 | 0.034921 | 0.034921 | 0.0 | 3.34 Comm | 0.025004 | 0.025004 | 0.025004 | 0.0 | 2.39 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.08 Other | | 0.08924 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 534434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534434 -410.18956 -410.18956 -193.77333 212.8843 -122.31182 -671.89248 -410.18956 0 534500 -410.19187 -410.19187 39.555133 49.068252 56.288809 13.308339 -410.19187 0 534600 -410.19195 -410.19195 -4.863449 -5.9311625 8.1511761 -16.810361 -410.19195 0 534700 -410.19195 -410.19195 0.16229278 0.19470622 -0.068682615 0.36085473 -410.19195 0 534800 -410.19195 -410.19195 1.9892199e-06 -5.7145666e-06 6.1877054e-06 5.4945211e-06 -410.19195 0 534900 -410.19195 -410.19195 -4.713781e-08 2.805098e-08 -1.2456589e-07 -4.4898516e-08 -410.19195 0 534983 -410.19195 -410.19195 6.7921179e-10 -4.5779323e-09 3.8608323e-09 2.7547353e-09 -410.19195 0 Loop time of 0.589771 on 1 procs for 549 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.189564167 -410.191953033 -410.191953033 Force two-norm initial, final = 0.641693 1.00707e-11 Force max component initial, final = 0.57516 3.91736e-12 Final line search alpha, max atom move = 1 3.91736e-12 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47505 | 0.47505 | 0.47505 | 0.0 | 80.55 Neigh | 0.052998 | 0.052998 | 0.052998 | 0.0 | 8.99 Comm | 0.016443 | 0.016443 | 0.016443 | 0.0 | 2.79 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.09 Other | | 0.04465 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 534983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534983 -410.24857 -410.24857 -187.91908 239.26992 -130.55728 -672.46988 -410.24857 0 535000 -410.25068 -410.25068 16.011203 42.202077 -12.740591 18.572123 -410.25068 0 535100 -410.25094 -410.25094 2.5948697 4.8623838 5.1529866 -2.2307614 -410.25094 0 535200 -410.25095 -410.25095 -0.25579701 -0.87145586 0.92076325 -0.81669842 -410.25095 0 535300 -410.25095 -410.25095 -0.048747466 -0.47741889 0.17052416 0.16065233 -410.25095 0 535400 -410.25095 -410.25095 0.0049187317 0.012199888 -0.0077232048 0.010279512 -410.25095 0 535500 -410.25095 -410.25095 0.0035331078 0.003739971 0.0033078861 0.0035514663 -410.25095 0 535600 -410.25095 -410.25095 0.00036890758 -0.00010723781 0.00084838999 0.00036557057 -410.25095 0 535700 -410.25095 -410.25095 -2.6652169e-07 8.1170328e-05 -8.3550023e-05 1.5801295e-06 -410.25095 0 535776 -410.25095 -410.25095 -2.404571e-08 -3.6811098e-08 -4.9946147e-08 1.4620115e-08 -410.25095 0 Loop time of 0.822451 on 1 procs for 793 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.248567824 -410.250947118 -410.250947118 Force two-norm initial, final = 0.649216 7.03622e-11 Force max component initial, final = 0.575554 4.2744e-11 Final line search alpha, max atom move = 1 4.2744e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69787 | 0.69787 | 0.69787 | 0.0 | 84.85 Neigh | 0.021908 | 0.021908 | 0.021908 | 0.0 | 2.66 Comm | 0.021423 | 0.021423 | 0.021423 | 0.0 | 2.60 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.09 Other | | 0.08037 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535776 -410.30221 -410.30221 -163.71831 248.32672 -129.74072 -609.74092 -410.30221 0 535800 -410.30401 -410.30401 -9.1153587 -18.59172 -11.677217 2.9228614 -410.30401 0 535900 -410.30414 -410.30414 -0.57212708 0.9673824 -0.068132974 -2.6156307 -410.30414 0 536000 -410.30414 -410.30414 2.0389163 0.69070182 2.8562181 2.5698291 -410.30414 0 536100 -410.30414 -410.30414 -0.50654738 0.038548673 -2.0051378 0.44694696 -410.30414 0 536200 -410.30414 -410.30414 0.021837026 0.0064529747 0.032606072 0.02645203 -410.30414 0 536300 -410.30414 -410.30414 0.00018533978 0.0003058586 0.00029760479 -4.7444042e-05 -410.30414 0 536400 -410.30414 -410.30414 -2.0054264e-06 2.705545e-05 -4.68149e-06 -2.839024e-05 -410.30414 0 536500 -410.30414 -410.30414 9.8655878e-08 1.4392595e-06 1.1426301e-06 -2.285922e-06 -410.30414 0 536549 -410.30414 -410.30414 1.7430342e-08 2.6540403e-08 1.8633014e-08 7.1176089e-09 -410.30414 0 Loop time of 0.836487 on 1 procs for 773 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.302213778 -410.304144512 -410.304144512 Force two-norm initial, final = 0.598381 4.56332e-11 Force max component initial, final = 0.521778 2.27024e-11 Final line search alpha, max atom move = 1 2.27024e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70595 | 0.70595 | 0.70595 | 0.0 | 84.39 Neigh | 0.027437 | 0.027437 | 0.027437 | 0.0 | 3.28 Comm | 0.021954 | 0.021954 | 0.021954 | 0.0 | 2.62 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.08 Other | | 0.0803 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536549 -410.34331 -410.34331 -113.73956 240.39877 -115.76116 -465.8563 -410.34331 0 536600 -410.34439 -410.34439 20.643716 31.733472 30.279405 -0.081729042 -410.34439 0 536700 -410.34442 -410.34442 -0.32243831 0.22580599 -1.5644413 0.37132035 -410.34442 0 536800 -410.34442 -410.34442 -0.51878415 -1.3887606 -1.5727067 1.4051149 -410.34442 0 536900 -410.34442 -410.34442 -0.41214445 -0.2560854 -0.55454336 -0.42580459 -410.34442 0 537000 -410.34442 -410.34442 -2.3130881e-05 -0.00084632951 0.00033333868 0.00044359818 -410.34442 0 537100 -410.34442 -410.34442 -1.5709069e-06 1.9114654e-05 -1.9386984e-05 -4.4403907e-06 -410.34442 0 537200 -410.34442 -410.34442 -2.9496335e-08 -2.2549143e-09 -4.916882e-08 -3.706527e-08 -410.34442 0 537245 -410.34442 -410.34442 1.3927239e-08 8.646731e-09 1.8342757e-08 1.4792228e-08 -410.34442 0 Loop time of 0.864672 on 1 procs for 696 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.343309048 -410.344417305 -410.344417305 Force two-norm initial, final = 0.476188 2.28504e-11 Force max component initial, final = 0.398594 1.56943e-11 Final line search alpha, max atom move = 1 1.56943e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7557 | 0.7557 | 0.7557 | 0.0 | 87.40 Neigh | 0.017506 | 0.017506 | 0.017506 | 0.0 | 2.02 Comm | 0.019342 | 0.019342 | 0.019342 | 0.0 | 2.24 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.08 Other | | 0.07131 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537245 -410.36452 -410.36452 -39.335732 210.20982 -90.39904 -237.81797 -410.36452 0 537300 -410.36481 -410.36481 -3.6932394 -22.002047 16.621485 -5.699156 -410.36481 0 537400 -410.36482 -410.36482 2.2117044 1.3801758 2.4217026 2.8332347 -410.36482 0 537500 -410.36482 -410.36482 0.87667307 1.4349954 0.19120816 1.0038157 -410.36482 0 537600 -410.36482 -410.36482 -0.21838727 -0.15858952 -0.20195107 -0.29462122 -410.36482 0 537667 -410.36482 -410.36482 0.066196968 0.066349425 0.088916605 0.043324875 -410.36482 0 Loop time of 0.550982 on 1 procs for 422 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.364521394 -410.36482011 -410.36482011 Force two-norm initial, final = 0.289145 0.000134055 Force max component initial, final = 0.203461 7.60753e-05 Final line search alpha, max atom move = 1 7.60753e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45306 | 0.45306 | 0.45306 | 0.0 | 82.23 Neigh | 0.017579 | 0.017579 | 0.017579 | 0.0 | 3.19 Comm | 0.028131 | 0.028131 | 0.028131 | 0.0 | 5.11 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.07 Other | | 0.05173 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 537667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537667 -410.36054 -410.36054 48.947731 153.96297 -59.957333 52.837556 -410.36054 0 537700 -410.36061 -410.36061 0.64242153 -5.2085619 -0.86295875 7.9987853 -410.36061 0 537800 -410.36062 -410.36062 -1.5670605 0.83434791 -2.5724291 -2.9631003 -410.36062 0 537900 -410.36062 -410.36062 -1.4897672 -4.2305475 -1.3446638 1.1059098 -410.36062 0 538000 -410.36062 -410.36062 -0.19429313 -0.48107145 0.013621518 -0.11542946 -410.36062 0 538100 -410.36062 -410.36062 -0.00092368955 0.021988155 -0.0044741539 -0.02028507 -410.36062 0 538200 -410.36062 -410.36062 7.5595717e-05 0.0016979386 -0.00026784685 -0.0012033046 -410.36062 0 538300 -410.36062 -410.36062 -1.9682335e-05 -4.4168918e-05 0.00046546497 -0.00048034306 -410.36062 0 538400 -410.36062 -410.36062 2.6821153e-08 -3.5200742e-07 6.7413207e-07 -2.4166119e-07 -410.36062 0 538444 -410.36062 -410.36062 -4.1337169e-08 -4.2515609e-08 -4.180246e-08 -3.9693439e-08 -410.36062 0 Loop time of 0.821675 on 1 procs for 777 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.36054345 -410.360617508 -410.360617508 Force two-norm initial, final = 0.152411 7.43728e-11 Force max component initial, final = 0.131716 3.637e-11 Final line search alpha, max atom move = 1 3.637e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73094 | 0.73094 | 0.73094 | 0.0 | 88.96 Neigh | 0.0053797 | 0.0053797 | 0.0053797 | 0.0 | 0.65 Comm | 0.020294 | 0.020294 | 0.020294 | 0.0 | 2.47 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.08 Other | | 0.06423 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538444 -410.33026 -410.33026 135.28379 74.877589 -31.937135 362.91093 -410.33026 0 538500 -410.33101 -410.33101 1.0630525 9.9455896 -9.0617917 2.3053595 -410.33101 0 538600 -410.33102 -410.33102 -2.1641445 -1.9762553 0.19055688 -4.706735 -410.33102 0 538700 -410.33102 -410.33102 -0.48900825 -0.57964295 -0.12982751 -0.7575543 -410.33102 0 538800 -410.33102 -410.33102 -0.007686997 -0.1148369 -0.025146012 0.11692192 -410.33102 0 538900 -410.33102 -410.33102 -0.016002462 -0.0087226987 -0.020206722 -0.019077965 -410.33102 0 539000 -410.33102 -410.33102 -2.9640531e-05 -3.2696369e-05 -2.0000256e-05 -3.6224966e-05 -410.33102 0 539090 -410.33102 -410.33102 -2.1235762e-07 -5.1998436e-07 3.6477025e-07 -4.8185874e-07 -410.33102 0 Loop time of 0.784223 on 1 procs for 646 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.330263566 -410.331023733 -410.331023733 Force two-norm initial, final = 0.338214 7.08683e-10 Force max component initial, final = 0.310482 4.44917e-10 Final line search alpha, max atom move = 1 4.44917e-10 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65397 | 0.65397 | 0.65397 | 0.0 | 83.39 Neigh | 0.013827 | 0.013827 | 0.013827 | 0.0 | 1.76 Comm | 0.017112 | 0.017112 | 0.017112 | 0.0 | 2.18 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.016255 | 0.016255 | 0.016255 | 0.0 | 2.07 Other | | 0.08295 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539090 -410.27722 -410.27722 203.38658 -17.95745 -11.242829 639.36003 -410.27722 0 539100 -410.27898 -410.27898 -16.943407 -4.3075649 -0.19102204 -46.331633 -410.27898 0 539200 -410.27932 -410.27932 0.30287921 0.49063488 0.48471308 -0.066710327 -410.27932 0 539300 -410.27933 -410.27933 0.67830522 0.76293249 0.69341123 0.57857193 -410.27933 0 539400 -410.27933 -410.27933 0.23725904 0.60919443 -0.4695003 0.572083 -410.27933 0 539500 -410.27933 -410.27933 -0.13381711 -0.17488027 -0.10857149 -0.11799957 -410.27933 0 539600 -410.27933 -410.27933 -0.0036713159 -0.0041321742 -0.0032064353 -0.0036753381 -410.27933 0 539700 -410.27933 -410.27933 -8.5864264e-05 -6.7608708e-05 -9.9473294e-05 -9.051079e-05 -410.27933 0 539800 -410.27933 -410.27933 8.9320218e-07 3.0108209e-07 1.5294665e-06 8.4905789e-07 -410.27933 0 539842 -410.27933 -410.27933 -9.9629927e-09 1.2688894e-08 -1.8181057e-08 -2.4396814e-08 -410.27933 0 Loop time of 0.865107 on 1 procs for 752 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.277220887 -410.279326283 -410.279326283 Force two-norm initial, final = 0.579838 3.86267e-11 Force max component initial, final = 0.547051 2.08717e-11 Final line search alpha, max atom move = 1 2.08717e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73981 | 0.73981 | 0.73981 | 0.0 | 85.52 Neigh | 0.02484 | 0.02484 | 0.02484 | 0.0 | 2.87 Comm | 0.032851 | 0.032851 | 0.032851 | 0.0 | 3.80 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.08 Other | | 0.06674 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 539842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539842 -410.2078 -410.2078 241.87255 -114.14407 -0.042525643 839.80426 -410.2078 0 539900 -410.21122 -410.21122 -6.6132781 -1.7167911 -6.6975361 -11.425507 -410.21122 0 540000 -410.21126 -410.21126 -3.15352 -7.1204237 -2.7838153 0.44367911 -410.21126 0 540100 -410.21126 -410.21126 -1.3908561 -1.8942274 -0.96272363 -1.3156172 -410.21126 0 540200 -410.21126 -410.21126 -0.20035746 -0.06127828 -0.30700467 -0.23278943 -410.21126 0 540300 -410.21126 -410.21126 -0.0011571225 -0.0049817583 -0.0016716697 0.0031820604 -410.21126 0 540400 -410.21126 -410.21126 -7.0945934e-05 -0.00033350119 -0.00081430304 0.00093496642 -410.21126 0 540500 -410.21126 -410.21126 -1.4662986e-07 -7.3010522e-06 6.7240813e-07 6.1887545e-06 -410.21126 0 540600 -410.21126 -410.21126 -7.0731389e-08 5.3925482e-07 2.8551134e-07 -1.0369603e-06 -410.21126 0 540700 -410.21126 -410.21126 -9.0744526e-09 -1.2590137e-09 -5.9211746e-09 -2.004317e-08 -410.21126 0 540733 -410.21126 -410.21126 -7.9991498e-09 -6.8749525e-09 -5.5913584e-09 -1.1531139e-08 -410.21126 0 Loop time of 0.956079 on 1 procs for 891 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.207797526 -410.211264131 -410.211264131 Force two-norm initial, final = 0.766617 1.27083e-11 Force max component initial, final = 0.718668 9.866e-12 Final line search alpha, max atom move = 1 9.866e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81611 | 0.81611 | 0.81611 | 0.0 | 85.36 Neigh | 0.022562 | 0.022562 | 0.022562 | 0.0 | 2.36 Comm | 0.025603 | 0.025603 | 0.025603 | 0.0 | 2.68 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.09 Other | | 0.09077 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 51 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540733 -410.12878 -410.12878 256.36906 -194.443 6.1918431 957.35834 -410.12878 0 540800 -410.13307 -410.13307 -1.1524959 -40.976796 0.47908297 37.040226 -410.13307 0 540900 -410.13314 -410.13314 -3.5796075 -8.0267368 -1.5672052 -1.1448806 -410.13314 0 541000 -410.13314 -410.13314 0.086874794 0.3232398 0.062404008 -0.12501942 -410.13314 0 541100 -410.13314 -410.13314 0.68832302 0.87676926 0.54526696 0.64293285 -410.13314 0 541200 -410.13314 -410.13314 -9.2268569e-05 -0.004112145 -0.01618474 0.020020079 -410.13314 0 541300 -410.13314 -410.13314 -0.0001239956 -0.00025101325 -0.0010361278 0.00091515423 -410.13314 0 541400 -410.13314 -410.13314 -3.7228374e-06 -3.9757692e-06 -2.1484668e-05 1.4291925e-05 -410.13314 0 541500 -410.13314 -410.13314 1.0340971e-08 2.2799877e-08 -6.6546289e-08 7.4769324e-08 -410.13314 0 541581 -410.13314 -410.13314 2.0719541e-09 7.7432413e-09 -3.5642341e-10 -1.1709555e-09 -410.13314 0 Loop time of 0.873506 on 1 procs for 848 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.128777265 -410.133144987 -410.133144987 Force two-norm initial, final = 0.882365 7.82402e-12 Force max component initial, final = 0.819419 6.63052e-12 Final line search alpha, max atom move = 1 6.63052e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74798 | 0.74798 | 0.74798 | 0.0 | 85.63 Neigh | 0.033124 | 0.033124 | 0.033124 | 0.0 | 3.79 Comm | 0.023844 | 0.023844 | 0.023844 | 0.0 | 2.73 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.09 Other | | 0.06764 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 541581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541581 -410.0463 -410.0463 264.85664 -233.86155 15.279882 1013.1516 -410.0463 0 541600 -410.05063 -410.05063 4.2357895 -18.971282 16.133601 15.54505 -410.05063 0 541700 -410.05103 -410.05103 -8.2103821 -5.1547467 -6.0491144 -13.427285 -410.05103 0 541800 -410.05103 -410.05103 -1.5353978 -3.7145467 -1.2699149 0.3782681 -410.05103 0 541900 -410.05103 -410.05103 0.22316663 -0.51319154 0.42782601 0.75486542 -410.05103 0 542000 -410.05103 -410.05103 -0.16091749 -0.20387078 -0.037596281 -0.2412854 -410.05103 0 542100 -410.05103 -410.05103 8.0334488e-06 -7.5038628e-06 4.3754733e-05 -1.2150524e-05 -410.05103 0 542200 -410.05103 -410.05103 4.4041302e-06 5.8960643e-06 4.1897337e-06 3.1265927e-06 -410.05103 0 542300 -410.05103 -410.05103 8.7448472e-09 -3.5491167e-07 1.4349289e-07 2.3765333e-07 -410.05103 0 542364 -410.05103 -410.05103 -1.2994344e-08 -1.1896789e-08 -1.4268095e-08 -1.2818148e-08 -410.05103 0 Loop time of 0.876301 on 1 procs for 783 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.046303738 -410.051034501 -410.051034501 Force two-norm initial, final = 0.937681 2.37294e-11 Force max component initial, final = 0.867346 1.22169e-11 Final line search alpha, max atom move = 1 1.22169e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75883 | 0.75883 | 0.75883 | 0.0 | 86.60 Neigh | 0.026653 | 0.026653 | 0.026653 | 0.0 | 3.04 Comm | 0.022612 | 0.022612 | 0.022612 | 0.0 | 2.58 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.09 Other | | 0.06727 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 57 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542364 -410.01568 -410.01568 144.88964 48.442144 -79.516725 465.74349 -410.01568 0 542400 -410.01652 -410.01652 7.8359328 6.3735009 10.755261 6.3790363 -410.01652 0 542500 -410.01656 -410.01656 0.5961878 -0.94334378 -0.22208146 2.9539887 -410.01656 0 542600 -410.01656 -410.01656 0.89203334 2.5513625 1.2489492 -1.1242116 -410.01656 0 542700 -410.01656 -410.01656 1.2332232 0.43281821 1.2826774 1.9841738 -410.01656 0 542800 -410.01656 -410.01656 -0.0021343428 -0.042999913 -0.03626413 0.072861015 -410.01656 0 542900 -410.01656 -410.01656 -0.059056963 -0.035862099 -0.061655029 -0.07965376 -410.01656 0 543000 -410.01656 -410.01656 0.014345267 0.043777075 0.058388945 -0.059130219 -410.01656 0 543100 -410.01656 -410.01656 0.014090073 0.0065895547 0.012778475 0.022902189 -410.01656 0 543200 -410.01656 -410.01656 -2.1289843e-09 8.6127924e-08 -1.1300272e-07 2.0487844e-08 -410.01656 0 543300 -410.01656 -410.01656 -9.2687169e-09 -2.2896221e-08 -4.9630233e-09 5.3093711e-11 -410.01656 0 543321 -410.01656 -410.01656 -1.0424557e-09 -1.3165916e-09 -1.6264987e-09 -1.8427684e-10 -410.01656 0 Loop time of 1.08717 on 1 procs for 957 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.015678024 -410.0165605 -410.0165605 Force two-norm initial, final = 0.4241 2.83933e-12 Force max component initial, final = 0.398802 1.39299e-12 Final line search alpha, max atom move = 1 1.39299e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93372 | 0.93372 | 0.93372 | 0.0 | 85.89 Neigh | 0.019593 | 0.019593 | 0.019593 | 0.0 | 1.80 Comm | 0.041793 | 0.041793 | 0.041793 | 0.0 | 3.84 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.08 Other | | 0.09095 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543321 -409.92907 -409.92907 294.17878 -211.21889 21.593392 1072.1618 -409.92907 0 543400 -409.93404 -409.93404 -6.4973993 -1.7666382 -4.6376174 -13.087942 -409.93404 0 543500 -409.93407 -409.93407 -6.9756079 -6.2296155 -13.783762 -0.91344664 -409.93407 0 543600 -409.93407 -409.93407 0.15227101 0.27330027 0.086096196 0.097416571 -409.93407 0 543700 -409.93407 -409.93407 -0.043780806 0.18166739 0.3208957 -0.6339055 -409.93407 0 543800 -409.93407 -409.93407 -0.0038478639 0.011806445 -0.021757693 -0.0015923439 -409.93407 0 543900 -409.93407 -409.93407 -0.00031561574 -0.0006339399 -0.00033989698 2.698964e-05 -409.93407 0 543981 -409.93407 -409.93407 3.8740117e-06 -5.0582516e-05 5.7447217e-05 4.7573341e-06 -409.93407 0 Loop time of 1.09406 on 1 procs for 660 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.929068816 -409.934072855 -409.934072855 Force two-norm initial, final = 0.983172 6.77437e-08 Force max component initial, final = 0.918169 4.92069e-08 Final line search alpha, max atom move = 1 4.92069e-08 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87961 | 0.87961 | 0.87961 | 0.0 | 80.40 Neigh | 0.027631 | 0.027631 | 0.027631 | 0.0 | 2.53 Comm | 0.042096 | 0.042096 | 0.042096 | 0.0 | 3.85 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.07 Other | | 0.1439 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 543981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543981 -409.85498 -409.85498 294.91013 -169.49238 32.362686 1021.8601 -409.85498 0 544000 -409.85888 -409.85888 -300.07499 -351.11316 -177.6801 -371.43169 -409.85888 0 544100 -409.85936 -409.85936 6.2276274 12.420391 8.2731211 -2.0106303 -409.85936 0 544200 -409.85936 -409.85936 0.080562876 0.57520102 0.85378469 -1.1872971 -409.85936 0 544300 -409.85936 -409.85936 0.0055532309 0.0068303615 0.0041232286 0.0057061027 -409.85936 0 544400 -409.85936 -409.85936 -1.5393832e-05 -2.2106012e-05 -1.3988939e-05 -1.0086546e-05 -409.85936 0 544454 -409.85936 -409.85936 -1.0691165e-08 -1.1493705e-08 -1.2761613e-08 -7.8181785e-09 -409.85936 0 Loop time of 0.601987 on 1 procs for 473 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 = -409.854983721 -409.85936155 -409.85936155 Force two-norm initial, final = 0.930244 3.6134e-11 Force max component initial, final = 0.875312 1.0934e-11 Final line search alpha, max atom move = 1 1.0934e-11 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48912 | 0.48912 | 0.48912 | 0.0 | 81.25 Neigh | 0.042241 | 0.042241 | 0.042241 | 0.0 | 7.02 Comm | 0.018217 | 0.018217 | 0.018217 | 0.0 | 3.03 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.10 Other | | 0.05173 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 74 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 : 544454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544454 -409.79199 -409.79199 278.42432 -118.69231 33.012254 920.95302 -409.79199 0 544500 -409.79535 -409.79535 -38.872347 -30.904572 -12.164727 -73.547743 -409.79535 0 544600 -409.79545 -409.79545 0.0040714781 -0.032804149 0.0024947827 0.042523801 -409.79545 0 544700 -409.79545 -409.79545 0.18877455 0.39889889 0.098690648 0.068734109 -409.79545 0 544800 -409.79545 -409.79545 -0.0035078624 -0.0036579328 -0.0082253014 0.0013596471 -409.79545 0 544900 -409.79545 -409.79545 -3.9851615e-08 -1.7509918e-07 1.3400638e-07 -7.8462051e-08 -409.79545 0 544933 -409.79545 -409.79545 1.4942525e-08 3.37862e-08 9.3392551e-09 1.7021196e-09 -409.79545 0 Loop time of 0.594279 on 1 procs for 479 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 = -409.79199118 -409.79545246 -409.79545246 Force two-norm initial, final = 0.832718 3.10379e-11 Force max component initial, final = 0.789081 2.89591e-11 Final line search alpha, max atom move = 1 2.89591e-11 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48625 | 0.48625 | 0.48625 | 0.0 | 81.82 Neigh | 0.036361 | 0.036361 | 0.036361 | 0.0 | 6.12 Comm | 0.017957 | 0.017957 | 0.017957 | 0.0 | 3.02 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.10 Other | | 0.05303 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 63 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544933 -409.74103 -409.74103 238.30485 -82.010515 20.190818 776.73424 -409.74103 0 545000 -409.74341 -409.74341 7.6483227 -20.385557 13.360286 29.97024 -409.74341 0 545100 -409.74345 -409.74345 0.51038596 0.52115535 0.66316102 0.3468415 -409.74345 0 545200 -409.74345 -409.74345 0.61774082 1.0063629 0.26062378 0.58623583 -409.74345 0 545300 -409.74345 -409.74345 0.029366728 0.021319278 0.032007498 0.034773407 -409.74345 0 545400 -409.74345 -409.74345 4.1897796e-06 5.9563944e-05 -4.4473641e-05 -2.5209643e-06 -409.74345 0 545500 -409.74345 -409.74345 -1.6215318e-08 -1.4379654e-08 -2.3117715e-08 -1.1148584e-08 -409.74345 0 545561 -409.74345 -409.74345 -8.4306805e-09 -7.54659e-09 -2.2220592e-08 4.4751407e-09 -409.74345 0 Loop time of 0.994483 on 1 procs for 628 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.7410279 -409.74345079 -409.74345079 Force two-norm initial, final = 0.699407 2.05978e-11 Force max component initial, final = 0.66568 1.90478e-11 Final line search alpha, max atom move = 1 1.90478e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84198 | 0.84198 | 0.84198 | 0.0 | 84.67 Neigh | 0.042944 | 0.042944 | 0.042944 | 0.0 | 4.32 Comm | 0.036396 | 0.036396 | 0.036396 | 0.0 | 3.66 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.08 Other | | 0.07227 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4225 ave 4225 max 4225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545561 -409.70168 -409.70168 184.90288 -59.1455 3.5978728 610.25628 -409.70168 0 545600 -409.7031 -409.7031 -30.879108 -15.608017 -55.801303 -21.228004 -409.7031 0 545700 -409.70316 -409.70316 0.3176172 0.16625204 0.21197813 0.57462144 -409.70316 0 545800 -409.70316 -409.70316 0.068898128 0.075110954 0.10272158 0.028861854 -409.70316 0 545840 -409.70316 -409.70316 0.00094766243 0.0030937607 -0.0013936876 0.0011429142 -409.70316 0 Loop time of 0.377637 on 1 procs for 279 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.701680047 -409.703157114 -409.703157114 Force two-norm initial, final = 0.548209 4.65772e-06 Force max component initial, final = 0.523118 2.6526e-06 Final line search alpha, max atom move = 1 2.6526e-06 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30256 | 0.30256 | 0.30256 | 0.0 | 80.12 Neigh | 0.029765 | 0.029765 | 0.029765 | 0.0 | 7.88 Comm | 0.011709 | 0.011709 | 0.011709 | 0.0 | 3.10 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.09 Other | | 0.03317 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545840 -409.67365 -409.67365 131.2649 -38.237833 -5.7025576 437.73508 -409.67365 0 545900 -409.67439 -409.67439 3.4705065 13.90998 -1.2750961 -2.223364 -409.67439 0 546000 -409.6744 -409.6744 1.1945859 -1.9314062 3.319409 2.1957549 -409.6744 0 546100 -409.6744 -409.6744 0.90114963 0.0064916817 1.8199033 0.87705389 -409.6744 0 546200 -409.6744 -409.6744 -0.045225299 -0.12317061 -0.18026384 0.16775856 -409.6744 0 546300 -409.6744 -409.6744 -6.9326546e-06 -0.0066188025 0.0020385647 0.0045594398 -409.6744 0 546400 -409.6744 -409.6744 0.00023812371 0.00057337474 -0.00042145296 0.00056244935 -409.6744 0 546500 -409.6744 -409.6744 -1.34429e-05 -2.4701681e-05 4.6283302e-06 -2.0255349e-05 -409.6744 0 546594 -409.6744 -409.6744 7.000667e-07 8.9487466e-07 5.6961216e-07 6.3571327e-07 -409.6744 0 Loop time of 1.05881 on 1 procs for 754 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.673653328 -409.674400737 -409.674400737 Force two-norm initial, final = 0.392297 1.06212e-09 Force max component initial, final = 0.375295 7.67346e-10 Final line search alpha, max atom move = 1 7.67346e-10 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90238 | 0.90238 | 0.90238 | 0.0 | 85.23 Neigh | 0.031122 | 0.031122 | 0.031122 | 0.0 | 2.94 Comm | 0.026261 | 0.026261 | 0.026261 | 0.0 | 2.48 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.08 Other | | 0.09805 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 59 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546594 -409.65757 -409.65757 80.508893 -16.171967 -6.5715913 264.27024 -409.65757 0 546600 -409.65775 -409.65775 9.0020418 23.157534 13.55877 -9.7101789 -409.65775 0 546700 -409.65783 -409.65783 -1.9623753 -0.59259282 -2.7129391 -2.5815939 -409.65783 0 546800 -409.65783 -409.65783 -0.099616228 0.30895541 -0.18290205 -0.42490205 -409.65783 0 546900 -409.65783 -409.65783 -0.011680596 -0.0069075345 -0.01408425 -0.014050003 -409.65783 0 547000 -409.65783 -409.65783 -5.6171051e-06 -9.6728023e-05 9.202977e-05 -1.2153062e-05 -409.65783 0 547099 -409.65783 -409.65783 -3.8912398e-10 2.1208871e-09 -5.6292498e-09 2.3409907e-09 -409.65783 0 Loop time of 0.718454 on 1 procs for 505 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.657567932 -409.657831068 -409.657831068 Force two-norm initial, final = 0.235768 1.9344e-11 Force max component initial, final = 0.226602 4.82732e-12 Final line search alpha, max atom move = 1 4.82732e-12 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60159 | 0.60159 | 0.60159 | 0.0 | 83.73 Neigh | 0.016979 | 0.016979 | 0.016979 | 0.0 | 2.36 Comm | 0.017887 | 0.017887 | 0.017887 | 0.0 | 2.49 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.08 Other | | 0.08127 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 547099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547099 -409.6544 -409.6544 33.547275 11.590074 -3.1314948 92.183246 -409.6544 0 547100 -409.6544 -409.6544 -25.419443 -31.372747 -38.914768 -5.9708134 -409.6544 0 547200 -409.65443 -409.65443 0.94918895 3.5611335 0.58495114 -1.2985178 -409.65443 0 547300 -409.65443 -409.65443 0.089169854 0.10921242 0.16391693 -0.0056197855 -409.65443 0 547400 -409.65443 -409.65443 0.038133478 0.0048026354 0.13670767 -0.027109867 -409.65443 0 547500 -409.65443 -409.65443 0.00018923861 0.00031577589 0.00056339895 -0.00031145902 -409.65443 0 547600 -409.65443 -409.65443 2.8704301e-06 8.3755596e-06 -1.8641194e-06 2.0998503e-06 -409.65443 0 547700 -409.65443 -409.65443 2.8816933e-07 3.8592642e-07 3.1175843e-07 1.6682313e-07 -409.65443 0 547793 -409.65443 -409.65443 -6.0068692e-09 -1.6683242e-09 -7.0037786e-09 -9.3485047e-09 -409.65443 0 Loop time of 0.831318 on 1 procs for 694 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 = -409.654400276 -409.654432192 -409.654432192 Force two-norm initial, final = 0.082332 1.11192e-11 Force max component initial, final = 0.0790497 8.01654e-12 Final line search alpha, max atom move = 1 8.01654e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72335 | 0.72335 | 0.72335 | 0.0 | 87.01 Neigh | 0.0078683 | 0.0078683 | 0.0078683 | 0.0 | 0.95 Comm | 0.022846 | 0.022846 | 0.022846 | 0.0 | 2.75 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.10 Other | | 0.07629 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547793 -409.66426 -409.66426 -12.737137 39.16734 1.3654683 -78.744219 -409.66426 0 547800 -409.6643 -409.6643 11.417115 8.7037844 3.67318 21.87438 -409.6643 0 547900 -409.66432 -409.66432 -2.5264681 -0.87606159 -6.4452288 -0.25811393 -409.66432 0 548000 -409.66432 -409.66432 -0.11919379 -0.86779584 0.83181158 -0.32159711 -409.66432 0 548100 -409.66432 -409.66432 0.043190039 0.98912378 -0.64802672 -0.21152694 -409.66432 0 548200 -409.66432 -409.66432 0.0014393905 0.00050629124 0.0020963381 0.0017155421 -409.66432 0 548300 -409.66432 -409.66432 -6.6752478e-06 -1.1425114e-05 -7.6385631e-06 -9.6206609e-07 -409.66432 0 548331 -409.66432 -409.66432 -8.0278721e-06 -1.7191912e-05 1.1908725e-06 -8.0825771e-06 -409.66432 0 Loop time of 0.801111 on 1 procs for 538 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.664262807 -409.664315817 -409.664315817 Force two-norm initial, final = 0.0817908 1.64712e-08 Force max component initial, final = 0.0675273 1.47424e-08 Final line search alpha, max atom move = 1 1.47424e-08 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67242 | 0.67242 | 0.67242 | 0.0 | 83.94 Neigh | 0.011967 | 0.011967 | 0.011967 | 0.0 | 1.49 Comm | 0.022968 | 0.022968 | 0.022968 | 0.0 | 2.87 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.08 Other | | 0.09303 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4246 ave 4246 max 4246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548331 -409.68604 -409.68604 -65.543667 52.535778 3.8321348 -252.99891 -409.68604 0 548400 -409.68636 -409.68636 -0.41323795 1.9797098 -1.1228359 -2.0965877 -409.68636 0 548500 -409.68637 -409.68637 2.2753085 3.4146752 1.851278 1.5599722 -409.68637 0 548600 -409.68637 -409.68637 0.57113714 0.74928649 0.92323595 0.040888971 -409.68637 0 548700 -409.68637 -409.68637 0.12263951 -0.48667183 0.48390982 0.37068054 -409.68637 0 548800 -409.68637 -409.68637 0.0018335458 0.0018970243 0.0021711425 0.0014324705 -409.68637 0 548900 -409.68637 -409.68637 4.7599741e-05 2.3512924e-05 3.1155903e-05 8.8130395e-05 -409.68637 0 549000 -409.68637 -409.68637 -6.859258e-08 2.0592062e-07 -3.3227267e-07 -7.9425688e-08 -409.68637 0 549003 -409.68637 -409.68637 2.8332881e-08 -1.4478446e-07 -1.2588441e-07 3.5566752e-07 -409.68637 0 Loop time of 0.897689 on 1 procs for 672 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.686042205 -409.686368654 -409.686368654 Force two-norm initial, final = 0.233784 3.4805e-10 Force max component initial, final = 0.216956 3.05009e-10 Final line search alpha, max atom move = 1 3.05009e-10 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78681 | 0.78681 | 0.78681 | 0.0 | 87.65 Neigh | 0.015566 | 0.015566 | 0.015566 | 0.0 | 1.73 Comm | 0.022193 | 0.022193 | 0.022193 | 0.0 | 2.47 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.09 Other | | 0.07221 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549003 -409.7185 -409.7185 -124.12393 59.954561 0.72277503 -433.04912 -409.7185 0 549100 -409.71935 -409.71935 -2.4192271 -1.3765546 -1.9957784 -3.8853485 -409.71935 0 549200 -409.71936 -409.71936 0.5622039 1.1342883 -1.1914909 1.7438143 -409.71936 0 549300 -409.71936 -409.71936 0.79883274 0.1256368 1.7410049 0.52985655 -409.71936 0 549400 -409.71936 -409.71936 -0.029401265 -0.11729215 0.17486104 -0.14577269 -409.71936 0 549500 -409.71936 -409.71936 -0.00093239177 0.004669909 -0.002521206 -0.0049458783 -409.71936 0 549600 -409.71936 -409.71936 -2.3322597e-05 -0.00011785169 9.1373784e-05 -4.3489889e-05 -409.71936 0 549700 -409.71936 -409.71936 -5.5324217e-07 1.1512692e-06 -2.2527912e-06 -5.5820454e-07 -409.71936 0 549800 -409.71936 -409.71936 4.6003443e-09 1.0218498e-08 8.0390799e-10 2.7786266e-09 -409.71936 0 549801 -409.71936 -409.71936 -7.6818837e-09 -6.4579389e-09 -8.1089723e-09 -8.4787398e-09 -409.71936 0 Loop time of 1.09237 on 1 procs for 798 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.718500834 -409.719363456 -409.719363456 Force two-norm initial, final = 0.392843 1.42768e-11 Force max component initial, final = 0.371332 7.27076e-12 Final line search alpha, max atom move = 1 7.27076e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91781 | 0.91781 | 0.91781 | 0.0 | 84.02 Neigh | 0.039185 | 0.039185 | 0.039185 | 0.0 | 3.59 Comm | 0.028865 | 0.028865 | 0.028865 | 0.0 | 2.64 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 0.09 Other | | 0.1054 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 549801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549801 -409.76151 -409.76151 -188.78719 65.191739 -11.589495 -619.9638 -409.76151 0 549900 -409.76319 -409.76319 0.13874968 0.96633992 -0.98177444 0.43168357 -409.76319 0 550000 -409.76319 -409.76319 -0.70829158 -0.83157958 -0.41629485 -0.87700031 -409.76319 0 550100 -409.76319 -409.76319 -0.021495245 -0.018093021 -0.0060498248 -0.040342888 -409.76319 0 550126 -409.76319 -409.76319 -0.0051682962 -0.0044093011 -0.0069169546 -0.0041786328 -409.76319 0 Loop time of 0.460527 on 1 procs for 325 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.761507503 -409.763193642 -409.763193642 Force two-norm initial, final = 0.557985 9.35333e-06 Force max component initial, final = 0.531544 5.92932e-06 Final line search alpha, max atom move = 1 5.92932e-06 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38127 | 0.38127 | 0.38127 | 0.0 | 82.79 Neigh | 0.03026 | 0.03026 | 0.03026 | 0.0 | 6.57 Comm | 0.012502 | 0.012502 | 0.012502 | 0.0 | 2.71 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.09 Other | | 0.03603 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 550126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550126 -409.81603 -409.81603 -252.11904 72.984781 -28.77436 -800.56754 -409.81603 0 550200 -409.81875 -409.81875 26.469747 29.266888 19.652712 30.489641 -409.81875 0 550300 -409.81879 -409.81879 0.74274876 1.0124623 0.7108824 0.50490157 -409.81879 0 550400 -409.81879 -409.81879 0.036220436 0.013149467 0.014593911 0.08091793 -409.81879 0 550500 -409.81879 -409.81879 -0.0056146085 0.0020334344 -0.037936501 0.019059241 -409.81879 0 550564 -409.81879 -409.81879 -9.5307051e-05 -0.0018900616 0.0023836112 -0.00077947071 -409.81879 0 Loop time of 0.646221 on 1 procs for 438 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.816032603 -409.818790578 -409.818790578 Force two-norm initial, final = 0.718187 2.7161e-06 Force max component initial, final = 0.686266 2.04278e-06 Final line search alpha, max atom move = 1 2.04278e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50798 | 0.50798 | 0.50798 | 0.0 | 78.61 Neigh | 0.050342 | 0.050342 | 0.050342 | 0.0 | 7.79 Comm | 0.017372 | 0.017372 | 0.017372 | 0.0 | 2.69 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.08 Other | | 0.06991 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 550564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550564 -409.88282 -409.88282 -294.67318 98.495213 -38.268337 -944.24642 -409.88282 0 550600 -409.88651 -409.88651 2.8590469 16.533727 2.2147231 -10.17131 -409.88651 0 550700 -409.88667 -409.88667 -4.5160921 -22.219034 3.5275852 5.1431722 -409.88667 0 550800 -409.88668 -409.88668 -0.75242005 -1.9095802 -0.73902862 0.39134862 -409.88668 0 550900 -409.88668 -409.88668 0.063437912 -0.12381785 0.31676848 -0.0026368929 -409.88668 0 551000 -409.88668 -409.88668 -0.016005139 0.10022112 -0.06547378 -0.08276276 -409.88668 0 551100 -409.88668 -409.88668 -0.013713982 0.012848189 -0.02844579 -0.025544344 -409.88668 0 551200 -409.88668 -409.88668 -0.0010839311 0.0012007296 -0.00671535 0.002262827 -409.88668 0 551300 -409.88668 -409.88668 -4.4826476e-05 0.00061641587 -0.00071482915 -3.6066152e-05 -409.88668 0 551400 -409.88668 -409.88668 -1.1871864e-07 -2.4804514e-07 -1.1046983e-07 2.359049e-09 -409.88668 0 551416 -409.88668 -409.88668 -3.918697e-08 -3.0310385e-08 -4.8437692e-08 -3.8812834e-08 -409.88668 0 Loop time of 1.59482 on 1 procs for 852 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.882822132 -409.886680792 -409.886680792 Force two-norm initial, final = 0.847809 5.93016e-11 Force max component initial, final = 0.809235 4.15004e-11 Final line search alpha, max atom move = 1 4.15004e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3467 | 1.3467 | 1.3467 | 0.0 | 84.44 Neigh | 0.07628 | 0.07628 | 0.07628 | 0.0 | 4.78 Comm | 0.04029 | 0.04029 | 0.04029 | 0.0 | 2.53 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.06 Other | | 0.1303 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 551416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551416 -409.96079 -409.96079 -308.6925 137.83154 -34.28648 -1029.6226 -409.96079 0 551500 -409.9655 -409.9655 -4.5567688 -1.9610248 -10.03579 -1.6734916 -409.9655 0 551600 -409.96551 -409.96551 0.30784922 0.13114963 0.95553012 -0.1631321 -409.96551 0 551700 -409.96551 -409.96551 -0.050683018 -0.078738417 -0.040064524 -0.033246113 -409.96551 0 551800 -409.96551 -409.96551 0.065505493 0.087913444 0.048474284 0.06012875 -409.96551 0 551900 -409.96551 -409.96551 7.5542601e-05 4.5666781e-05 9.3039104e-05 8.7921918e-05 -409.96551 0 552000 -409.96551 -409.96551 4.9483217e-07 -1.8737196e-07 -6.8200371e-07 2.3538722e-06 -409.96551 0 552100 -409.96551 -409.96551 8.3375052e-09 1.6354706e-08 -4.357374e-10 9.0935464e-09 -409.96551 0 552126 -409.96551 -409.96551 -2.1285408e-09 -3.1803314e-09 -8.1526082e-10 -2.3900302e-09 -409.96551 0 Loop time of 1.23238 on 1 procs for 710 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.960793917 -409.965513751 -409.965513751 Force two-norm initial, final = 0.928355 5.53316e-12 Force max component initial, final = 0.882157 2.72356e-12 Final line search alpha, max atom move = 1 2.72356e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.061 | 1.061 | 1.061 | 0.0 | 86.09 Neigh | 0.026416 | 0.026416 | 0.026416 | 0.0 | 2.14 Comm | 0.024786 | 0.024786 | 0.024786 | 0.0 | 2.01 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.07 Other | | 0.1191 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 552126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552126 -410.04665 -410.04665 -303.92303 169.16777 -23.315505 -1057.6214 -410.04665 0 552200 -410.05178 -410.05178 6.7402303 -0.072008152 3.680632 16.612067 -410.05178 0 552300 -410.05185 -410.05185 -1.5470433 -1.5567427 -0.39842453 -2.6859627 -410.05185 0 552400 -410.05185 -410.05185 -0.18528922 -0.12750395 0.072438986 -0.50080269 -410.05185 0 552500 -410.05185 -410.05185 0.066828472 -0.068426057 0.37382001 -0.10490854 -410.05185 0 552600 -410.05185 -410.05185 0.59731519 0.80897936 0.52270044 0.46026578 -410.05185 0 552700 -410.05185 -410.05185 0.0076693148 -0.0073281636 0.0077539304 0.022582178 -410.05185 0 552800 -410.05185 -410.05185 0.0051061255 0.00594282 0.0061131232 0.0032624333 -410.05185 0 552900 -410.05185 -410.05185 -0.00017082789 -0.00048397256 -0.00042187628 0.00039336515 -410.05185 0 552954 -410.05185 -410.05185 -9.4611481e-08 -7.064267e-07 3.3796116e-07 8.4631096e-08 -410.05185 0 Loop time of 1.04637 on 1 procs for 828 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 = -410.046647947 -410.051848615 -410.051848615 Force two-norm initial, final = 0.95879 4.09029e-09 Force max component initial, final = 0.905885 8.52073e-10 Final line search alpha, max atom move = 1 8.52073e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89131 | 0.89131 | 0.89131 | 0.0 | 85.18 Neigh | 0.036309 | 0.036309 | 0.036309 | 0.0 | 3.47 Comm | 0.028624 | 0.028624 | 0.028624 | 0.0 | 2.74 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.10 Other | | 0.08894 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 552954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552954 -410.13554 -410.13554 -296.20028 166.76293 -16.241817 -1039.1219 -410.13554 0 553000 -410.14054 -410.14054 -13.491234 -25.437948 -5.2691263 -9.7666295 -410.14054 0 553100 -410.14079 -410.14079 -1.5216431 0.17535791 -4.5165674 -0.22371975 -410.14079 0 553200 -410.1408 -410.1408 -8.6036928 -3.6743406 -9.7439784 -12.39276 -410.1408 0 553300 -410.1408 -410.1408 -1.2529976 -2.4389688 1.1084689 -2.4284929 -410.1408 0 553400 -410.1408 -410.1408 0.082937661 0.0584084 0.10108199 0.089322599 -410.1408 0 553500 -410.1408 -410.1408 0.001235227 0.0026590346 0.00031573234 0.00073091405 -410.1408 0 553600 -410.1408 -410.1408 0.0034421945 0.0046662026 0.0016718057 0.003988575 -410.1408 0 553700 -410.1408 -410.1408 5.3035457e-05 5.2470244e-05 5.376926e-05 5.2866868e-05 -410.1408 0 553792 -410.1408 -410.1408 -5.250228e-10 -1.2620535e-09 -2.5337202e-09 2.2207054e-09 -410.1408 0 Loop time of 1.30397 on 1 procs for 838 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.135537789 -410.140799863 -410.140799863 Force two-norm initial, final = 0.944268 5.32839e-12 Force max component initial, final = 0.889794 2.16909e-12 Final line search alpha, max atom move = 1 2.16909e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1087 | 1.1087 | 1.1087 | 0.0 | 85.02 Neigh | 0.052497 | 0.052497 | 0.052497 | 0.0 | 4.03 Comm | 0.029228 | 0.029228 | 0.029228 | 0.0 | 2.24 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.07 Other | | 0.1124 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 553792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553792 -410.22176 -410.22176 -291.24173 121.74964 -17.691491 -977.78334 -410.22176 0 553800 -410.22526 -410.22526 73.565219 220.51003 -44.727294 44.912918 -410.22526 0 553900 -410.22658 -410.22658 13.580212 54.688042 -6.2436979 -7.7037068 -410.22658 0 554000 -410.2266 -410.2266 2.3300867 8.840202 -3.5526984 1.7027565 -410.2266 0 554100 -410.2266 -410.2266 1.7832649 0.1630397 4.9412325 0.24552261 -410.2266 0 554200 -410.2266 -410.2266 -0.05727448 -0.38664053 0.19369688 0.021120215 -410.2266 0 554300 -410.2266 -410.2266 0.037499455 0.047762704 0.048265134 0.016470528 -410.2266 0 554400 -410.2266 -410.2266 3.5853674e-05 -1.4719288e-05 9.3159729e-05 2.9120581e-05 -410.2266 0 554500 -410.2266 -410.2266 -3.8665109e-08 -6.4525576e-06 -6.0648837e-06 1.2401446e-05 -410.2266 0 554600 -410.2266 -410.2266 4.1542395e-09 -1.7328179e-09 3.5124804e-08 -2.0929268e-08 -410.2266 0 554631 -410.2266 -410.2266 4.0275348e-09 4.0209947e-09 4.8247283e-09 3.2368814e-09 -410.2266 0 Loop time of 1.20775 on 1 procs for 839 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.221757608 -410.226599869 -410.226599869 Force two-norm initial, final = 0.886118 7.32611e-12 Force max component initial, final = 0.837051 4.12935e-12 Final line search alpha, max atom move = 1 4.12935e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0089 | 1.0089 | 1.0089 | 0.0 | 83.54 Neigh | 0.057202 | 0.057202 | 0.057202 | 0.0 | 4.74 Comm | 0.04394 | 0.04394 | 0.04394 | 0.0 | 3.64 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.09 Other | | 0.09645 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 98 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554631 -410.29889 -410.29889 -276.32813 49.684929 -17.915337 -860.75399 -410.29889 0 554700 -410.3027 -410.3027 0.83902587 -9.3930481 -52.063996 63.974122 -410.3027 0 554800 -410.30273 -410.30273 -4.0512699 -7.1856893 -3.2056463 -1.762474 -410.30273 0 554900 -410.30273 -410.30273 -0.81110374 -2.7371386 -0.9298631 1.2336905 -410.30273 0 555000 -410.30273 -410.30273 0.8533713 0.77274078 0.97886601 0.8085071 -410.30273 0 555100 -410.30273 -410.30273 -0.012736719 -0.013240009 -0.0092185903 -0.015751558 -410.30273 0 555199 -410.30273 -410.30273 -3.1233333e-07 5.2000558e-06 -1.1429165e-06 -4.9941393e-06 -410.30273 0 Loop time of 0.851453 on 1 procs for 568 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.298888238 -410.302729705 -410.302729705 Force two-norm initial, final = 0.776622 3.04187e-08 Force max component initial, final = 0.736682 6.62745e-09 Final line search alpha, max atom move = 1 6.62745e-09 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66027 | 0.66027 | 0.66027 | 0.0 | 77.55 Neigh | 0.087964 | 0.087964 | 0.087964 | 0.0 | 10.33 Comm | 0.037929 | 0.037929 | 0.037929 | 0.0 | 4.45 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.09 Other | | 0.06444 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555199 -410.3598 -410.3598 -233.8591 -29.132416 -2.8523835 -669.59251 -410.3598 0 555200 -410.3599 -410.3599 186.96661 256.31036 263.80087 40.788591 -410.3599 0 555300 -410.36214 -410.36214 -1.0305215 0.085453295 -5.5870755 2.4100576 -410.36214 0 555400 -410.36216 -410.36216 -2.0871625 2.0777646 -4.2200824 -4.1191696 -410.36216 0 555500 -410.36216 -410.36216 0.69886545 0.46925561 0.96515608 0.66218466 -410.36216 0 555600 -410.36216 -410.36216 0.0040266885 -0.001982891 0.0068898127 0.0071731439 -410.36216 0 555700 -410.36216 -410.36216 0.007071073 0.0093689017 0.0047274727 0.0071168446 -410.36216 0 555800 -410.36216 -410.36216 2.7348597e-05 7.8638906e-05 1.8120977e-05 -1.4714092e-05 -410.36216 0 555900 -410.36216 -410.36216 2.7407237e-06 -1.3693486e-05 1.6864532e-06 2.0229204e-05 -410.36216 0 556000 -410.36216 -410.36216 9.7813091e-08 4.4370702e-08 1.080172e-07 1.4105137e-07 -410.36216 0 556022 -410.36216 -410.36216 1.68186e-08 8.777456e-09 1.9528625e-08 2.2149719e-08 -410.36216 0 Loop time of 1.14473 on 1 procs for 823 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.359804638 -410.362159557 -410.362159557 Force two-norm initial, final = 0.604101 3.15902e-11 Force max component initial, final = 0.572942 1.89551e-11 Final line search alpha, max atom move = 1 1.89551e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96261 | 0.96261 | 0.96261 | 0.0 | 84.09 Neigh | 0.046131 | 0.046131 | 0.046131 | 0.0 | 4.03 Comm | 0.030034 | 0.030034 | 0.030034 | 0.0 | 2.62 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.08 Other | | 0.1048 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 556022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556022 -410.39778 -410.39778 -158.91612 -104.7418 31.820464 -403.82702 -410.39778 0 556100 -410.39865 -410.39865 -4.9517036 -7.5022508 10.912668 -18.265528 -410.39865 0 556200 -410.39867 -410.39867 -3.6051666 -3.8040673 -4.6893717 -2.3220607 -410.39867 0 556300 -410.39867 -410.39867 -2.4991432 -1.2620165 -0.90404194 -5.3313713 -410.39867 0 556400 -410.39867 -410.39867 -0.44280238 -0.50432764 -0.40053929 -0.42354021 -410.39867 0 556500 -410.39867 -410.39867 -0.017092484 -0.0063925972 -0.023973635 -0.02091122 -410.39867 0 556600 -410.39867 -410.39867 -0.011141825 -0.020369009 -0.0039310159 -0.0091254501 -410.39867 0 556700 -410.39867 -410.39867 -0.00053064837 -0.00015298091 -0.0007731515 -0.00066581269 -410.39867 0 556757 -410.39867 -410.39867 0.00010776618 0.00029177439 0.00032349241 -0.00029196828 -410.39867 0 Loop time of 1.01286 on 1 procs for 735 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.397782886 -410.398668254 -410.398668254 Force two-norm initial, final = 0.376717 4.53356e-07 Force max component initial, final = 0.345472 2.76695e-07 Final line search alpha, max atom move = 1 2.76695e-07 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84768 | 0.84768 | 0.84768 | 0.0 | 83.69 Neigh | 0.03349 | 0.03349 | 0.03349 | 0.0 | 3.31 Comm | 0.037862 | 0.037862 | 0.037862 | 0.0 | 3.74 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.09 Other | | 0.09282 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 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 : 556757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556757 -410.40888 -410.40888 -62.955696 -172.82145 79.716156 -95.761793 -410.40888 0 556800 -410.40897 -410.40897 -4.1841258 -1.729289 -3.0505828 -7.7725057 -410.40897 0 556900 -410.40897 -410.40897 0.98035702 1.0557413 2.9736164 -1.0882866 -410.40897 0 557000 -410.40897 -410.40897 -1.2152503 -0.4115052 -0.36160212 -2.8726435 -410.40897 0 557100 -410.40897 -410.40897 -0.75092663 0.96193334 -2.0662465 -1.1484667 -410.40897 0 557200 -410.40897 -410.40897 0.052654986 0.070973245 -0.069940922 0.15693264 -410.40897 0 557300 -410.40897 -410.40897 0.00078902176 0.0010916744 -0.0027827377 0.0040581287 -410.40897 0 557400 -410.40897 -410.40897 0.00066835779 0.00039542724 -0.00072003905 0.0023296852 -410.40897 0 557500 -410.40897 -410.40897 5.7464189e-06 7.2832047e-06 4.3842498e-06 5.5718021e-06 -410.40897 0 557534 -410.40897 -410.40897 4.760174e-08 -3.8961416e-07 -4.1801283e-07 9.5043221e-07 -410.40897 0 Loop time of 1.0224 on 1 procs for 777 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 = -410.408875537 -410.408974475 -410.408974475 Force two-norm initial, final = 0.186135 9.57504e-10 Force max component initial, final = 0.14783 8.12978e-10 Final line search alpha, max atom move = 1 8.12978e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89296 | 0.89296 | 0.89296 | 0.0 | 87.34 Neigh | 0.012394 | 0.012394 | 0.012394 | 0.0 | 1.21 Comm | 0.026556 | 0.026556 | 0.026556 | 0.0 | 2.60 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.09 Other | | 0.08942 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 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 : 557534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557534 -410.3938 -410.3938 31.581448 -230.70756 128.4357 197.0162 -410.3938 0 557600 -410.39405 -410.39405 0.80437247 -1.6134486 0.79138876 3.2351772 -410.39405 0 557700 -410.39405 -410.39405 1.3101375 0.24729415 1.8360264 1.8470919 -410.39405 0 557800 -410.39405 -410.39405 0.55585872 0.7639681 0.57671266 0.32689539 -410.39405 0 557900 -410.39405 -410.39405 -0.53694985 -0.86124706 0.86120604 -1.6108085 -410.39405 0 558000 -410.39405 -410.39405 0.0030634381 -0.0074499406 -0.0021498613 0.018790116 -410.39405 0 558056 -410.39405 -410.39405 0.00071483145 0.0024698998 0.0022193749 -0.0025447804 -410.39405 0 Loop time of 0.916231 on 1 procs for 522 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.393804601 -410.394051729 -410.394051729 Force two-norm initial, final = 0.288206 4.356e-06 Force max component initial, final = 0.197335 2.17649e-06 Final line search alpha, max atom move = 1 2.17649e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76745 | 0.76745 | 0.76745 | 0.0 | 83.76 Neigh | 0.024955 | 0.024955 | 0.024955 | 0.0 | 2.72 Comm | 0.033457 | 0.033457 | 0.033457 | 0.0 | 3.65 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.07 Other | | 0.08966 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19746 ave 19746 max 19746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19746 Ave neighs/atom = 170.224 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558056 -410.35755 -410.35755 104.67111 -276.15589 166.21845 423.95077 -410.35755 0 558100 -410.35849 -410.35849 4.907843 6.9211162 5.704116 2.0982969 -410.35849 0 558200 -410.35851 -410.35851 1.6654018 3.5137012 0.13252699 1.3499773 -410.35851 0 558300 -410.35851 -410.35851 0.41116892 0.10341682 1.2325509 -0.10246093 -410.35851 0 558400 -410.35851 -410.35851 0.36305523 0.39393616 0.41603896 0.27919058 -410.35851 0 558500 -410.35851 -410.35851 0.00079932714 0.00059785935 0.00072106303 0.001079059 -410.35851 0 558600 -410.35851 -410.35851 4.7459091e-06 -2.3544847e-06 4.9256551e-06 1.1666557e-05 -410.35851 0 558639 -410.35851 -410.35851 3.2084512e-08 2.289596e-08 2.2626999e-07 -1.5291242e-07 -410.35851 0 Loop time of 0.707024 on 1 procs for 583 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.357546165 -410.358507454 -410.358507454 Force two-norm initial, final = 0.472807 3.27074e-10 Force max component initial, final = 0.362635 1.93534e-10 Final line search alpha, max atom move = 1 1.93534e-10 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60407 | 0.60407 | 0.60407 | 0.0 | 85.44 Neigh | 0.033593 | 0.033593 | 0.033593 | 0.0 | 4.75 Comm | 0.016933 | 0.016933 | 0.016933 | 0.0 | 2.40 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.08 Other | | 0.05177 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19746 ave 19746 max 19746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19746 Ave neighs/atom = 170.224 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 : 558639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558639 -410.3071 -410.3071 151.20362 -303.28103 186.72677 570.16513 -410.3071 0 558700 -410.30876 -410.30876 0.82634848 2.0373423 3.812061 -3.3703579 -410.30876 0 558800 -410.30878 -410.30878 -4.8821357 -5.7800301 -3.5226647 -5.3437124 -410.30878 0 558900 -410.30878 -410.30878 -1.1450426 -0.39389045 -2.7657833 -0.27545418 -410.30878 0 559000 -410.30878 -410.30878 -0.35442398 -1.0904739 -0.37549383 0.40269575 -410.30878 0 559100 -410.30878 -410.30878 -0.0041050477 0.03038268 -0.051614559 0.0089167352 -410.30878 0 559200 -410.30878 -410.30878 -2.7190761e-05 -5.5255614e-06 -4.5772742e-05 -3.0273978e-05 -410.30878 0 559300 -410.30878 -410.30878 -3.478679e-07 -3.360502e-07 -3.2003162e-07 -3.8752187e-07 -410.30878 0 559400 -410.30878 -410.30878 8.2301126e-09 9.4877638e-09 6.5530604e-09 8.6495135e-09 -410.30878 0 559423 -410.30878 -410.30878 2.4760296e-08 2.0092257e-08 2.2687838e-08 3.1500793e-08 -410.30878 0 Loop time of 0.817962 on 1 procs for 784 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.307095623 -410.308783551 -410.308783551 Force two-norm initial, final = 0.600307 3.74701e-11 Force max component initial, final = 0.48774 2.69428e-11 Final line search alpha, max atom move = 1 2.69428e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69841 | 0.69841 | 0.69841 | 0.0 | 85.38 Neigh | 0.02701 | 0.02701 | 0.02701 | 0.0 | 3.30 Comm | 0.02298 | 0.02298 | 0.02298 | 0.0 | 2.81 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.09 Other | | 0.06866 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 559423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559423 -410.24951 -410.24951 178.99622 -302.44058 189.68103 649.74821 -410.24951 0 559500 -410.25162 -410.25162 6.1899369 6.1641687 6.7800334 5.6256087 -410.25162 0 559600 -410.25163 -410.25163 2.2037464 1.5700574 2.2112466 2.8299351 -410.25163 0 559700 -410.25163 -410.25163 0.19357761 0.095698139 0.34687943 0.13815525 -410.25163 0 559800 -410.25163 -410.25163 -0.00022912077 0.0020742261 0.0014382461 -0.0041998346 -410.25163 0 559900 -410.25163 -410.25163 -1.3205576e-05 -5.1988793e-05 -7.803875e-05 9.0410814e-05 -410.25163 0 559924 -410.25163 -410.25163 -7.2605046e-07 1.0939856e-05 -1.1460531e-05 -1.6574755e-06 -410.25163 0 Loop time of 1.0069 on 1 procs for 501 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.249514893 -410.251632763 -410.251632763 Force two-norm initial, final = 0.663607 1.41051e-08 Force max component initial, final = 0.555879 9.80497e-09 Final line search alpha, max atom move = 1 9.80497e-09 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79256 | 0.79256 | 0.79256 | 0.0 | 78.71 Neigh | 0.062101 | 0.062101 | 0.062101 | 0.0 | 6.17 Comm | 0.059523 | 0.059523 | 0.059523 | 0.0 | 5.91 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.05 Other | | 0.09213 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 65 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559924 -410.19112 -410.19112 198.69725 -262.65004 180.28095 678.46084 -410.19112 0 560000 -410.19331 -410.19331 -33.720152 -6.4446059 -42.974928 -51.740923 -410.19331 0 560100 -410.19332 -410.19332 0.5596361 1.542118 0.063186831 0.073603524 -410.19332 0 560200 -410.19332 -410.19332 0.085683957 0.0036837833 0.078834232 0.17453386 -410.19332 0 560300 -410.19332 -410.19332 0.04788056 0.077346185 -0.1466788 0.2129743 -410.19332 0 560400 -410.19332 -410.19332 0.00090986198 0.0014550036 0.0063624511 -0.0050878687 -410.19332 0 560495 -410.19332 -410.19332 -0.0028183977 -0.0020338107 -0.00016240307 -0.0062589793 -410.19332 0 Loop time of 0.775399 on 1 procs for 571 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.19112411 -410.193319581 -410.193319581 Force two-norm initial, final = 0.671417 5.72537e-06 Force max component initial, final = 0.580521 5.35471e-06 Final line search alpha, max atom move = 1 5.35471e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61992 | 0.61992 | 0.61992 | 0.0 | 79.95 Neigh | 0.079327 | 0.079327 | 0.079327 | 0.0 | 10.23 Comm | 0.019454 | 0.019454 | 0.019454 | 0.0 | 2.51 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.08 Other | | 0.05602 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 560495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560495 -410.13711 -410.13711 214.44229 -181.30614 162.64581 661.98719 -410.13711 0 560500 -410.13854 -410.13854 -181.18616 -58.235225 -160.37002 -324.95323 -410.13854 0 560600 -410.13909 -410.13909 -1.4259398 -2.3523557 -4.5581331 2.6326694 -410.13909 0 560700 -410.13909 -410.13909 0.28898967 0.88965473 0.25242015 -0.27510588 -410.13909 0 560800 -410.13909 -410.13909 -0.0016518509 -0.049465591 -0.011565227 0.056075265 -410.13909 0 560900 -410.13909 -410.13909 0.0013705879 0.0026564462 9.026599e-05 0.0013650516 -410.13909 0 561000 -410.13909 -410.13909 4.6843208e-07 3.9801814e-05 6.4935261e-07 -3.9045871e-05 -410.13909 0 561100 -410.13909 -410.13909 5.2779148e-08 2.5834371e-08 4.969798e-08 8.2805093e-08 -410.13909 0 561196 -410.13909 -410.13909 5.224816e-09 6.0917674e-09 4.4317707e-10 9.1395035e-09 -410.13909 0 Loop time of 0.951193 on 1 procs for 701 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.137111564 -410.139087441 -410.139087441 Force two-norm initial, final = 0.631985 1.19626e-11 Force max component initial, final = 0.56651 7.82051e-12 Final line search alpha, max atom move = 1 7.82051e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81337 | 0.81337 | 0.81337 | 0.0 | 85.51 Neigh | 0.037393 | 0.037393 | 0.037393 | 0.0 | 3.93 Comm | 0.021834 | 0.021834 | 0.021834 | 0.0 | 2.30 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.07 Other | | 0.07776 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4225 ave 4225 max 4225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 561196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561196 -410.09125 -410.09125 218.73736 -82.76041 138.39293 600.57957 -410.09125 0 561200 -410.0918 -410.0918 -384.08686 -446.24215 -912.42582 206.4074 -410.0918 0 561300 -410.09279 -410.09279 6.1454474 -8.7357985 -0.42960601 27.601747 -410.09279 0 561400 -410.09279 -410.09279 0.071476508 -0.29011225 0.027381744 0.47716003 -410.09279 0 561500 -410.09279 -410.09279 0.0097697755 0.010034493 0.0078588387 0.011415994 -410.09279 0 561600 -410.09279 -410.09279 0.00029862415 0.00035421312 0.00022788381 0.00031377553 -410.09279 0 561680 -410.09279 -410.09279 -1.5513706e-07 -3.0598516e-07 -1.8033883e-07 2.0912819e-08 -410.09279 0 Loop time of 0.649552 on 1 procs for 484 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.091248375 -410.092793898 -410.092793898 Force two-norm initial, final = 0.556798 3.0654e-10 Force max component initial, final = 0.514045 2.61965e-10 Final line search alpha, max atom move = 1 2.61965e-10 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53212 | 0.53212 | 0.53212 | 0.0 | 81.92 Neigh | 0.027583 | 0.027583 | 0.027583 | 0.0 | 4.25 Comm | 0.030681 | 0.030681 | 0.030681 | 0.0 | 4.72 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.01 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.07 Other | | 0.05864 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 561680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561680 -410.05588 -410.05588 199.91699 -5.5521952 108.03047 497.27268 -410.05588 0 561700 -410.05681 -410.05681 -22.144387 -41.676439 6.4917557 -31.248479 -410.05681 0 561800 -410.05689 -410.05689 -0.58686353 0.33414454 -1.64469 -0.45004519 -410.05689 0 561900 -410.05689 -410.05689 -0.5722241 0.36627123 -1.5046895 -0.57825398 -410.05689 0 562000 -410.05689 -410.05689 -0.15945513 0.004087534 -0.31768173 -0.16477121 -410.05689 0 562100 -410.05689 -410.05689 -0.0010113892 -0.0025272543 -0.0018363855 0.0013294722 -410.05689 0 562200 -410.05689 -410.05689 6.5234663e-05 0.00012398671 6.2122181e-05 9.5951005e-06 -410.05689 0 562300 -410.05689 -410.05689 -9.1011397e-08 -1.048323e-07 -2.1401837e-07 4.5816478e-08 -410.05689 0 562343 -410.05689 -410.05689 -6.2245305e-09 -8.6475007e-09 -1.3925474e-08 3.8993836e-09 -410.05689 0 Loop time of 0.730874 on 1 procs for 663 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 = -410.055881539 -410.056891924 -410.056891924 Force two-norm initial, final = 0.454603 1.83958e-11 Force max component initial, final = 0.425696 1.1923e-11 Final line search alpha, max atom move = 1 1.1923e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62546 | 0.62546 | 0.62546 | 0.0 | 85.58 Neigh | 0.022566 | 0.022566 | 0.022566 | 0.0 | 3.09 Comm | 0.020297 | 0.020297 | 0.020297 | 0.0 | 2.78 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.10 Other | | 0.06171 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 562343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562343 -410.03214 -410.03214 153.61235 24.944367 72.984875 362.90782 -410.03214 0 562400 -410.03263 -410.03263 -6.9680838 -4.6383515 -6.7755667 -9.4903333 -410.03263 0 562500 -410.03264 -410.03264 0.24272439 0.36281187 0.26473621 0.1006251 -410.03264 0 562600 -410.03264 -410.03264 0.19856052 0.17798357 0.14357786 0.27412012 -410.03264 0 562700 -410.03264 -410.03264 -0.1168544 -0.093910856 -0.32705539 0.070403035 -410.03264 0 562800 -410.03264 -410.03264 0.00017794443 -0.0029175399 0.0064179124 -0.0029665393 -410.03264 0 562900 -410.03264 -410.03264 3.4125948e-06 -7.0936538e-05 0.00013312127 -5.1946949e-05 -410.03264 0 563000 -410.03264 -410.03264 1.0418702e-06 9.4852415e-06 -6.9304858e-06 5.7085489e-07 -410.03264 0 563100 -410.03264 -410.03264 -1.2210737e-07 -9.7528806e-09 1.0907015e-09 -3.5765993e-07 -410.03264 0 563159 -410.03264 -410.03264 2.2017829e-09 2.522505e-09 -1.1354563e-09 5.2183e-09 -410.03264 0 Loop time of 0.815152 on 1 procs for 816 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.032143267 -410.032644242 -410.032644242 Force two-norm initial, final = 0.329813 8.60137e-12 Force max component initial, final = 0.31072 4.46782e-12 Final line search alpha, max atom move = 1 4.46782e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70192 | 0.70192 | 0.70192 | 0.0 | 86.11 Neigh | 0.018811 | 0.018811 | 0.018811 | 0.0 | 2.31 Comm | 0.023002 | 0.023002 | 0.023002 | 0.0 | 2.82 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.10 Other | | 0.07043 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 563159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563159 -410.02039 -410.02039 91.519064 24.508811 36.421342 213.62704 -410.02039 0 563200 -410.02053 -410.02053 -3.0206643 -6.7827673 7.0678936 -9.3471192 -410.02053 0 563300 -410.02053 -410.02053 1.5312813 2.5486387 2.7852052 -0.73999993 -410.02053 0 563400 -410.02054 -410.02054 0.80646129 -0.35983751 1.5532412 1.2259802 -410.02054 0 563500 -410.02054 -410.02054 0.47926648 0.0046563125 0.30569248 1.1274506 -410.02054 0 563600 -410.02054 -410.02054 0.003979989 0.0035388233 0.0040483135 0.0043528301 -410.02054 0 563700 -410.02054 -410.02054 4.8197126e-06 1.0887664e-05 1.3646135e-05 -1.0074662e-05 -410.02054 0 563800 -410.02054 -410.02054 8.1367976e-07 -3.7358994e-06 4.5603958e-06 1.6165428e-06 -410.02054 0 563820 -410.02054 -410.02054 5.1635052e-07 2.5773111e-07 2.0731429e-08 1.270589e-06 -410.02054 0 Loop time of 0.728474 on 1 procs for 661 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.020388943 -410.020535571 -410.020535571 Force two-norm initial, final = 0.191967 1.14464e-09 Force max component initial, final = 0.182929 1.08799e-09 Final line search alpha, max atom move = 1 1.08799e-09 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61532 | 0.61532 | 0.61532 | 0.0 | 84.47 Neigh | 0.011997 | 0.011997 | 0.011997 | 0.0 | 1.65 Comm | 0.018435 | 0.018435 | 0.018435 | 0.0 | 2.53 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.09 Other | | 0.08196 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563820 -410.0206 -410.0206 28.352798 22.636885 1.6510156 60.770493 -410.0206 0 563900 -410.02062 -410.02062 0.50181879 0.93997615 1.0485662 -0.48308594 -410.02062 0 564000 -410.02062 -410.02062 0.26369994 0.54672556 0.57235589 -0.32798162 -410.02062 0 564100 -410.02062 -410.02062 0.030197852 0.15286667 -0.41244373 0.35017062 -410.02062 0 564200 -410.02062 -410.02062 -0.088256242 -0.21425709 -0.013176641 -0.037334997 -410.02062 0 564300 -410.02062 -410.02062 0.0015582875 -0.0025123618 -0.0034404374 0.010627662 -410.02062 0 564400 -410.02062 -410.02062 -0.00012972512 0.00016063272 -1.7301146e-05 -0.00053250694 -410.02062 0 564500 -410.02062 -410.02062 9.9470774e-07 1.1140201e-06 1.0616061e-06 8.0849704e-07 -410.02062 0 564563 -410.02062 -410.02062 1.9216941e-08 -2.5362657e-08 3.5030305e-08 4.7983176e-08 -410.02062 0 Loop time of 0.802693 on 1 procs for 743 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.020600603 -410.020615417 -410.020615417 Force two-norm initial, final = 0.0574111 7.17904e-11 Force max component initial, final = 0.0520415 4.10907e-11 Final line search alpha, max atom move = 1 4.10907e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71004 | 0.71004 | 0.71004 | 0.0 | 88.46 Neigh | 0.0056171 | 0.0056171 | 0.0056171 | 0.0 | 0.70 Comm | 0.019662 | 0.019662 | 0.019662 | 0.0 | 2.45 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.09 Other | | 0.06655 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 564563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564563 -410.03251 -410.03251 -38.410801 12.844623 -32.170859 -95.906166 -410.03251 0 564600 -410.03263 -410.03263 -2.6919034 -3.4620087 -3.2450373 -1.368664 -410.03263 0 564700 -410.03263 -410.03263 1.5136322 1.9322715 1.7568582 0.85176703 -410.03263 0 564800 -410.03263 -410.03263 -0.76318315 -1.3687381 -1.1779004 0.25708902 -410.03263 0 564900 -410.03263 -410.03263 -0.35906962 -0.31342227 -0.44569949 -0.31808709 -410.03263 0 565000 -410.03263 -410.03263 0.0054196277 -0.014084338 -0.22810265 0.25844587 -410.03263 0 565100 -410.03263 -410.03263 0.00060672102 0.00051706953 0.00055319962 0.00074989391 -410.03263 0 565200 -410.03263 -410.03263 1.4535233e-07 2.0773206e-07 1.8407501e-07 4.4249926e-08 -410.03263 0 565269 -410.03263 -410.03263 -1.7470891e-07 -1.8122081e-07 -1.7270487e-07 -1.7020105e-07 -410.03263 0 Loop time of 0.908178 on 1 procs for 706 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.032514961 -410.03263356 -410.03263356 Force two-norm initial, final = 0.100722 2.73207e-10 Force max component initial, final = 0.082132 1.55187e-10 Final line search alpha, max atom move = 1 1.55187e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81417 | 0.81417 | 0.81417 | 0.0 | 89.65 Neigh | 0.0070486 | 0.0070486 | 0.0070486 | 0.0 | 0.78 Comm | 0.019118 | 0.019118 | 0.019118 | 0.0 | 2.11 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.08 Other | | 0.06699 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 565269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565269 -410.05568 -410.05568 -103.77812 5.7832576 -64.863385 -252.25423 -410.05568 0 565300 -410.05611 -410.05611 -15.016057 -54.475768 8.2276224 1.1999739 -410.05611 0 565400 -410.05613 -410.05613 0.55507225 -0.47971858 -0.019484099 2.1644194 -410.05613 0 565500 -410.05613 -410.05613 0.77094467 1.1751587 0.54649331 0.59118198 -410.05613 0 565600 -410.05613 -410.05613 0.0050236187 -0.0091972338 0.011615235 0.012652854 -410.05613 0 565700 -410.05613 -410.05613 1.2988919e-05 1.3275534e-05 1.2805009e-05 1.2886213e-05 -410.05613 0 565707 -410.05613 -410.05613 -4.1118249e-07 6.5367077e-07 6.3949227e-07 -2.5267105e-06 -410.05613 0 Loop time of 0.728749 on 1 procs for 438 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.055682286 -410.056132057 -410.056132057 Force two-norm initial, final = 0.24111 2.69895e-09 Force max component initial, final = 0.216018 2.16376e-09 Final line search alpha, max atom move = 1 2.16376e-09 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58931 | 0.58931 | 0.58931 | 0.0 | 80.87 Neigh | 0.046528 | 0.046528 | 0.046528 | 0.0 | 6.38 Comm | 0.024739 | 0.024739 | 0.024739 | 0.0 | 3.39 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.06 Other | | 0.06767 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 565707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565707 -410.08948 -410.08948 -150.25412 36.866019 -93.641843 -393.98653 -410.08948 0 565800 -410.09041 -410.09041 -0.5966356 -6.3176495 -2.6537939 7.1815366 -410.09041 0 565900 -410.09041 -410.09041 2.6519264 3.2913117 2.8318584 1.8326091 -410.09041 0 566000 -410.09041 -410.09041 -0.17622654 -0.1494327 -0.22045523 -0.1587917 -410.09041 0 566009 -410.09041 -410.09041 -0.0721592 -0.066899816 -0.073421561 -0.076156223 -410.09041 0 Loop time of 0.330447 on 1 procs for 302 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.089475713 -410.090410549 -410.090410549 Force two-norm initial, final = 0.370648 0.000125609 Force max component initial, final = 0.337359 6.52124e-05 Final line search alpha, max atom move = 1 6.52124e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26911 | 0.26911 | 0.26911 | 0.0 | 81.44 Neigh | 0.02318 | 0.02318 | 0.02318 | 0.0 | 7.01 Comm | 0.0099819 | 0.0099819 | 0.0099819 | 0.0 | 3.02 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.09 Other | | 0.02781 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 566009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566009 -410.13273 -410.13273 -173.83505 104.36594 -117.62736 -508.24373 -410.13273 0 566100 -410.13417 -410.13417 2.9507808 16.563307 -10.925664 3.2146994 -410.13417 0 566200 -410.13419 -410.13419 -0.49645458 1.1449851 -1.0439009 -1.590448 -410.13419 0 566300 -410.13419 -410.13419 -1.126711 -0.64470077 -0.26683704 -2.4685953 -410.13419 0 566400 -410.13419 -410.13419 0.046999531 0.0026432474 0.15336561 -0.015010258 -410.13419 0 566500 -410.13419 -410.13419 2.0980776e-05 3.8512389e-05 -8.4447282e-06 3.2874667e-05 -410.13419 0 566533 -410.13419 -410.13419 4.6229645e-05 4.3025415e-05 4.9200465e-05 4.6463057e-05 -410.13419 0 Loop time of 0.552808 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 = -410.132734963 -410.13419181 -410.13419181 Force two-norm initial, final = 0.480997 8.41137e-08 Force max component initial, final = 0.435137 4.2118e-08 Final line search alpha, max atom move = 1 4.2118e-08 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46375 | 0.46375 | 0.46375 | 0.0 | 83.89 Neigh | 0.026585 | 0.026585 | 0.026585 | 0.0 | 4.81 Comm | 0.015995 | 0.015995 | 0.015995 | 0.0 | 2.89 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.09 Other | | 0.04587 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 56 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566533 -410.18334 -410.18334 -181.99332 178.13652 -137.3702 -586.74627 -410.18334 0 566600 -410.1852 -410.1852 -7.3702829 8.3387223 -47.853902 17.404331 -410.1852 0 566700 -410.18523 -410.18523 -2.1807939 -1.9076399 -2.6994568 -1.9352849 -410.18523 0 566800 -410.18523 -410.18523 0.11947862 0.15832408 0.058045531 0.14206626 -410.18523 0 566900 -410.18523 -410.18523 0.024905999 0.023895803 0.025299037 0.025523157 -410.18523 0 567000 -410.18523 -410.18523 -1.6736182e-05 -1.8494754e-05 -1.2472457e-05 -1.9241335e-05 -410.18523 0 567100 -410.18523 -410.18523 2.1860499e-08 3.7672527e-08 1.0997402e-08 1.6911567e-08 -410.18523 0 567125 -410.18523 -410.18523 -6.4296374e-09 -3.7888472e-09 -8.6779146e-09 -6.8221504e-09 -410.18523 0 Loop time of 0.981296 on 1 procs for 592 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.183335705 -410.1852295 -410.1852295 Force two-norm initial, final = 0.565001 1.13821e-11 Force max component initial, final = 0.50227 7.42769e-12 Final line search alpha, max atom move = 1 7.42769e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81885 | 0.81885 | 0.81885 | 0.0 | 83.45 Neigh | 0.026204 | 0.026204 | 0.026204 | 0.0 | 2.67 Comm | 0.017942 | 0.017942 | 0.017942 | 0.0 | 1.83 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.06 Other | | 0.1176 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 567125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567125 -410.23786 -410.23786 -183.08243 229.47462 -154.27077 -624.45113 -410.23786 0 567200 -410.23997 -410.23997 -6.874224 -15.390922 1.3238495 -6.5555997 -410.23997 0 567300 -410.23998 -410.23998 -0.59213853 0.13570989 -1.2404006 -0.67172493 -410.23998 0 567400 -410.23998 -410.23998 -0.26804898 -0.55976146 -0.10661541 -0.13777005 -410.23998 0 567500 -410.23998 -410.23998 -0.0047980584 -0.13187281 -0.19321501 0.31069365 -410.23998 0 567600 -410.23998 -410.23998 0.014708046 0.0086426298 0.019408365 0.016073143 -410.23998 0 567684 -410.23998 -410.23998 -0.00030417457 -0.0010887633 0.00024468532 -6.8445691e-05 -410.23998 0 Loop time of 0.845935 on 1 procs for 559 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.237858003 -410.239981576 -410.239981576 Force two-norm initial, final = 0.611626 2.45585e-06 Force max component initial, final = 0.534459 9.31498e-07 Final line search alpha, max atom move = 1 9.31498e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72671 | 0.72671 | 0.72671 | 0.0 | 85.91 Neigh | 0.032172 | 0.032172 | 0.032172 | 0.0 | 3.80 Comm | 0.028781 | 0.028781 | 0.028781 | 0.0 | 3.40 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.07 Other | | 0.05758 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 567684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567684 -410.29141 -410.29141 -173.64905 254.83247 -166.39261 -609.38701 -410.29141 0 567700 -410.29317 -410.29317 17.192041 21.680785 20.512826 9.3825131 -410.29317 0 567800 -410.29342 -410.29342 -11.893297 -10.624273 -13.217844 -11.837775 -410.29342 0 567900 -410.29342 -410.29342 -0.25723554 0.43734422 -2.0457876 0.83673682 -410.29342 0 568000 -410.29342 -410.29342 -0.029056717 -0.011055047 0.0085431941 -0.084658299 -410.29342 0 568100 -410.29342 -410.29342 -0.019168338 -0.014399788 -0.021709089 -0.021396136 -410.29342 0 568200 -410.29342 -410.29342 -2.6412845e-05 -0.00031893304 0.00026064847 -2.0953957e-05 -410.29342 0 568300 -410.29342 -410.29342 3.3364038e-07 -2.1866034e-07 7.1009316e-07 5.0948834e-07 -410.29342 0 568400 -410.29342 -410.29342 -1.188167e-07 -1.7376137e-07 -1.4132656e-07 -4.1362166e-08 -410.29342 0 568500 -410.29342 -410.29342 3.4883138e-09 4.9975545e-09 5.4882659e-10 4.9185604e-09 -410.29342 0 568529 -410.29342 -410.29342 -6.7532497e-09 -2.608322e-08 1.2730394e-08 -6.9069235e-09 -410.29342 0 Loop time of 1.53639 on 1 procs for 845 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.291414061 -410.293419547 -410.293419547 Force two-norm initial, final = 0.607883 2.60164e-11 Force max component initial, final = 0.52148 2.23114e-11 Final line search alpha, max atom move = 1 2.23114e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.325 | 1.325 | 1.325 | 0.0 | 86.24 Neigh | 0.033032 | 0.033032 | 0.033032 | 0.0 | 2.15 Comm | 0.041403 | 0.041403 | 0.041403 | 0.0 | 2.69 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.05 Other | | 0.1359 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568529 -410.33767 -410.33767 -142.08892 262.94401 -167.56495 -521.64583 -410.33767 0 568600 -410.33911 -410.33911 8.5308685 1.5108673 18.576729 5.5050094 -410.33911 0 568700 -410.33912 -410.33912 0.59033762 -0.68286874 2.1765817 0.27729996 -410.33912 0 568800 -410.33912 -410.33912 0.4145723 0.6402405 0.11676652 0.48670989 -410.33912 0 568900 -410.33913 -410.33913 -0.52395952 -0.75644387 -0.32376835 -0.49166635 -410.33913 0 569000 -410.33913 -410.33913 -0.0055888239 -0.012120264 -0.0022667261 -0.0023794819 -410.33913 0 569100 -410.33913 -410.33913 9.7237751e-05 9.7364664e-05 8.4752688e-05 0.0001095959 -410.33913 0 569113 -410.33913 -410.33913 -7.8859727e-07 -3.6374192e-06 8.2999394e-05 -8.1727766e-05 -410.33913 0 Loop time of 0.683863 on 1 procs for 584 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.337665628 -410.339125087 -410.339125087 Force two-norm initial, final = 0.539849 1.02244e-07 Force max component initial, final = 0.446327 7.10148e-08 Final line search alpha, max atom move = 1 7.10148e-08 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56364 | 0.56364 | 0.56364 | 0.0 | 82.42 Neigh | 0.014996 | 0.014996 | 0.014996 | 0.0 | 2.19 Comm | 0.028858 | 0.028858 | 0.028858 | 0.0 | 4.22 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.08 Other | | 0.07568 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569113 -410.36918 -410.36918 -81.529348 254.71442 -152.14109 -347.16137 -410.36918 0 569200 -410.36983 -410.36983 14.546938 22.420953 -1.1082797 22.328142 -410.36983 0 569300 -410.36984 -410.36984 -0.29065552 -1.4332561 -0.60129035 1.1625798 -410.36984 0 569400 -410.36984 -410.36984 0.0083925557 0.45352267 0.42391801 -0.85226301 -410.36984 0 569500 -410.36984 -410.36984 -0.0020430698 -0.0017997772 -0.0018780528 -0.0024513795 -410.36984 0 569600 -410.36984 -410.36984 2.7497843e-10 8.6653085e-09 3.3077034e-08 -4.0917407e-08 -410.36984 0 569700 -410.36984 -410.36984 -7.9745935e-09 -1.3838553e-09 -1.2308821e-08 -1.0231104e-08 -410.36984 0 569718 -410.36984 -410.36984 -7.8711157e-10 -1.0920862e-09 -5.417724e-10 -7.2747613e-10 -410.36984 0 Loop time of 0.97252 on 1 procs for 605 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.369181053 -410.369837971 -410.369837971 Force two-norm initial, final = 0.402118 2.07083e-12 Force max component initial, final = 0.296998 9.33985e-13 Final line search alpha, max atom move = 1 9.33985e-13 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84341 | 0.84341 | 0.84341 | 0.0 | 86.72 Neigh | 0.037287 | 0.037287 | 0.037287 | 0.0 | 3.83 Comm | 0.01676 | 0.01676 | 0.01676 | 0.0 | 1.72 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.06 Other | | 0.07438 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 569718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569718 -410.37889 -410.37889 3.309287 224.53776 -121.72039 -92.889516 -410.37889 0 569800 -410.37897 -410.37897 0.89067762 -2.5906266 0.92561904 4.3370404 -410.37897 0 569900 -410.37898 -410.37898 -0.70212734 0.56355473 -2.3913129 -0.27862387 -410.37898 0 570000 -410.37898 -410.37898 -0.31889565 -0.0080539864 -1.819028 0.8703951 -410.37898 0 570100 -410.37898 -410.37898 -0.038327884 0.013235807 -0.10742859 -0.020790872 -410.37898 0 570200 -410.37898 -410.37898 -0.0047035392 -0.027940846 0.019112291 -0.0052820626 -410.37898 0 570251 -410.37898 -410.37898 0.0024807127 -0.025456344 0.029934395 0.0029640871 -410.37898 0 Loop time of 0.55903 on 1 procs for 533 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.378885838 -410.378977503 -410.378977503 Force two-norm initial, final = 0.23452 3.42778e-05 Force max component initial, final = 0.192079 2.56103e-05 Final line search alpha, max atom move = 1 2.56103e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47726 | 0.47726 | 0.47726 | 0.0 | 85.37 Neigh | 0.0079846 | 0.0079846 | 0.0079846 | 0.0 | 1.43 Comm | 0.013912 | 0.013912 | 0.013912 | 0.0 | 2.49 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.09 Other | | 0.05923 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 570251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570251 -410.36246 -410.36246 98.756401 169.01317 -83.140859 210.39689 -410.36246 0 570300 -410.36276 -410.36276 -1.4752699 -24.006179 11.755039 7.8253295 -410.36276 0 570400 -410.36277 -410.36277 1.1529185 -0.42870129 2.0324895 1.8549674 -410.36277 0 570500 -410.36277 -410.36277 0.11731105 0.195427 0.061391002 0.095115147 -410.36277 0 570600 -410.36277 -410.36277 0.10054835 0.18708473 -0.051591759 0.16615209 -410.36277 0 570700 -410.36277 -410.36277 0.0043276587 -0.0013554605 0.0068799402 0.0074584964 -410.36277 0 570800 -410.36277 -410.36277 0.00035961993 0.00034828051 0.00039391588 0.00033666341 -410.36277 0 570900 -410.36277 -410.36277 2.8399469e-06 1.0983049e-06 4.0071999e-06 3.414336e-06 -410.36277 0 571000 -410.36277 -410.36277 -2.2024732e-07 -2.719146e-07 -2.2553495e-07 -1.632924e-07 -410.36277 0 571058 -410.36277 -410.36277 1.0153e-08 1.9538271e-08 6.559051e-09 4.3616794e-09 -410.36277 0 Loop time of 0.868571 on 1 procs for 807 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.362464775 -410.362768057 -410.362768057 Force two-norm initial, final = 0.25187 1.86546e-11 Force max component initial, final = 0.179983 1.67138e-11 Final line search alpha, max atom move = 1 1.67138e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75985 | 0.75985 | 0.75985 | 0.0 | 87.48 Neigh | 0.014925 | 0.014925 | 0.014925 | 0.0 | 1.72 Comm | 0.02266 | 0.02266 | 0.02266 | 0.0 | 2.61 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.09 Other | | 0.07023 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571058 -410.32025 -410.32025 187.257 91.759317 -45.504753 515.51645 -410.32025 0 571100 -410.32161 -410.32161 10.737848 9.2270687 16.664772 6.3217027 -410.32161 0 571200 -410.32167 -410.32167 -1.1927377 -1.7132755 -0.18158057 -1.6833571 -410.32167 0 571300 -410.32167 -410.32167 -1.3095614 -0.40550085 -0.94984385 -2.5733395 -410.32167 0 571400 -410.32167 -410.32167 -0.30290752 0.41819394 -0.63401355 -0.69290296 -410.32167 0 571500 -410.32167 -410.32167 -0.036195064 -0.24219317 0.19434901 -0.060741037 -410.32167 0 571600 -410.32167 -410.32167 -0.032112964 0.16350051 -0.12148544 -0.13835396 -410.32167 0 571663 -410.32167 -410.32167 0.0074126024 0.025327936 -0.0065561325 0.0034660038 -410.32167 0 Loop time of 0.67366 on 1 procs for 605 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.320247533 -410.321668767 -410.321668767 Force two-norm initial, final = 0.475983 6.19488e-05 Force max component initial, final = 0.441028 2.1672e-05 Final line search alpha, max atom move = 1 2.1672e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55847 | 0.55847 | 0.55847 | 0.0 | 82.90 Neigh | 0.020108 | 0.020108 | 0.020108 | 0.0 | 2.98 Comm | 0.026834 | 0.026834 | 0.026834 | 0.0 | 3.98 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.09 Other | | 0.06755 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 571663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571663 -410.25702 -410.25702 252.0394 0.83857774 -16.637169 771.9168 -410.25702 0 571700 -410.25991 -410.25991 3.0561337 117.37141 -28.981758 -79.221252 -410.25991 0 571800 -410.26001 -410.26001 -6.3540923 3.1787002 -14.711548 -7.5294291 -410.26001 0 571900 -410.26001 -410.26001 -0.053947356 0.56016509 -0.27907298 -0.44293418 -410.26001 0 572000 -410.26001 -410.26001 0.012391691 -0.11106583 0.12218548 0.026055425 -410.26001 0 572100 -410.26001 -410.26001 0.0044560414 0.0096722383 0.0073290935 -0.0036332075 -410.26001 0 572200 -410.26001 -410.26001 7.0507553e-07 -2.6873503e-07 4.8379943e-06 -2.4540327e-06 -410.26001 0 572276 -410.26001 -410.26001 7.9600811e-08 7.8906466e-08 8.5457494e-08 7.4438473e-08 -410.26001 0 Loop time of 0.995381 on 1 procs for 613 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.257021879 -410.260012135 -410.260012135 Force two-norm initial, final = 0.699201 1.54321e-10 Force max component initial, final = 0.660475 7.31356e-11 Final line search alpha, max atom move = 1 7.31356e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84729 | 0.84729 | 0.84729 | 0.0 | 85.12 Neigh | 0.03906 | 0.03906 | 0.03906 | 0.0 | 3.92 Comm | 0.031328 | 0.031328 | 0.031328 | 0.0 | 3.15 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.06 Other | | 0.07698 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 572276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572276 -410.17977 -410.17977 283.42465 -94.519686 -1.1313704 945.92501 -410.17977 0 572300 -410.18386 -410.18386 65.800336 -19.152335 21.942413 194.61093 -410.18386 0 572400 -410.1841 -410.1841 -15.976193 -25.723512 -11.180059 -11.025009 -410.1841 0 572500 -410.1841 -410.1841 1.001535 0.91247993 2.6320738 -0.53994869 -410.1841 0 572600 -410.1841 -410.1841 -0.26914274 -0.21284278 -0.30155361 -0.29303184 -410.1841 0 572700 -410.1841 -410.1841 -0.0060143614 -0.029058944 0.0047196151 0.0062962449 -410.1841 0 572793 -410.1841 -410.1841 0.00032500832 0.00036658023 -7.5369285e-05 0.00068381401 -410.1841 0 Loop time of 0.648152 on 1 procs for 517 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.179765838 -410.184097531 -410.184097531 Force two-norm initial, final = 0.860112 6.72789e-07 Force max component initial, final = 0.809518 5.85092e-07 Final line search alpha, max atom move = 1 5.85092e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57304 | 0.57304 | 0.57304 | 0.0 | 88.41 Neigh | 0.016385 | 0.016385 | 0.016385 | 0.0 | 2.53 Comm | 0.014827 | 0.014827 | 0.014827 | 0.0 | 2.29 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.08 Other | | 0.04328 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572793 -410.09526 -410.09526 289.29728 -176.30952 4.3798971 1039.8214 -410.09526 0 572800 -410.09907 -410.09907 -22.355905 -98.973835 -22.480075 54.386193 -410.09907 0 572900 -410.10033 -410.10033 24.167626 18.828236 7.1475623 46.527081 -410.10033 0 573000 -410.10033 -410.10033 -2.7049173 -3.5240647 -4.4448987 -0.14578865 -410.10033 0 573100 -410.10034 -410.10034 -1.3559298 -3.4015066 -1.8419079 1.175625 -410.10034 0 573200 -410.10034 -410.10034 0.44696705 0.11632398 1.0465026 0.17807455 -410.10034 0 573300 -410.10034 -410.10034 -0.00030646696 0.00054844983 -0.0001033378 -0.0013645129 -410.10034 0 573400 -410.10034 -410.10034 1.9084556e-05 6.2595135e-05 -0.00015431372 0.00014897225 -410.10034 0 573500 -410.10034 -410.10034 8.643436e-08 4.3316487e-07 -2.9944357e-07 1.2558177e-07 -410.10034 0 573600 -410.10034 -410.10034 2.604606e-08 3.7028284e-08 -3.8071841e-09 4.4917079e-08 -410.10034 0 573618 -410.10034 -410.10034 -1.0458342e-08 -9.6080071e-09 -1.1795017e-08 -9.9720023e-09 -410.10034 0 Loop time of 1.20899 on 1 procs for 825 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.095258939 -410.100335497 -410.100335497 Force two-norm initial, final = 0.952867 1.76445e-11 Force max component initial, final = 0.890067 1.00983e-11 Final line search alpha, max atom move = 1 1.00983e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0176 | 1.0176 | 1.0176 | 0.0 | 84.17 Neigh | 0.057971 | 0.057971 | 0.057971 | 0.0 | 4.79 Comm | 0.025217 | 0.025217 | 0.025217 | 0.0 | 2.09 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.07 Other | | 0.1072 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 573618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573618 -410.00935 -410.00935 289.71112 -218.56208 10.417379 1077.2781 -410.00935 0 573700 -410.01456 -410.01456 7.0364781 7.5467541 10.372022 3.1906578 -410.01456 0 573800 -410.01461 -410.01461 0.91795212 1.2800451 0.48060498 0.99320633 -410.01461 0 573900 -410.01461 -410.01461 2.6175499 3.8107703 1.7905072 2.2513723 -410.01461 0 574000 -410.01461 -410.01461 1.0539382 0.51801744 2.2531608 0.39063647 -410.01461 0 574100 -410.01461 -410.01461 0.4609201 0.41256984 0.65657021 0.31362023 -410.01461 0 574200 -410.01461 -410.01461 0.031451637 -0.010289272 -0.012929445 0.11757363 -410.01461 0 574300 -410.01461 -410.01461 0.036306151 0.055709374 0.13167751 -0.07846843 -410.01461 0 574400 -410.01461 -410.01461 0.031557022 0.025867479 0.02277219 0.046031397 -410.01461 0 574424 -410.01461 -410.01461 -0.0009444519 0.0011611143 -0.0039795025 -1.4967442e-05 -410.01461 0 Loop time of 1.19771 on 1 procs for 806 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.0093503 -410.014606654 -410.014606654 Force two-norm initial, final = 0.991062 4.64087e-06 Force max component initial, final = 0.922338 3.40783e-06 Final line search alpha, max atom move = 1 3.40783e-06 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0227 | 1.0227 | 1.0227 | 0.0 | 85.39 Neigh | 0.029166 | 0.029166 | 0.029166 | 0.0 | 2.44 Comm | 0.036336 | 0.036336 | 0.036336 | 0.0 | 3.03 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.07 Other | | 0.1085 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 574424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574424 -409.98275 -409.98275 130.03978 46.97239 -88.232891 431.37984 -409.98275 0 574500 -409.98347 -409.98347 2.8668983 -7.6615961 7.9362537 8.3260373 -409.98347 0 574600 -409.98349 -409.98349 -1.5166407 0.37979132 -2.6185392 -2.3111742 -409.98349 0 574700 -409.98349 -409.98349 -1.2246914 0.28249052 -1.6447245 -2.3118402 -409.98349 0 574800 -409.98349 -409.98349 -0.010355422 0.94891402 -0.47464068 -0.50533961 -409.98349 0 574900 -409.98349 -409.98349 0.0035373677 0.0044748334 0.0046402081 0.0014970616 -409.98349 0 575000 -409.98349 -409.98349 2.2194212e-05 9.9878669e-06 0.00012480671 -6.8211938e-05 -409.98349 0 575100 -409.98349 -409.98349 1.4002633e-06 2.0130246e-06 1.3568624e-06 8.3090298e-07 -409.98349 0 575200 -409.98349 -409.98349 6.1875869e-09 4.0455031e-09 -4.3646513e-09 1.8881909e-08 -409.98349 0 575215 -409.98349 -409.98349 -4.1533845e-09 -1.4102064e-09 -2.659859e-08 1.5548643e-08 -409.98349 0 Loop time of 1.02502 on 1 procs for 791 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.982752229 -409.98348825 -409.98348825 Force two-norm initial, final = 0.394447 2.77321e-11 Force max component initial, final = 0.369424 2.27826e-11 Final line search alpha, max atom move = 1 2.27826e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87978 | 0.87978 | 0.87978 | 0.0 | 85.83 Neigh | 0.027822 | 0.027822 | 0.027822 | 0.0 | 2.71 Comm | 0.022999 | 0.022999 | 0.022999 | 0.0 | 2.24 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.07 Other | | 0.09351 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 575215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575215 -409.89426 -409.89426 311.22604 -196.45862 16.023834 1114.1129 -409.89426 0 575300 -409.89953 -409.89953 3.085342 5.0503409 3.6944441 0.51124097 -409.89953 0 575400 -409.89958 -409.89958 -0.76586527 -1.2456815 -1.6160124 0.56409814 -409.89958 0 575500 -409.89958 -409.89958 -0.023281222 0.75458366 -0.24676743 -0.57765989 -409.89958 0 575600 -409.89958 -409.89958 0.10695843 0.099355737 0.14045896 0.081060576 -409.89958 0 575700 -409.89958 -409.89958 -0.011711944 -0.012479196 -0.011608297 -0.011048338 -409.89958 0 575800 -409.89958 -409.89958 -3.1033222e-06 0.00012197951 -3.8633936e-05 -9.2655545e-05 -409.89958 0 575900 -409.89958 -409.89958 2.5125121e-06 8.6912725e-06 -8.2157776e-06 7.0620415e-06 -409.89958 0 576000 -409.89958 -409.89958 -2.0087358e-09 4.7508835e-09 -1.4006232e-09 -9.3764678e-09 -409.89958 0 576006 -409.89958 -409.89958 -1.8763615e-08 -2.5740235e-08 -2.3031598e-08 -7.5190103e-09 -409.89958 0 Loop time of 0.805024 on 1 procs for 791 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 = -409.894256564 -409.899580715 -409.899580715 Force two-norm initial, final = 1.01728 3.1532e-11 Force max component initial, final = 0.954204 2.20563e-11 Final line search alpha, max atom move = 1 2.20563e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6829 | 0.6829 | 0.6829 | 0.0 | 84.83 Neigh | 0.030427 | 0.030427 | 0.030427 | 0.0 | 3.78 Comm | 0.02312 | 0.02312 | 0.02312 | 0.0 | 2.87 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.09 Other | | 0.0677 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 576006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576006 -409.81999 -409.81999 304.06911 -160.66258 26.460533 1046.4094 -409.81999 0 576100 -409.82452 -409.82452 8.7441484 34.381772 -3.7171166 -4.4322103 -409.82452 0 576200 -409.82453 -409.82453 -2.7465402 -1.9232865 -3.6797762 -2.636558 -409.82453 0 576300 -409.82453 -409.82453 -0.9129314 -1.0426017 -1.0884026 -0.6077899 -409.82453 0 576400 -409.82453 -409.82453 0.14736815 0.60670614 0.20803176 -0.37263345 -409.82453 0 576500 -409.82453 -409.82453 0.0033620894 0.0034635363 0.0038085368 0.0028141951 -409.82453 0 576600 -409.82453 -409.82453 0.00026209359 -0.00053645204 -0.00060786724 0.0019306 -409.82453 0 576700 -409.82453 -409.82453 0.00065334744 0.0005490646 0.00054781141 0.0008631663 -409.82453 0 576800 -409.82453 -409.82453 2.7083177e-09 -1.1864703e-08 -3.5884298e-09 2.3578086e-08 -409.82453 0 576858 -409.82453 -409.82453 1.2916429e-08 1.4658839e-08 8.5261774e-09 1.5564271e-08 -409.82453 0 Loop time of 0.828658 on 1 procs for 852 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 = -409.819988944 -409.824531743 -409.824531743 Force two-norm initial, final = 0.950208 2.09333e-11 Force max component initial, final = 0.896459 1.3332e-11 Final line search alpha, max atom move = 1 1.3332e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70981 | 0.70981 | 0.70981 | 0.0 | 85.66 Neigh | 0.023095 | 0.023095 | 0.023095 | 0.0 | 2.79 Comm | 0.023776 | 0.023776 | 0.023776 | 0.0 | 2.87 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.09 Other | | 0.07108 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 51 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576858 -409.75737 -409.75737 279.35884 -118.3893 27.043545 929.42228 -409.75737 0 576900 -409.76072 -409.76072 -129.3309 -170.19155 -132.98106 -84.820091 -409.76072 0 577000 -409.76087 -409.76087 0.69205703 0.6160252 0.67347531 0.7866706 -409.76087 0 577100 -409.76087 -409.76087 -0.054330527 -0.28351194 -0.059489448 0.18000981 -409.76087 0 577200 -409.76087 -409.76087 0.0044532392 -0.027493334 0.017257379 0.023595672 -409.76087 0 577300 -409.76087 -409.76087 -0.009043149 -0.0098354594 -0.0076284536 -0.0096655338 -409.76087 0 577400 -409.76087 -409.76087 -2.5822362e-05 -2.8982094e-05 -3.2820555e-05 -1.5664436e-05 -409.76087 0 577500 -409.76087 -409.76087 -1.0012238e-08 -1.2965216e-08 -3.4670106e-08 1.7598608e-08 -409.76087 0 577532 -409.76087 -409.76087 -1.5902077e-08 -3.9531579e-09 -1.9712018e-08 -2.4041055e-08 -409.76087 0 Loop time of 0.744806 on 1 procs for 674 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.757365327 -409.760871513 -409.760871513 Force two-norm initial, final = 0.839848 3.46972e-11 Force max component initial, final = 0.796453 2.05993e-11 Final line search alpha, max atom move = 1 2.05993e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61787 | 0.61787 | 0.61787 | 0.0 | 82.96 Neigh | 0.040468 | 0.040468 | 0.040468 | 0.0 | 5.43 Comm | 0.02017 | 0.02017 | 0.02017 | 0.0 | 2.71 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.08 Other | | 0.06555 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 577532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577532 -409.70687 -409.70687 233.35148 -88.087279 14.215609 773.92611 -409.70687 0 577600 -409.70925 -409.70925 -7.6004481 -11.039512 -7.1667839 -4.5950483 -409.70925 0 577700 -409.70927 -409.70927 -3.9162823 -6.0345779 0.84478975 -6.5590588 -409.70927 0 577800 -409.70927 -409.70927 -0.41425262 -0.23138027 -1.6275441 0.61616651 -409.70927 0 577900 -409.70927 -409.70927 0.075427773 0.75497487 -0.26867771 -0.26001384 -409.70927 0 577996 -409.70927 -409.70927 0.026994444 0.028153996 0.03969529 0.013134047 -409.70927 0 Loop time of 0.51321 on 1 procs for 464 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 = -409.706865465 -409.70926792 -409.70926792 Force two-norm initial, final = 0.697394 4.34557e-05 Force max component initial, final = 0.663372 3.40323e-05 Final line search alpha, max atom move = 1 3.40323e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41866 | 0.41866 | 0.41866 | 0.0 | 81.58 Neigh | 0.035631 | 0.035631 | 0.035631 | 0.0 | 6.94 Comm | 0.015947 | 0.015947 | 0.015947 | 0.0 | 3.11 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.10 Other | | 0.0424 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4225 ave 4225 max 4225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 577996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577996 -409.66787 -409.66787 179.3981 -62.622898 -1.1733083 601.99051 -409.66787 0 578000 -409.66846 -409.66846 -408.80906 -616.11381 -828.94156 218.62821 -409.66846 0 578100 -409.6693 -409.6693 1.9199448 3.9875634 -3.2694441 5.0417151 -409.6693 0 578200 -409.66931 -409.66931 2.9256193 8.2528243 -0.70435565 1.2283894 -409.66931 0 578300 -409.66931 -409.66931 0.03557309 0.10268842 0.14057966 -0.13654882 -409.66931 0 578400 -409.66931 -409.66931 0.013852965 0.022303936 0.018162596 0.0010923634 -409.66931 0 578500 -409.66931 -409.66931 0.0016725007 0.0061401967 -0.0010517895 -7.0905104e-05 -409.66931 0 578600 -409.66931 -409.66931 5.3544586e-06 1.2634334e-06 2.0305994e-05 -5.5060516e-06 -409.66931 0 578700 -409.66931 -409.66931 -2.0553885e-07 -1.6779039e-06 1.6321863e-06 -5.7089893e-07 -409.66931 0 578800 -409.66931 -409.66931 -1.2899374e-08 -4.2035941e-08 3.5874553e-09 -2.4963606e-10 -409.66931 0 578819 -409.66931 -409.66931 8.1980767e-09 1.1149181e-09 1.5605487e-08 7.8738252e-09 -409.66931 0 Loop time of 0.825383 on 1 procs for 823 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.667870805 -409.669313815 -409.669313815 Force two-norm initial, final = 0.54139 1.58786e-11 Force max component initial, final = 0.516108 1.33816e-11 Final line search alpha, max atom move = 1 1.33816e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70466 | 0.70466 | 0.70466 | 0.0 | 85.37 Neigh | 0.026088 | 0.026088 | 0.026088 | 0.0 | 3.16 Comm | 0.023341 | 0.023341 | 0.023341 | 0.0 | 2.83 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.10 Other | | 0.07031 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 578819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578819 -409.64015 -409.64015 127.99241 -34.143093 -8.620241 426.74057 -409.64015 0 578900 -409.64087 -409.64087 -0.62828934 -0.30421028 -0.23335136 -1.3473064 -409.64087 0 579000 -409.64087 -409.64087 1.0148319 0.83502613 1.2065209 1.0029485 -409.64087 0 579100 -409.64087 -409.64087 0.007316216 -0.022923449 0.0133061 0.031565998 -409.64087 0 579200 -409.64087 -409.64087 0.00056518796 0.0006679361 0.00065302495 0.00037460284 -409.64087 0 579300 -409.64087 -409.64087 6.2544011e-07 1.3546035e-05 9.8925806e-06 -2.1562295e-05 -409.64087 0 579400 -409.64087 -409.64087 -2.2758576e-10 -1.6354457e-09 2.0182979e-09 -1.0656095e-09 -409.64087 0 579401 -409.64087 -409.64087 2.3973865e-08 1.9412897e-08 1.7446497e-08 3.5062201e-08 -409.64087 0 Loop time of 0.674162 on 1 procs for 582 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.640149709 -409.640870449 -409.640870449 Force two-norm initial, final = 0.382729 3.77982e-11 Force max component initial, final = 0.365922 3.00638e-11 Final line search alpha, max atom move = 1 3.00638e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53967 | 0.53967 | 0.53967 | 0.0 | 80.05 Neigh | 0.058471 | 0.058471 | 0.058471 | 0.0 | 8.67 Comm | 0.017019 | 0.017019 | 0.017019 | 0.0 | 2.52 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.08 Other | | 0.05833 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 579401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579401 -409.62441 -409.62441 77.484594 -9.3587269 -8.6375442 250.45005 -409.62441 0 579500 -409.62465 -409.62465 -1.9257854 -2.2506944 -3.271304 -0.25535792 -409.62465 0 579600 -409.62465 -409.62465 0.15666643 0.16330882 0.18179147 0.124899 -409.62465 0 579700 -409.62465 -409.62465 -0.2610461 -0.30870521 -0.24482882 -0.22960426 -409.62465 0 579800 -409.62465 -409.62465 -0.0020257567 -0.002265102 8.1861585e-05 -0.0038940296 -409.62465 0 579847 -409.62465 -409.62465 -3.560794e-05 -1.7700289e-05 -5.0395377e-05 -3.8728154e-05 -409.62465 0 Loop time of 0.545743 on 1 procs for 446 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.624406594 -409.624652174 -409.624652174 Force two-norm initial, final = 0.22383 1.01999e-07 Force max component initial, final = 0.214782 4.32221e-08 Final line search alpha, max atom move = 1 4.32221e-08 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46562 | 0.46562 | 0.46562 | 0.0 | 85.32 Neigh | 0.016105 | 0.016105 | 0.016105 | 0.0 | 2.95 Comm | 0.012859 | 0.012859 | 0.012859 | 0.0 | 2.36 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.08 Other | | 0.05067 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 579847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579847 -409.6216 -409.6216 27.422552 12.955403 -5.7327363 75.04499 -409.6216 0 579900 -409.62163 -409.62163 0.15142565 -0.24532197 -1.1529825 1.8525814 -409.62163 0 580000 -409.62163 -409.62163 0.17359514 0.2841742 -0.52966614 0.76627736 -409.62163 0 580100 -409.62163 -409.62163 -0.061990521 -0.22954633 -0.39749322 0.44106799 -409.62163 0 580200 -409.62163 -409.62163 -0.0077393572 0.27547592 -0.26474673 -0.033947264 -409.62163 0 580300 -409.62163 -409.62163 0.0030902361 0.002027929 0.0029700066 0.0042727727 -409.62163 0 580400 -409.62163 -409.62163 2.7298054e-06 -6.0449636e-05 -4.1315579e-05 0.00010995463 -409.62163 0 580500 -409.62163 -409.62163 -1.602935e-06 3.6690511e-06 -1.6987603e-05 8.5097466e-06 -409.62163 0 580600 -409.62163 -409.62163 4.2142285e-10 4.4623703e-08 6.1898221e-08 -1.0525766e-07 -409.62163 0 580680 -409.62163 -409.62163 -4.4541234e-09 -9.7761864e-09 -3.6212479e-09 3.506396e-11 -409.62163 0 Loop time of 1.19786 on 1 procs for 833 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.621604836 -409.621630543 -409.621630543 Force two-norm initial, final = 0.068252 1.04858e-11 Force max component initial, final = 0.064362 8.38464e-12 Final line search alpha, max atom move = 1 8.38464e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0305 | 1.0305 | 1.0305 | 0.0 | 86.02 Neigh | 0.03301 | 0.03301 | 0.03301 | 0.0 | 2.76 Comm | 0.03779 | 0.03779 | 0.03779 | 0.0 | 3.15 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.06 Other | | 0.09572 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580680 -409.63183 -409.63183 -22.604448 32.181659 -1.9884399 -98.006565 -409.63183 0 580700 -409.63189 -409.63189 0.19634076 0.3119929 -9.9047986 10.181828 -409.63189 0 580800 -409.6319 -409.6319 2.2915207 3.5030875 2.4334459 0.9380288 -409.6319 0 580900 -409.6319 -409.6319 0.79465856 0.36464178 0.8072487 1.2120852 -409.6319 0 581000 -409.6319 -409.6319 0.17314978 0.52426936 0.25983733 -0.26465736 -409.6319 0 581100 -409.6319 -409.6319 -0.0010900808 -0.00096794029 -0.00096499323 -0.0013373087 -409.6319 0 581200 -409.6319 -409.6319 -6.4215708e-06 -1.4127839e-05 2.6013854e-06 -7.738259e-06 -409.6319 0 581282 -409.6319 -409.6319 -1.222809e-08 -1.4363984e-08 -1.3052144e-08 -9.2681418e-09 -409.6319 0 Loop time of 0.583277 on 1 procs for 602 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.631833531 -409.631897044 -409.631897044 Force two-norm initial, final = 0.0947285 2.05621e-11 Force max component initial, final = 0.0840569 1.2319e-11 Final line search alpha, max atom move = 1 1.2319e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50804 | 0.50804 | 0.50804 | 0.0 | 87.10 Neigh | 0.0082533 | 0.0082533 | 0.0082533 | 0.0 | 1.41 Comm | 0.016542 | 0.016542 | 0.016542 | 0.0 | 2.84 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.10 Other | | 0.04979 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4246 ave 4246 max 4246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581282 -409.654 -409.654 -74.995911 44.665702 1.2811759 -270.93461 -409.654 0 581300 -409.65432 -409.65432 10.538297 13.927744 7.89665 9.7904979 -409.65432 0 581400 -409.65436 -409.65436 2.1980142 1.5589837 0.65773858 4.3773205 -409.65436 0 581500 -409.65436 -409.65436 0.50273138 1.3661354 0.30277879 -0.16072001 -409.65436 0 581600 -409.65436 -409.65436 0.94211188 1.2006715 0.69946911 0.926195 -409.65436 0 581700 -409.65436 -409.65436 0.39176174 -0.029985501 0.40105409 0.80421663 -409.65436 0 581800 -409.65436 -409.65436 -0.003449027 -0.0072817013 0.0073198745 -0.010385254 -409.65436 0 581888 -409.65436 -409.65436 -0.0010280145 -0.00080354405 -0.0013361403 -0.00094435902 -409.65436 0 Loop time of 0.882657 on 1 procs for 606 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.654002838 -409.654356355 -409.654356355 Force two-norm initial, final = 0.247732 1.5919e-06 Force max component initial, final = 0.232366 1.14585e-06 Final line search alpha, max atom move = 1 1.14585e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74888 | 0.74888 | 0.74888 | 0.0 | 84.84 Neigh | 0.014259 | 0.014259 | 0.014259 | 0.0 | 1.62 Comm | 0.033822 | 0.033822 | 0.033822 | 0.0 | 3.83 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.07 Other | | 0.08498 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581888 -409.6869 -409.6869 -129.2461 59.00028 0.39748859 -447.13608 -409.6869 0 581900 -409.68766 -409.68766 -22.420722 -9.859172 -47.286414 -10.116581 -409.68766 0 582000 -409.6878 -409.6878 -2.7837818 1.959299 -6.2581549 -4.0524895 -409.6878 0 582100 -409.6878 -409.6878 -1.1772296 -0.17551117 -2.7479595 -0.60821813 -409.6878 0 582200 -409.6878 -409.6878 -0.75581424 -0.66161533 -1.5147962 -0.091031139 -409.6878 0 582300 -409.6878 -409.6878 -0.053665705 -0.05566725 -0.0575837 -0.047746164 -409.6878 0 582400 -409.6878 -409.6878 -2.7970938e-05 1.1602022e-05 1.9970108e-05 -0.00011548494 -409.6878 0 582500 -409.6878 -409.6878 3.4495492e-06 5.0803029e-06 1.9404502e-06 3.3278945e-06 -409.6878 0 582600 -409.6878 -409.6878 2.7933995e-08 9.9455289e-08 1.0888902e-07 -1.2454232e-07 -409.6878 0 582700 -409.6878 -409.6878 1.2636441e-08 3.2823148e-08 9.9811299e-09 -4.8949552e-09 -409.6878 0 582712 -409.6878 -409.6878 -1.83148e-09 -2.3025558e-09 -2.1456474e-09 -1.0462367e-09 -409.6878 0 Loop time of 1.55097 on 1 procs for 824 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.686901737 -409.68779986 -409.68779986 Force two-norm initial, final = 0.404817 4.12528e-12 Force max component initial, final = 0.383456 1.97429e-12 Final line search alpha, max atom move = 1 1.97429e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2724 | 1.2724 | 1.2724 | 0.0 | 82.04 Neigh | 0.039216 | 0.039216 | 0.039216 | 0.0 | 2.53 Comm | 0.051218 | 0.051218 | 0.051218 | 0.0 | 3.30 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.06 Other | | 0.187 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 582712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582712 -409.73036 -409.73036 -189.1819 72.330032 -9.2573575 -630.61839 -409.73036 0 582800 -409.73208 -409.73208 -2.716501 3.1268267 -14.513902 3.2375724 -409.73208 0 582900 -409.73209 -409.73209 0.067914087 -0.24881284 0.95461626 -0.50206116 -409.73209 0 583000 -409.73209 -409.73209 0.58500327 0.53744852 0.23674984 0.98081145 -409.73209 0 583100 -409.73209 -409.73209 -1.1031671 -0.83976836 -0.63780792 -1.8319251 -409.73209 0 583200 -409.73209 -409.73209 -0.023991609 0.0021967947 -0.039348804 -0.034822818 -409.73209 0 583300 -409.73209 -409.73209 0.0032223444 -0.011589964 0.037641378 -0.01638438 -409.73209 0 583387 -409.73209 -409.73209 -0.00061764391 -0.00032203962 -0.0020233912 0.00049249914 -409.73209 0 Loop time of 1.06166 on 1 procs for 675 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.730363017 -409.732090108 -409.732090108 Force two-norm initial, final = 0.567849 3.15633e-06 Force max component initial, final = 0.54074 1.73468e-06 Final line search alpha, max atom move = 1 1.73468e-06 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92538 | 0.92538 | 0.92538 | 0.0 | 87.16 Neigh | 0.020464 | 0.020464 | 0.020464 | 0.0 | 1.93 Comm | 0.021082 | 0.021082 | 0.021082 | 0.0 | 1.99 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.07 Other | | 0.09388 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 45 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 : 583387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583387 -409.78539 -409.78539 -252.68831 80.151452 -25.315076 -812.90131 -409.78539 0 583400 -409.78774 -409.78774 5.7267111 -172.36154 126.12647 63.4152 -409.78774 0 583500 -409.78821 -409.78821 -3.9738129 -6.587331 -1.6826666 -3.6514413 -409.78821 0 583600 -409.78822 -409.78822 0.2961922 0.074436476 1.2975436 -0.48340349 -409.78822 0 583700 -409.78822 -409.78822 -0.089648154 0.23665738 0.17883012 -0.68443196 -409.78822 0 583800 -409.78822 -409.78822 -1.5729114e-05 -3.9241111e-05 4.2764799e-05 -5.0711031e-05 -409.78822 0 583900 -409.78822 -409.78822 1.034718e-07 1.2561688e-07 3.5612119e-08 1.4918642e-07 -409.78822 0 584000 -409.78822 -409.78822 -3.5996795e-09 -6.3300338e-10 -1.02602e-08 9.4165223e-11 -409.78822 0 584030 -409.78822 -409.78822 -7.2159929e-09 3.8555808e-09 -1.043391e-08 -1.506965e-08 -409.78822 0 Loop time of 0.965719 on 1 procs for 643 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.785390957 -409.788222971 -409.788222971 Force two-norm initial, final = 0.729497 1.69104e-11 Force max component initial, final = 0.696915 1.29207e-11 Final line search alpha, max atom move = 1 1.29207e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77317 | 0.77317 | 0.77317 | 0.0 | 80.06 Neigh | 0.081286 | 0.081286 | 0.081286 | 0.0 | 8.42 Comm | 0.049717 | 0.049717 | 0.049717 | 0.0 | 5.15 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.07 Other | | 0.06072 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584030 -409.85299 -409.85299 -300.28797 98.813734 -34.85917 -964.81849 -409.85299 0 584100 -409.85697 -409.85697 30.526193 -16.775335 87.859399 20.494516 -409.85697 0 584200 -409.85701 -409.85701 -0.61199803 -12.99125 2.6401134 8.5151422 -409.85701 0 584300 -409.85701 -409.85701 1.2752788 0.44844289 2.4766785 0.90071488 -409.85701 0 584400 -409.85701 -409.85701 0.016400709 0.0089764754 0.028345672 0.011879981 -409.85701 0 584500 -409.85701 -409.85701 -0.00015730894 0.00093400719 -3.9936334e-05 -0.0013659977 -409.85701 0 584600 -409.85701 -409.85701 -6.901641e-05 -7.698693e-05 -6.8544388e-05 -6.1517913e-05 -409.85701 0 584700 -409.85701 -409.85701 -8.7937978e-08 -1.4072099e-07 -1.2614495e-07 3.0520076e-09 -409.85701 0 584800 -409.85701 -409.85701 -3.6587815e-09 -3.2961843e-09 -6.422609e-09 -1.2575512e-09 -409.85701 0 584814 -409.85701 -409.85701 4.9760383e-09 3.6936612e-09 6.5714594e-09 4.6629945e-09 -409.85701 0 Loop time of 0.942762 on 1 procs for 784 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.852990297 -409.857006949 -409.857006949 Force two-norm initial, final = 0.865832 8.37955e-12 Force max component initial, final = 0.826953 5.63085e-12 Final line search alpha, max atom move = 1 5.63085e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80515 | 0.80515 | 0.80515 | 0.0 | 85.40 Neigh | 0.036474 | 0.036474 | 0.036474 | 0.0 | 3.87 Comm | 0.025078 | 0.025078 | 0.025078 | 0.0 | 2.66 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.08 Other | | 0.07509 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584814 -409.9325 -409.9325 -320.55213 130.70344 -30.821762 -1061.5381 -409.9325 0 584900 -409.93743 -409.93743 8.3542725 13.454968 0.06359755 11.544252 -409.93743 0 585000 -409.93749 -409.93749 -2.0980456 -1.0058168 -2.8864598 -2.4018601 -409.93749 0 585100 -409.93749 -409.93749 0.77014118 0.44684123 0.08024624 1.7833361 -409.93749 0 585200 -409.93749 -409.93749 -0.73534557 -0.91975745 0.11175063 -1.3980299 -409.93749 0 585300 -409.93749 -409.93749 -0.00042508771 0.0050571288 -0.0038914993 -0.0024408926 -409.93749 0 585400 -409.93749 -409.93749 -9.096003e-05 -8.4674014e-05 -0.00016312991 -2.5076167e-05 -409.93749 0 585500 -409.93749 -409.93749 -4.8314489e-08 -5.3347565e-08 -5.6563116e-07 4.7403526e-07 -409.93749 0 585600 -409.93749 -409.93749 -1.0339676e-08 1.802453e-08 -4.4041211e-08 -5.0023455e-09 -409.93749 0 585615 -409.93749 -409.93749 -1.2185082e-08 -5.1377577e-09 1.5883297e-08 -4.7300784e-08 -409.93749 0 Loop time of 1.12021 on 1 procs for 801 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.932497593 -409.937493826 -409.937493826 Force two-norm initial, final = 0.955571 4.30727e-11 Force max component initial, final = 0.909589 4.05368e-11 Final line search alpha, max atom move = 1 4.05368e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94416 | 0.94416 | 0.94416 | 0.0 | 84.28 Neigh | 0.050586 | 0.050586 | 0.050586 | 0.0 | 4.52 Comm | 0.045094 | 0.045094 | 0.045094 | 0.0 | 4.03 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.08 Other | | 0.07934 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585615 -410.02102 -410.02102 -322.16545 155.15767 -20.442156 -1101.2118 -410.02102 0 585700 -410.02662 -410.02662 -0.25032149 -0.0031908657 13.820934 -14.568708 -410.02662 0 585800 -410.02663 -410.02663 -3.5185752 -4.4812865 -1.9834753 -4.0909639 -410.02663 0 585900 -410.02663 -410.02663 -1.4122737 -0.17407458 -2.6978018 -1.3649448 -410.02663 0 586000 -410.02663 -410.02663 0.071030669 -0.016109652 -0.033606523 0.26280818 -410.02663 0 586100 -410.02663 -410.02663 0.0004008544 -0.00073854138 -0.0024450375 0.004386142 -410.02663 0 586200 -410.02663 -410.02663 0.00046059906 0.00065455454 0.0035587271 -0.0028314844 -410.02663 0 586300 -410.02663 -410.02663 -4.0453059e-05 -7.5560835e-05 -0.00023410837 0.00018831003 -410.02663 0 586390 -410.02663 -410.02663 -3.1048419e-09 2.5682299e-08 4.3009772e-08 -7.8006597e-08 -410.02663 0 Loop time of 1.32315 on 1 procs for 775 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.021022255 -410.02663418 -410.02663418 Force two-norm initial, final = 0.99546 8.49312e-11 Force max component initial, final = 0.943297 6.68338e-11 Final line search alpha, max atom move = 1 6.68338e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1179 | 1.1179 | 1.1179 | 0.0 | 84.49 Neigh | 0.099265 | 0.099265 | 0.099265 | 0.0 | 7.50 Comm | 0.024626 | 0.024626 | 0.024626 | 0.0 | 1.86 Output | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.03 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.06 Other | | 0.08015 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586390 -410.11409 -410.11409 -321.27871 145.35247 -14.935922 -1094.2527 -410.11409 0 586400 -410.11881 -410.11881 -34.227723 177.21208 253.39218 -533.28743 -410.11881 0 586500 -410.1199 -410.1199 -3.2024924 8.3108269 -11.391168 -6.5271364 -410.1199 0 586600 -410.11991 -410.11991 -1.1479099 0.14091007 -2.4491995 -1.1354403 -410.11991 0 586700 -410.11991 -410.11991 -0.32690136 -0.20299598 -0.17728681 -0.60042129 -410.11991 0 586800 -410.11991 -410.11991 -0.14515612 0.39489284 -0.41426271 -0.4160985 -410.11991 0 586900 -410.11991 -410.11991 -0.0052144333 -0.0053771669 -0.01800399 0.0077378571 -410.11991 0 587000 -410.11991 -410.11991 -2.2180012e-06 1.0993565e-05 -0.00011582295 9.8175378e-05 -410.11991 0 587100 -410.11991 -410.11991 9.6465537e-07 9.7400628e-07 9.5396197e-07 9.6599784e-07 -410.11991 0 587143 -410.11991 -410.11991 9.1560681e-09 8.5367158e-08 8.6821266e-08 -1.4472022e-07 -410.11991 0 Loop time of 0.962377 on 1 procs for 753 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.114088976 -410.119908281 -410.119908281 Force two-norm initial, final = 0.990774 3.12152e-10 Force max component initial, final = 0.937059 1.23958e-10 Final line search alpha, max atom move = 1 1.23958e-10 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79983 | 0.79983 | 0.79983 | 0.0 | 83.11 Neigh | 0.031928 | 0.031928 | 0.031928 | 0.0 | 3.32 Comm | 0.02267 | 0.02267 | 0.02267 | 0.0 | 2.36 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.08 Other | | 0.1071 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587143 -410.20628 -410.20628 -320.23346 97.422846 -14.807314 -1043.3159 -410.20628 0 587200 -410.21172 -410.21172 54.414514 74.233681 78.341807 10.668054 -410.21172 0 587300 -410.21181 -410.21181 -1.6292054 -2.9509375 -0.72987701 -1.2068016 -410.21181 0 587400 -410.21181 -410.21181 -1.3928949 -1.6224212 -0.54895384 -2.0073097 -410.21181 0 587500 -410.21181 -410.21181 0.077802783 0.062459393 0.059510424 0.11143853 -410.21181 0 587600 -410.21181 -410.21181 -4.2997389e-05 0.0019941856 0.0011397714 -0.0032629491 -410.21181 0 587700 -410.21181 -410.21181 0.00034390643 0.00029824674 0.00039336956 0.00034010299 -410.21181 0 587800 -410.21181 -410.21181 6.1704424e-08 -1.13206e-07 -1.1335851e-07 4.1167778e-07 -410.21181 0 587865 -410.21181 -410.21181 1.8496502e-08 1.4866357e-07 -2.427825e-08 -6.8895816e-08 -410.21181 0 Loop time of 1.01655 on 1 procs for 722 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.206282065 -410.211810039 -410.211810039 Force two-norm initial, final = 0.943057 1.46003e-10 Force max component initial, final = 0.893185 1.27208e-10 Final line search alpha, max atom move = 1 1.27208e-10 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8636 | 0.8636 | 0.8636 | 0.0 | 84.95 Neigh | 0.038512 | 0.038512 | 0.038512 | 0.0 | 3.79 Comm | 0.040493 | 0.040493 | 0.040493 | 0.0 | 3.98 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.08 Other | | 0.07296 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587865 -410.29124 -410.29124 -304.97637 29.719748 -7.5851174 -937.06375 -410.29124 0 587900 -410.2955 -410.2955 30.163394 -21.091053 -54.642747 166.22398 -410.2955 0 588000 -410.29584 -410.29584 -0.45349153 -1.7158623 0.32610227 0.029285399 -410.29584 0 588100 -410.29584 -410.29584 0.3906034 1.5249049 0.54745764 -0.90055235 -410.29584 0 588200 -410.29584 -410.29584 0.29909346 -0.56277093 0.95971936 0.50033195 -410.29584 0 588300 -410.29584 -410.29584 0.055101878 0.039041701 0.088303553 0.03796038 -410.29584 0 588400 -410.29584 -410.29584 0.0051436799 0.0062352694 0.0057172135 0.0034785567 -410.29584 0 588500 -410.29584 -410.29584 0.00012898021 0.00032370983 -6.3304409e-05 0.00012653519 -410.29584 0 588600 -410.29584 -410.29584 -1.1121571e-07 -8.8502075e-06 7.9812334e-06 5.35327e-07 -410.29584 0 588700 -410.29584 -410.29584 -6.1923396e-08 -1.1476483e-07 -2.753724e-08 -4.3468113e-08 -410.29584 0 588714 -410.29584 -410.29584 9.0864127e-09 1.144204e-08 -2.782662e-08 4.3643818e-08 -410.29584 0 Loop time of 1.10051 on 1 procs for 849 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.291238432 -410.295839334 -410.295839334 Force two-norm initial, final = 0.845314 4.64466e-11 Force max component initial, final = 0.802002 3.73605e-11 Final line search alpha, max atom move = 1 3.73605e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93866 | 0.93866 | 0.93866 | 0.0 | 85.29 Neigh | 0.049507 | 0.049507 | 0.049507 | 0.0 | 4.50 Comm | 0.028309 | 0.028309 | 0.028309 | 0.0 | 2.57 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.08 Other | | 0.08296 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 588714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588714 -410.36163 -410.36163 -261.30933 -42.192338 17.751114 -759.48676 -410.36163 0 588800 -410.36468 -410.36468 -2.9584348 -8.3080249 0.066231583 -0.63351113 -410.36468 0 588900 -410.36472 -410.36472 -3.240216 -3.8924299 -4.7157802 -1.112438 -410.36472 0 589000 -410.36472 -410.36472 -0.82048373 0.43050629 -1.1371992 -1.7547583 -410.36472 0 589100 -410.36472 -410.36472 0.31080572 0.61745544 0.24847641 0.066485304 -410.36472 0 589200 -410.36472 -410.36472 -0.057163581 -0.042677447 -0.025755772 -0.10305752 -410.36472 0 589300 -410.36472 -410.36472 -1.231804e-05 -0.00086402558 -0.00058622572 0.0014132972 -410.36472 0 589306 -410.36472 -410.36472 0.00089478283 4.0896734e-05 0.00057855533 0.0020648964 -410.36472 0 Loop time of 0.920385 on 1 procs for 592 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.361634849 -410.36471811 -410.36471811 Force two-norm initial, final = 0.686659 1.87456e-06 Force max component initial, final = 0.649855 1.7671e-06 Final line search alpha, max atom move = 1 1.7671e-06 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79371 | 0.79371 | 0.79371 | 0.0 | 86.24 Neigh | 0.042388 | 0.042388 | 0.042388 | 0.0 | 4.61 Comm | 0.019165 | 0.019165 | 0.019165 | 0.0 | 2.08 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.07 Other | | 0.06437 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 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 : 589306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589306 -410.41026 -410.41026 -185.7047 -112.6877 62.187699 -506.6141 -410.41026 0 589400 -410.41166 -410.41166 -1.0966875 -16.224426 16.2206 -3.286237 -410.41166 0 589500 -410.41168 -410.41168 -1.5749821 -2.6421964 1.8292588 -3.9120088 -410.41168 0 589600 -410.41168 -410.41168 -2.4115139 -1.7344673 -1.7794854 -3.720589 -410.41168 0 589700 -410.41168 -410.41168 0.061124468 0.075698323 0.017459583 0.090215497 -410.41168 0 589800 -410.41168 -410.41168 0.00052452107 -0.027386661 -0.030716882 0.059677106 -410.41168 0 589900 -410.41168 -410.41168 0.0002258252 -0.00038765015 0.00055902408 0.00050610166 -410.41168 0 590000 -410.41168 -410.41168 1.7523157e-05 3.178467e-05 2.9503352e-05 -8.7185503e-06 -410.41168 0 590100 -410.41168 -410.41168 1.7118784e-08 1.4908096e-08 1.4134666e-08 2.2313591e-08 -410.41168 0 590156 -410.41168 -410.41168 -7.0767042e-09 -1.8347281e-08 -5.0000058e-09 2.117174e-09 -410.41168 0 Loop time of 1.1208 on 1 procs for 850 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.41026346 -410.41167738 -410.41167738 Force two-norm initial, final = 0.471342 1.91541e-11 Force max component initial, final = 0.433392 1.5693e-11 Final line search alpha, max atom move = 1 1.5693e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94087 | 0.94087 | 0.94087 | 0.0 | 83.95 Neigh | 0.048749 | 0.048749 | 0.048749 | 0.0 | 4.35 Comm | 0.024939 | 0.024939 | 0.024939 | 0.0 | 2.23 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.07 Other | | 0.1052 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19738 ave 19738 max 19738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19738 Ave neighs/atom = 170.155 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 : 590156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590156 -410.43229 -410.43229 -88.549004 -178.60611 117.44913 -204.49004 -410.43229 0 590200 -410.43256 -410.43256 6.507623 -6.1978424 37.52508 -11.804369 -410.43256 0 590300 -410.43257 -410.43257 1.2091178 0.47374227 1.4770359 1.6765753 -410.43257 0 590400 -410.43257 -410.43257 -0.73836264 -2.0202472 0.79698455 -0.99182527 -410.43257 0 590500 -410.43257 -410.43257 -0.14969006 -0.87455701 0.37007234 0.055414494 -410.43257 0 590600 -410.43257 -410.43257 -0.0087929177 -0.052428634 -0.13185181 0.15790169 -410.43257 0 590700 -410.43257 -410.43257 0.029776274 0.032070679 0.0031193664 0.054138778 -410.43257 0 590800 -410.43257 -410.43257 0.038510709 0.0045107254 0.10177997 0.0092414317 -410.43257 0 590900 -410.43257 -410.43257 0.00082878316 0.02273909 -0.017219894 -0.0030328468 -410.43257 0 590952 -410.43257 -410.43257 4.0178997e-06 3.1996102e-05 1.5080399e-06 -2.1450443e-05 -410.43257 0 Loop time of 1.04546 on 1 procs for 796 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.432286623 -410.432572834 -410.432572834 Force two-norm initial, final = 0.261737 3.96246e-08 Force max component initial, final = 0.174909 2.73685e-08 Final line search alpha, max atom move = 1 2.73685e-08 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90256 | 0.90256 | 0.90256 | 0.0 | 86.33 Neigh | 0.014778 | 0.014778 | 0.014778 | 0.0 | 1.41 Comm | 0.022245 | 0.022245 | 0.022245 | 0.0 | 2.13 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.07 Other | | 0.1049 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 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 : 590952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590952 -410.42733 -410.42733 8.7220277 -236.93381 170.13696 92.962935 -410.42733 0 591000 -410.42743 -410.42743 4.4802965 -1.7455478 4.2880315 10.898406 -410.42743 0 591100 -410.42743 -410.42743 -0.032679062 -0.36199981 -0.2094546 0.47341723 -410.42743 0 591200 -410.42743 -410.42743 0.39663387 0.38719133 0.40698388 0.3957264 -410.42743 0 591300 -410.42743 -410.42743 -0.0055638731 0.043882515 0.011943005 -0.07251714 -410.42743 0 591400 -410.42743 -410.42743 -0.00038237478 -0.00041159275 -0.00043909855 -0.00029643306 -410.42743 0 591500 -410.42743 -410.42743 -2.5992657e-07 1.7459136e-07 5.6804253e-07 -1.5224136e-06 -410.42743 0 591600 -410.42743 -410.42743 1.9093151e-08 1.1724294e-08 7.0190595e-09 3.8536099e-08 -410.42743 0 591700 -410.42743 -410.42743 -1.5236859e-08 -1.1736333e-08 -3.1480081e-08 -2.494163e-09 -410.42743 0 591724 -410.42743 -410.42743 8.1781978e-09 7.0578067e-09 7.3598665e-10 1.67408e-08 -410.42743 0 Loop time of 0.736303 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 = -410.427328423 -410.427428188 -410.427428188 Force two-norm initial, final = 0.263948 1.57096e-11 Force max component initial, final = 0.202646 1.43175e-11 Final line search alpha, max atom move = 1 1.43175e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64521 | 0.64521 | 0.64521 | 0.0 | 87.63 Neigh | 0.0080667 | 0.0080667 | 0.0080667 | 0.0 | 1.10 Comm | 0.019947 | 0.019947 | 0.019947 | 0.0 | 2.71 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.09 Other | | 0.06224 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 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 : 591724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591724 -410.39955 -410.39955 85.748909 -284.58054 208.52998 333.29729 -410.39955 0 591800 -410.40016 -410.40016 -1.7375971 -6.8794151 27.510816 -25.844193 -410.40016 0 591900 -410.40017 -410.40017 -0.50091577 -0.27497972 -0.63318755 -0.59458003 -410.40017 0 592000 -410.40017 -410.40017 -0.29666859 -0.6252264 -0.25267865 -0.01210072 -410.40017 0 592100 -410.40017 -410.40017 -0.173262 -0.11854251 -0.18591094 -0.21533253 -410.40017 0 592200 -410.40017 -410.40017 -0.000172579 -0.0010122452 -0.00089510499 0.0013896132 -410.40017 0 592300 -410.40017 -410.40017 -2.476474e-05 -4.3859738e-05 -3.5777372e-06 -2.6856745e-05 -410.40017 0 592381 -410.40017 -410.40017 1.3971356e-06 4.0976069e-06 -3.6189102e-06 3.7127101e-06 -410.40017 0 Loop time of 0.669543 on 1 procs for 657 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 = -410.399547878 -410.400169056 -410.400169056 Force two-norm initial, final = 0.426777 6.50576e-09 Force max component initial, final = 0.285066 3.5058e-09 Final line search alpha, max atom move = 1 3.5058e-09 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57683 | 0.57683 | 0.57683 | 0.0 | 86.15 Neigh | 0.016701 | 0.016701 | 0.016701 | 0.0 | 2.49 Comm | 0.018591 | 0.018591 | 0.018591 | 0.0 | 2.78 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.09 Other | | 0.05671 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 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 : 592381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592381 -410.35565 -410.35565 135.1776 -315.63927 226.6769 494.49515 -410.35565 0 592400 -410.35684 -410.35684 -25.678867 -10.001774 -10.315548 -56.719279 -410.35684 0 592500 -410.35696 -410.35696 -1.5317953 -3.5531016 0.17928917 -1.2215735 -410.35696 0 592600 -410.35696 -410.35696 -0.18473028 -0.17690997 -0.27787474 -0.099406121 -410.35696 0 592700 -410.35696 -410.35696 -0.024086286 -0.02965634 -0.020838145 -0.021764374 -410.35696 0 592741 -410.35696 -410.35696 -0.0018936219 0.00061373346 -0.0038703764 -0.0024242229 -410.35696 0 Loop time of 0.383619 on 1 procs for 360 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.35565183 -410.356956188 -410.356956188 Force two-norm initial, final = 0.558317 1.1144e-05 Force max component initial, final = 0.422964 3.31029e-06 Final line search alpha, max atom move = 1 3.31029e-06 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32266 | 0.32266 | 0.32266 | 0.0 | 84.11 Neigh | 0.017536 | 0.017536 | 0.017536 | 0.0 | 4.57 Comm | 0.011014 | 0.011014 | 0.011014 | 0.0 | 2.87 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.09 Other | | 0.03197 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19738 ave 19738 max 19738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19738 Ave neighs/atom = 170.155 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 : 592741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592741 -410.30278 -410.30278 164.59006 -318.71282 226.10599 586.37703 -410.30278 0 592800 -410.30452 -410.30452 -29.899769 -41.94367 -18.618737 -29.136901 -410.30452 0 592900 -410.30455 -410.30455 -1.2095394 -4.3485862 1.6998645 -0.97989657 -410.30455 0 593000 -410.30455 -410.30455 0.89807342 0.924143 1.1145572 0.6555201 -410.30455 0 593100 -410.30455 -410.30455 0.040695191 0.43193595 -0.25301931 -0.05683107 -410.30455 0 593200 -410.30455 -410.30455 0.022966683 0.026438891 0.024356023 0.018105135 -410.30455 0 593300 -410.30455 -410.30455 4.8629255e-05 -0.00016991653 4.4741248e-05 0.00027106305 -410.30455 0 593400 -410.30455 -410.30455 4.7698222e-05 9.1011129e-05 9.8866348e-05 -4.678281e-05 -410.30455 0 593500 -410.30455 -410.30455 -3.2728158e-09 -1.8859368e-07 -4.0124305e-08 2.1889954e-07 -410.30455 0 593542 -410.30455 -410.30455 3.8518436e-08 3.7822087e-08 2.7521174e-08 5.0212046e-08 -410.30455 0 Loop time of 0.808008 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 = -410.302778518 -410.304552261 -410.304552261 Force two-norm initial, final = 0.628336 6.03877e-11 Force max component initial, final = 0.501603 4.29466e-11 Final line search alpha, max atom move = 1 4.29466e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69429 | 0.69429 | 0.69429 | 0.0 | 85.93 Neigh | 0.022005 | 0.022005 | 0.022005 | 0.0 | 2.72 Comm | 0.022659 | 0.022659 | 0.022659 | 0.0 | 2.80 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.10 Other | | 0.06813 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 593542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593542 -410.24748 -410.24748 185.56884 -281.5013 212.19076 626.01707 -410.24748 0 593600 -410.24938 -410.24938 38.337114 42.087709 30.690644 42.232989 -410.24938 0 593700 -410.24941 -410.24941 3.2697745 2.8411429 8.8188436 -1.850663 -410.24941 0 593800 -410.24941 -410.24941 0.28201313 0.17959048 0.38124179 0.28520711 -410.24941 0 593900 -410.24941 -410.24941 -0.0169203 1.3742893 -0.2365172 -1.188533 -410.24941 0 594000 -410.24941 -410.24941 -0.0011294042 -0.010412742 -0.0105745 0.017599029 -410.24941 0 594100 -410.24941 -410.24941 -0.0042606942 0.0015615532 -0.015466048 0.0011224125 -410.24941 0 594200 -410.24941 -410.24941 -0.0013748977 -0.0034561301 -0.00088477886 0.00021621598 -410.24941 0 594300 -410.24941 -410.24941 -1.6065076e-08 1.4917181e-07 -1.7430698e-07 -2.3060056e-08 -410.24941 0 594329 -410.24941 -410.24941 1.9074442e-09 -7.6161958e-09 1.6311545e-10 1.3175413e-08 -410.24941 0 Loop time of 0.827825 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 = -410.247484222 -410.249406837 -410.249406837 Force two-norm initial, final = 0.64199 2.53054e-11 Force max component initial, final = 0.535575 1.12704e-11 Final line search alpha, max atom move = 1 1.12704e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71381 | 0.71381 | 0.71381 | 0.0 | 86.23 Neigh | 0.018917 | 0.018917 | 0.018917 | 0.0 | 2.29 Comm | 0.022959 | 0.022959 | 0.022959 | 0.0 | 2.77 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.10 Other | | 0.0712 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594329 -410.19526 -410.19526 203.22361 -199.99682 188.68482 620.98283 -410.19526 0 594400 -410.19702 -410.19702 -3.1298846 -8.4421716 -4.4097612 3.4622791 -410.19702 0 594500 -410.19704 -410.19704 -0.44493826 -0.076419342 1.5754969 -2.8338923 -410.19704 0 594600 -410.19704 -410.19704 -0.68966005 0.75168042 -2.3704991 -0.4501615 -410.19704 0 594700 -410.19704 -410.19704 -0.071510333 -0.1444265 0.021325709 -0.091430205 -410.19704 0 594800 -410.19704 -410.19704 -0.019837246 -0.01484157 -0.032730098 -0.011940071 -410.19704 0 594900 -410.19704 -410.19704 -0.00011550581 0.00020781678 -0.0004742075 -8.0126719e-05 -410.19704 0 595000 -410.19704 -410.19704 -7.9407067e-06 -4.0415019e-07 -2.1863166e-05 -1.5548035e-06 -410.19704 0 595100 -410.19704 -410.19704 9.409887e-08 -2.8380953e-08 9.0971954e-08 2.1970561e-07 -410.19704 0 595131 -410.19704 -410.19704 1.2690067e-09 4.2785587e-09 1.0820454e-09 -1.5535839e-09 -410.19704 0 Loop time of 0.809208 on 1 procs for 802 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.19525704 -410.197038074 -410.197038074 Force two-norm initial, final = 0.607587 6.10898e-12 Force max component initial, final = 0.531341 3.66213e-12 Final line search alpha, max atom move = 1 3.66213e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69257 | 0.69257 | 0.69257 | 0.0 | 85.59 Neigh | 0.023942 | 0.023942 | 0.023942 | 0.0 | 2.96 Comm | 0.022938 | 0.022938 | 0.022938 | 0.0 | 2.83 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.10 Other | | 0.06883 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 595131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595131 -410.15021 -410.15021 211.62243 -95.708899 158.47715 572.09904 -410.15021 0 595200 -410.15163 -410.15163 -1.8476858 -29.967084 38.963486 -14.53946 -410.15163 0 595300 -410.15163 -410.15163 -1.5367632 -1.733955 -2.1286235 -0.74771102 -410.15163 0 595400 -410.15163 -410.15163 -0.84965766 -0.63991335 -1.8388323 -0.070227356 -410.15163 0 595500 -410.15163 -410.15163 -1.0897369 0.69898021 -2.2160655 -1.7521255 -410.15163 0 595600 -410.15163 -410.15163 0.11865301 0.20734806 0.061423233 0.087187749 -410.15163 0 595612 -410.15163 -410.15163 0.074340011 0.12785271 -0.066382458 0.16154978 -410.15163 0 Loop time of 0.48725 on 1 procs for 481 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.150207128 -410.151633279 -410.151633279 Force two-norm initial, final = 0.537995 0.00019903 Force max component initial, final = 0.489589 0.000138241 Final line search alpha, max atom move = 1 0.000138241 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41858 | 0.41858 | 0.41858 | 0.0 | 85.91 Neigh | 0.012795 | 0.012795 | 0.012795 | 0.0 | 2.63 Comm | 0.013774 | 0.013774 | 0.013774 | 0.0 | 2.83 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.09 Other | | 0.04157 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 595612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595612 -410.11504 -410.11504 200.36065 -4.169032 123.77253 481.47847 -410.11504 0 595700 -410.11599 -410.11599 -6.4104623 8.7507954 -13.90341 -14.078772 -410.11599 0 595800 -410.11599 -410.11599 -0.46281268 -0.38525765 -0.62136535 -0.38181503 -410.11599 0 595900 -410.11599 -410.11599 -0.0059603741 0.017973561 -0.11394931 0.078094622 -410.11599 0 596000 -410.11599 -410.11599 -7.6796406e-05 0.003123469 -0.0012450194 -0.0021088388 -410.11599 0 596100 -410.11599 -410.11599 5.4586172e-06 7.1046443e-06 7.456255e-06 1.8149523e-06 -410.11599 0 596143 -410.11599 -410.11599 -2.9702089e-08 -2.7752488e-08 -2.4069661e-08 -3.7284116e-08 -410.11599 0 Loop time of 0.528198 on 1 procs for 531 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.115037931 -410.115994895 -410.115994895 Force two-norm initial, final = 0.443863 6.75708e-11 Force max component initial, final = 0.412104 3.19111e-11 Final line search alpha, max atom move = 1 3.19111e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45359 | 0.45359 | 0.45359 | 0.0 | 85.88 Neigh | 0.014668 | 0.014668 | 0.014668 | 0.0 | 2.78 Comm | 0.014914 | 0.014914 | 0.014914 | 0.0 | 2.82 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.09 Other | | 0.04444 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 596143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596143 -410.09121 -410.09121 159.89219 39.296778 84.57787 355.80193 -410.09121 0 596200 -410.09169 -410.09169 -0.89749022 0.027657753 0.11199825 -2.8321267 -410.09169 0 596300 -410.0917 -410.0917 0.67980642 0.47670969 1.8226193 -0.2599097 -410.0917 0 596400 -410.0917 -410.0917 -0.043208688 -0.038530755 -0.0466808 -0.044414508 -410.0917 0 596415 -410.0917 -410.0917 -0.00014876724 0.0021568211 0.0015470651 -0.0041501879 -410.0917 0 Loop time of 0.29363 on 1 procs for 272 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.091210132 -410.091695718 -410.091695718 Force two-norm initial, final = 0.326739 5.29051e-06 Force max component initial, final = 0.304583 3.55273e-06 Final line search alpha, max atom move = 1 3.55273e-06 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2427 | 0.2427 | 0.2427 | 0.0 | 82.66 Neigh | 0.017165 | 0.017165 | 0.017165 | 0.0 | 5.85 Comm | 0.008743 | 0.008743 | 0.008743 | 0.0 | 2.98 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.02 Modify | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.09 Other | | 0.02471 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596415 -410.07926 -410.07926 96.009228 36.690351 41.769589 209.56774 -410.07926 0 596500 -410.0794 -410.0794 -2.4563098 0.91418207 -6.7536947 -1.5294169 -410.0794 0 596600 -410.07941 -410.07941 -0.078034348 0.37734199 -0.35107498 -0.26037006 -410.07941 0 596700 -410.07941 -410.07941 -0.024444198 -0.042828756 -0.010386914 -0.020116924 -410.07941 0 596800 -410.07941 -410.07941 -2.8266797e-05 0.0043258291 0.00094112722 -0.0053517567 -410.07941 0 596900 -410.07941 -410.07941 7.7575332e-09 1.3403688e-07 -3.4103601e-09 -1.0735392e-07 -410.07941 0 597000 -410.07941 -410.07941 4.8758629e-09 1.2485563e-09 6.7814719e-09 6.5975606e-09 -410.07941 0 597015 -410.07941 -410.07941 -9.0724638e-10 -6.6225335e-09 -1.0098408e-09 4.9106351e-09 -410.07941 0 Loop time of 0.630799 on 1 procs for 600 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.079262842 -410.079405288 -410.079405288 Force two-norm initial, final = 0.190716 7.57134e-12 Force max component initial, final = 0.179422 5.67025e-12 Final line search alpha, max atom move = 1 5.67025e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54553 | 0.54553 | 0.54553 | 0.0 | 86.48 Neigh | 0.010807 | 0.010807 | 0.010807 | 0.0 | 1.71 Comm | 0.017901 | 0.017901 | 0.017901 | 0.0 | 2.84 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.10 Other | | 0.05579 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 597015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597015 -410.07919 -410.07919 24.366709 17.670938 -1.0488671 56.478054 -410.07919 0 597100 -410.0792 -410.0792 0.61665745 0.32340396 0.37736507 1.1492033 -410.0792 0 597200 -410.0792 -410.0792 0.40149073 1.0686001 -0.32009222 0.4559643 -410.0792 0 597300 -410.0792 -410.0792 0.26781049 0.3490086 0.26611392 0.18830896 -410.0792 0 597400 -410.0792 -410.0792 0.11670415 0.58598353 -0.76968971 0.53381862 -410.0792 0 597500 -410.0792 -410.0792 0.0073239822 0.0080682378 0.015063776 -0.0011600677 -410.0792 0 597600 -410.0792 -410.0792 4.1530352e-05 0.00013614375 -6.4996567e-05 5.344387e-05 -410.0792 0 597700 -410.0792 -410.0792 1.0519834e-06 -3.7410173e-06 -1.0647235e-06 7.9616909e-06 -410.0792 0 597800 -410.0792 -410.0792 -9.5676012e-10 5.6433937e-09 4.4286999e-08 -5.2800673e-08 -410.0792 0 597811 -410.0792 -410.0792 2.9600376e-09 -1.844747e-09 5.0276272e-09 5.6972327e-09 -410.0792 0 Loop time of 0.962373 on 1 procs for 796 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.07918773 -410.079202298 -410.079202298 Force two-norm initial, final = 0.0528278 8.47382e-12 Force max component initial, final = 0.0483574 4.87802e-12 Final line search alpha, max atom move = 1 4.87802e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85688 | 0.85688 | 0.85688 | 0.0 | 89.04 Neigh | 0.0039861 | 0.0039861 | 0.0039861 | 0.0 | 0.41 Comm | 0.023571 | 0.023571 | 0.023571 | 0.0 | 2.45 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.09 Other | | 0.07692 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597811 -410.09068 -410.09068 -47.870972 -3.6309506 -41.919463 -98.062501 -410.09068 0 597900 -410.09081 -410.09081 0.28535005 0.67383928 -0.21324469 0.39545555 -410.09081 0 598000 -410.09081 -410.09081 -0.10738526 0.5299042 -0.039958812 -0.81210117 -410.09081 0 598100 -410.09081 -410.09081 -0.041380775 0.036402216 -0.17559492 0.015050379 -410.09081 0 598200 -410.09081 -410.09081 -0.0056022125 -0.0039638091 -0.0061398851 -0.0067029432 -410.09081 0 598300 -410.09081 -410.09081 2.6832194e-05 0.00010125431 1.8036708e-05 -3.8794434e-05 -410.09081 0 598400 -410.09081 -410.09081 1.3350646e-08 -2.958038e-08 -2.5524158e-08 9.5156476e-08 -410.09081 0 598479 -410.09081 -410.09081 1.5449766e-07 3.1415175e-07 -1.2558519e-07 2.7492642e-07 -410.09081 0 Loop time of 1.14113 on 1 procs for 668 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.090681964 -410.090805882 -410.090805882 Force two-norm initial, final = 0.104782 3.74457e-10 Force max component initial, final = 0.0839641 2.68976e-10 Final line search alpha, max atom move = 1 2.68976e-10 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9843 | 0.9843 | 0.9843 | 0.0 | 86.26 Neigh | 0.008549 | 0.008549 | 0.008549 | 0.0 | 0.75 Comm | 0.048793 | 0.048793 | 0.048793 | 0.0 | 4.28 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.06 Other | | 0.09862 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598479 -410.1132 -410.1132 -109.88209 -3.2628258 -79.08407 -247.29937 -410.1132 0 598500 -410.11361 -410.11361 -36.4121 -78.024098 -43.11343 11.901228 -410.11361 0 598600 -410.11364 -410.11364 -1.6384605 -3.9454386 -2.7317428 1.7618 -410.11364 0 598700 -410.11364 -410.11364 -0.030312568 0.01412112 0.15539589 -0.26045471 -410.11364 0 598800 -410.11364 -410.11364 0.060424386 0.067132385 0.15380381 -0.039663033 -410.11364 0 598900 -410.11364 -410.11364 0.0044120624 0.0078165525 -0.00062440898 0.0060440437 -410.11364 0 599000 -410.11364 -410.11364 -3.9957184e-05 -5.0404102e-05 0.00023906389 -0.00030853134 -410.11364 0 599100 -410.11364 -410.11364 -5.8338467e-07 -6.7537997e-07 -1.6422518e-06 5.6747781e-07 -410.11364 0 599124 -410.11364 -410.11364 8.3065486e-07 5.9399277e-07 2.2548221e-07 1.6724896e-06 -410.11364 0 Loop time of 1.2088 on 1 procs for 645 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.113200791 -410.113644718 -410.113644718 Force two-norm initial, final = 0.240239 1.53901e-09 Force max component initial, final = 0.211736 1.43198e-09 Final line search alpha, max atom move = 1 1.43198e-09 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0509 | 1.0509 | 1.0509 | 0.0 | 86.94 Neigh | 0.048774 | 0.048774 | 0.048774 | 0.0 | 4.03 Comm | 0.045241 | 0.045241 | 0.045241 | 0.0 | 3.74 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.06 Other | | 0.06299 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599124 -410.14589 -410.14589 -148.85805 43.903651 -111.21017 -379.26763 -410.14589 0 599200 -410.14677 -410.14677 -0.034723411 1.8612523 4.7245456 -6.6899681 -410.14677 0 599300 -410.14677 -410.14677 0.80823366 0.24388191 2.551474 -0.3706549 -410.14677 0 599400 -410.14678 -410.14678 0.19558043 0.65643257 -1.3202341 1.2505429 -410.14678 0 599500 -410.14678 -410.14678 0.1334909 -0.88076994 1.2103373 0.070905317 -410.14678 0 599600 -410.14678 -410.14678 -0.44423007 0.17828684 -0.5080937 -1.0028834 -410.14678 0 599700 -410.14678 -410.14678 -0.073263387 0.10104745 0.24629036 -0.56712798 -410.14678 0 599800 -410.14678 -410.14678 -0.11050451 -0.063663182 -0.099655667 -0.16819467 -410.14678 0 599900 -410.14678 -410.14678 0.0030960319 0.023792688 -0.0045888979 -0.0099156945 -410.14678 0 600000 -410.14678 -410.14678 0.0012518791 0.00090448453 0.0018172672 0.0010338856 -410.14678 0 600100 -410.14678 -410.14678 2.6885028e-05 -2.2532766e-05 8.9459474e-05 1.3728375e-05 -410.14678 0 600200 -410.14678 -410.14678 4.7375134e-08 2.6297029e-07 4.1337995e-08 -1.6218289e-07 -410.14678 0 600300 -410.14678 -410.14678 1.9507004e-08 2.8256725e-08 2.5653053e-09 2.7698983e-08 -410.14678 0 600303 -410.14678 -410.14678 7.3983671e-09 8.6345244e-09 1.0559276e-08 3.0013015e-09 -410.14678 0 Loop time of 1.63856 on 1 procs for 1179 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.145885942 -410.146776197 -410.146776197 Force two-norm initial, final = 0.362384 1.35439e-11 Force max component initial, final = 0.324697 9.03896e-12 Final line search alpha, max atom move = 1 9.03896e-12 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4303 | 1.4303 | 1.4303 | 0.0 | 87.29 Neigh | 0.054773 | 0.054773 | 0.054773 | 0.0 | 3.34 Comm | 0.036511 | 0.036511 | 0.036511 | 0.0 | 2.23 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0013022 | 0.0013022 | 0.0013022 | 0.0 | 0.08 Other | | 0.1155 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600303 -410.18729 -410.18729 -168.22859 120.24341 -139.85785 -485.07133 -410.18729 0 600400 -410.18862 -410.18862 -4.845318 -53.362118 12.33159 26.494574 -410.18862 0 600500 -410.18864 -410.18864 -1.3566996 -2.1395439 -0.034996781 -1.8955581 -410.18864 0 600600 -410.18864 -410.18864 -1.7023858 0.24967553 -3.8618633 -1.4949696 -410.18864 0 600700 -410.18864 -410.18864 -0.33806935 0.048607085 0.006932865 -1.069748 -410.18864 0 600800 -410.18864 -410.18864 -0.0017221345 -0.029624206 -0.04187635 0.066334153 -410.18864 0 600900 -410.18864 -410.18864 0.0021173118 0.005045296 0.0038632773 -0.002556638 -410.18864 0 601000 -410.18864 -410.18864 -0.00086613468 -0.0010885218 -0.00084115322 -0.00066872905 -410.18864 0 601065 -410.18864 -410.18864 6.2143157e-07 2.45887e-05 -4.0350984e-05 1.7626579e-05 -410.18864 0 Loop time of 1.01344 on 1 procs for 762 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.187285014 -410.188644836 -410.188644836 Force two-norm initial, final = 0.468568 4.45409e-08 Force max component initial, final = 0.415224 3.4537e-08 Final line search alpha, max atom move = 1 3.4537e-08 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83315 | 0.83315 | 0.83315 | 0.0 | 82.21 Neigh | 0.042367 | 0.042367 | 0.042367 | 0.0 | 4.18 Comm | 0.04202 | 0.04202 | 0.04202 | 0.0 | 4.15 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.09 Other | | 0.09487 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 601065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601065 -410.23501 -410.23501 -176.03527 194.54087 -166.06732 -556.57937 -410.23501 0 601100 -410.23666 -410.23666 -23.596143 -11.567935 -36.641486 -22.579008 -410.23666 0 601200 -410.23675 -410.23675 0.72980388 4.6158597 -1.6668341 -0.75961388 -410.23675 0 601300 -410.23675 -410.23675 0.27867635 0.14623231 0.26350243 0.4262943 -410.23675 0 601400 -410.23675 -410.23675 0.090555543 -0.11133151 0.13291188 0.25008626 -410.23675 0 601500 -410.23675 -410.23675 0.0009739164 0.00012230004 0.00016255017 0.002636899 -410.23675 0 601600 -410.23675 -410.23675 1.1615746e-05 -7.1560171e-06 1.0771096e-05 3.123216e-05 -410.23675 0 601623 -410.23675 -410.23675 -2.7601397e-05 -4.6957476e-05 -2.1540058e-05 -1.4306658e-05 -410.23675 0 Loop time of 0.748154 on 1 procs for 558 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.235008908 -410.236746443 -410.236746443 Force two-norm initial, final = 0.549466 4.64678e-08 Force max component initial, final = 0.476365 4.01763e-08 Final line search alpha, max atom move = 1 4.01763e-08 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63487 | 0.63487 | 0.63487 | 0.0 | 84.86 Neigh | 0.016431 | 0.016431 | 0.016431 | 0.0 | 2.20 Comm | 0.017726 | 0.017726 | 0.017726 | 0.0 | 2.37 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.08 Other | | 0.07842 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601623 -410.28538 -410.28538 -175.69394 244.82217 -188.53926 -583.36472 -410.28538 0 601700 -410.28725 -410.28725 12.549241 -17.092243 13.62296 41.117005 -410.28725 0 601800 -410.28727 -410.28727 -1.0644171 -2.3285112 -0.9089593 0.044219276 -410.28727 0 601900 -410.28727 -410.28727 -0.50114199 -0.36467432 -1.0452289 -0.093522723 -410.28727 0 602000 -410.28727 -410.28727 -1.3581353 -1.9484531 -0.75737959 -1.3685732 -410.28727 0 602100 -410.28727 -410.28727 0.00018930619 0.031409817 -0.019121317 -0.011720582 -410.28727 0 602200 -410.28727 -410.28727 -0.00034941558 -0.00039453705 -6.0183595e-05 -0.0005935261 -410.28727 0 602300 -410.28727 -410.28727 -7.0558871e-06 -3.2926606e-05 -1.5946954e-05 2.77059e-05 -410.28727 0 602400 -410.28727 -410.28727 -5.8905996e-07 -5.6493693e-07 -6.5903263e-07 -5.4321032e-07 -410.28727 0 602438 -410.28727 -410.28727 -5.3644977e-08 9.7815127e-08 -2.9566856e-08 -2.291832e-07 -410.28727 0 Loop time of 1.48592 on 1 procs for 815 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.285384086 -410.287268068 -410.287268068 Force two-norm initial, final = 0.589361 2.15918e-10 Force max component initial, final = 0.499211 1.9615e-10 Final line search alpha, max atom move = 1 1.9615e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2694 | 1.2694 | 1.2694 | 0.0 | 85.43 Neigh | 0.051774 | 0.051774 | 0.051774 | 0.0 | 3.48 Comm | 0.025295 | 0.025295 | 0.025295 | 0.0 | 1.70 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.06 Other | | 0.1385 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602438 -410.33317 -410.33317 -160.1177 270.98051 -203.80061 -547.53299 -410.33317 0 602500 -410.33479 -410.33479 -10.036655 -6.0782422 -6.348489 -17.683235 -410.33479 0 602600 -410.33482 -410.33482 1.6196368 1.803439 -0.8146112 3.8700826 -410.33482 0 602700 -410.33482 -410.33482 -2.3921651 -2.9902818 -2.7743762 -1.4118374 -410.33482 0 602800 -410.33482 -410.33482 0.014247965 -0.19197908 0.68556605 -0.45084308 -410.33482 0 602900 -410.33482 -410.33482 0.0010596261 0.0010253894 -0.00063400761 0.0027874966 -410.33482 0 603000 -410.33482 -410.33482 2.4862825e-05 0.00020303871 -5.4526545e-05 -7.3923689e-05 -410.33482 0 603100 -410.33482 -410.33482 1.0472193e-05 1.1788072e-06 1.2252949e-05 1.7984823e-05 -410.33482 0 603200 -410.33482 -410.33482 -5.9010728e-08 -1.8160671e-09 -3.2733088e-08 -1.4248303e-07 -410.33482 0 603236 -410.33482 -410.33482 -2.28027e-09 -1.7393851e-09 -2.7374595e-09 -2.3639653e-09 -410.33482 0 Loop time of 1.12546 on 1 procs for 798 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.333169621 -410.33482435 -410.33482435 Force two-norm initial, final = 0.572389 4.25018e-12 Force max component initial, final = 0.468474 2.34215e-12 Final line search alpha, max atom move = 1 2.34215e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94177 | 0.94177 | 0.94177 | 0.0 | 83.68 Neigh | 0.052058 | 0.052058 | 0.052058 | 0.0 | 4.63 Comm | 0.0251 | 0.0251 | 0.0251 | 0.0 | 2.23 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.07 Other | | 0.1056 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 603236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603236 -410.37162 -410.37162 -118.6684 279.71008 -206.22251 -429.49277 -410.37162 0 603300 -410.37263 -410.37263 16.928505 18.566395 26.443881 5.7752386 -410.37263 0 603400 -410.37265 -410.37265 -1.897228 -2.1686353 -0.34814573 -3.1749029 -410.37265 0 603500 -410.37265 -410.37265 -1.5742117 -0.11852464 -2.5631735 -2.0409371 -410.37265 0 603600 -410.37265 -410.37265 -0.10468199 1.0815761 -1.51934 0.12371789 -410.37265 0 603700 -410.37265 -410.37265 0.083785823 0.046185488 0.045310451 0.15986153 -410.37265 0 603800 -410.37265 -410.37265 0.0021319979 0.0077206475 0.0066123603 -0.0079370141 -410.37265 0 603900 -410.37265 -410.37265 0.00047321573 0.00032369711 0.0003897693 0.00070618077 -410.37265 0 604000 -410.37265 -410.37265 -1.2133872e-05 -1.2268684e-05 -1.2240137e-05 -1.1892796e-05 -410.37265 0 604097 -410.37265 -410.37265 -6.0727911e-10 5.9178128e-10 -4.5577915e-09 2.1441729e-09 -410.37265 0 Loop time of 1.56713 on 1 procs for 861 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.371617933 -410.372654677 -410.372654677 Force two-norm initial, final = 0.487812 6.84194e-12 Force max component initial, final = 0.367425 3.8993e-12 Final line search alpha, max atom move = 1 3.8993e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3208 | 1.3208 | 1.3208 | 0.0 | 84.28 Neigh | 0.050669 | 0.050669 | 0.050669 | 0.0 | 3.23 Comm | 0.043518 | 0.043518 | 0.043518 | 0.0 | 2.78 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.06 Other | | 0.1511 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 70 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604097 -410.39317 -410.39317 -47.316405 270.6934 -189.83751 -222.80511 -410.39317 0 604100 -410.39324 -410.39324 6.9712281 -39.922705 130.48789 -69.651502 -410.39324 0 604200 -410.39349 -410.39349 -6.8065605 -13.311092 -3.0164181 -4.0921713 -410.39349 0 604300 -410.3935 -410.3935 -2.0932532 -1.1792586 -2.4085559 -2.691945 -410.3935 0 604400 -410.3935 -410.3935 -1.6753774 -1.2100113 -1.6209856 -2.1951353 -410.3935 0 604500 -410.3935 -410.3935 -0.09464662 -0.13155875 0.27142196 -0.42380306 -410.3935 0 604600 -410.3935 -410.3935 0.026998701 0.01489954 0.016045584 0.05005098 -410.3935 0 604700 -410.3935 -410.3935 -0.0058696608 0.0088835588 -0.010906907 -0.015585634 -410.3935 0 604800 -410.3935 -410.3935 -0.013378731 -0.012960544 -0.021699207 -0.0054764413 -410.3935 0 604900 -410.3935 -410.3935 -1.5473535e-06 3.8570301e-05 3.7822884e-05 -8.1035246e-05 -410.3935 0 604906 -410.3935 -410.3935 -2.9935976e-05 3.7021566e-05 3.0267476e-05 -0.00015709697 -410.3935 0 Loop time of 1.32871 on 1 procs for 809 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.393170512 -410.393496065 -410.393496065 Force two-norm initial, final = 0.347071 1.43694e-07 Force max component initial, final = 0.23155 1.34391e-07 Final line search alpha, max atom move = 1 1.34391e-07 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1592 | 1.1592 | 1.1592 | 0.0 | 87.25 Neigh | 0.025178 | 0.025178 | 0.025178 | 0.0 | 1.89 Comm | 0.025977 | 0.025977 | 0.025977 | 0.0 | 1.96 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.07 Other | | 0.1172 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 49 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604906 -410.39129 -410.39129 46.116968 238.79995 -155.63992 55.190873 -410.39129 0 605000 -410.39137 -410.39137 5.5610476 6.1013537 11.07961 -0.49782118 -410.39137 0 605100 -410.39137 -410.39137 -0.083661649 -0.081162391 -0.060103983 -0.10971857 -410.39137 0 605200 -410.39137 -410.39137 0.00010623316 0.00010694192 0.013245801 -0.013034044 -410.39137 0 605300 -410.39137 -410.39137 -2.3553462e-05 -0.00029501929 0.00015068668 7.3672222e-05 -410.39137 0 605379 -410.39137 -410.39137 -9.4114772e-09 -1.062119e-08 -9.8274634e-09 -7.7857779e-09 -410.39137 0 Loop time of 0.980393 on 1 procs for 473 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.39128999 -410.391372536 -410.391372536 Force two-norm initial, final = 0.250177 1.56263e-11 Force max component initial, final = 0.204259 9.08365e-12 Final line search alpha, max atom move = 1 9.08365e-12 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82305 | 0.82305 | 0.82305 | 0.0 | 83.95 Neigh | 0.018401 | 0.018401 | 0.018401 | 0.0 | 1.88 Comm | 0.013864 | 0.013864 | 0.013864 | 0.0 | 1.41 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.05 Other | | 0.1245 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605379 -410.36289 -410.36289 145.67151 181.83681 -110.56356 365.74128 -410.36289 0 605400 -410.36357 -410.36357 102.11858 123.56203 77.779973 105.01373 -410.36357 0 605500 -410.36364 -410.36364 0.98425909 5.7349398 -7.9605975 5.178435 -410.36364 0 605600 -410.36364 -410.36364 0.43486689 0.26744063 0.65531297 0.38184706 -410.36364 0 605700 -410.36364 -410.36364 0.21259507 0.17042315 0.21951462 0.24784743 -410.36364 0 605800 -410.36364 -410.36364 0.023272051 0.048104595 0.020935165 0.00077639488 -410.36364 0 605900 -410.36364 -410.36364 6.5056765e-05 0.0001574563 1.8900553e-05 1.8813437e-05 -410.36364 0 606000 -410.36364 -410.36364 5.8988756e-08 8.9556026e-07 -5.5729761e-07 -1.6129638e-07 -410.36364 0 606100 -410.36364 -410.36364 1.5771212e-08 2.1933284e-08 7.0031488e-09 1.8377203e-08 -410.36364 0 606200 -410.36364 -410.36364 -8.4565564e-10 -1.0856777e-08 -2.9169188e-09 1.1236729e-08 -410.36364 0 606214 -410.36364 -410.36364 -1.8425408e-08 -1.5338415e-08 -2.1302857e-08 -1.8634953e-08 -410.36364 0 Loop time of 1.80828 on 1 procs for 835 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.362893872 -410.363641486 -410.363641486 Force two-norm initial, final = 0.37851 2.76246e-11 Force max component initial, final = 0.31285 1.82264e-11 Final line search alpha, max atom move = 1 1.82264e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5477 | 1.5477 | 1.5477 | 0.0 | 85.59 Neigh | 0.018718 | 0.018718 | 0.018718 | 0.0 | 1.04 Comm | 0.086488 | 0.086488 | 0.086488 | 0.0 | 4.78 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.05 Other | | 0.1543 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 606214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606214 -410.30972 -410.30972 233.33735 104.58258 -64.329749 659.7592 -410.30972 0 606300 -410.31193 -410.31193 0.15799908 -4.6545749 0.97549901 4.1530731 -410.31193 0 606400 -410.31195 -410.31195 1.4647641 0.45359151 2.0904168 1.8502841 -410.31195 0 606500 -410.31195 -410.31195 0.86305358 -0.72067378 2.4285431 0.88129138 -410.31195 0 606600 -410.31195 -410.31195 0.44787645 0.35135443 0.45179111 0.54048381 -410.31195 0 606700 -410.31195 -410.31195 0.0063570844 -0.0021831435 -0.0074256828 0.02868008 -410.31195 0 606800 -410.31195 -410.31195 0.0023646817 0.0018314823 0.0012248769 0.004037686 -410.31195 0 606801 -410.31195 -410.31195 -4.6052922e-05 0.00038422849 -0.00046485432 -5.7532939e-05 -410.31195 0 Loop time of 1.2193 on 1 procs for 587 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.309724636 -410.311953298 -410.311953298 Force two-norm initial, final = 0.606354 6.46177e-07 Force max component initial, final = 0.564412 3.97776e-07 Final line search alpha, max atom move = 1 3.97776e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0542 | 1.0542 | 1.0542 | 0.0 | 86.46 Neigh | 0.077998 | 0.077998 | 0.077998 | 0.0 | 6.40 Comm | 0.018221 | 0.018221 | 0.018221 | 0.0 | 1.49 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.01 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.05 Other | | 0.06813 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 606801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606801 -410.23751 -410.23751 293.88563 15.672427 -26.555016 892.53947 -410.23751 0 606900 -410.24141 -410.24141 -1.4334584 6.4627674 -3.8091468 -6.9539956 -410.24141 0 607000 -410.24143 -410.24143 0.57453827 0.00065260297 0.61495071 1.1080115 -410.24143 0 607100 -410.24143 -410.24143 0.53781516 0.94545635 0.34439194 0.32359719 -410.24143 0 607200 -410.24143 -410.24143 0.56624177 0.58264932 0.27075154 0.84532445 -410.24143 0 607300 -410.24143 -410.24143 0.038180745 0.12676162 -0.012540828 0.00032144679 -410.24143 0 607400 -410.24143 -410.24143 0.37032158 0.21055211 0.39249305 0.50791957 -410.24143 0 607500 -410.24143 -410.24143 0.064363402 0.11531743 0.044059025 0.033713748 -410.24143 0 607600 -410.24143 -410.24143 0.0028341185 0.003777706 0.0041185485 0.00060610114 -410.24143 0 607700 -410.24143 -410.24143 0.00082947481 0.00017556308 0.0016123986 0.00070046277 -410.24143 0 607800 -410.24143 -410.24143 7.977515e-05 7.293044e-05 8.5716008e-05 8.0679003e-05 -410.24143 0 607900 -410.24143 -410.24143 -1.3937285e-06 -1.5148937e-06 -1.4761977e-06 -1.1900941e-06 -410.24143 0 607992 -410.24143 -410.24143 5.5508761e-08 8.8801402e-08 -3.0922582e-08 1.0864746e-07 -410.24143 0 Loop time of 2.03538 on 1 procs for 1191 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.237507851 -410.241429067 -410.241429067 Force two-norm initial, final = 0.808183 1.24331e-10 Force max component initial, final = 0.763688 9.29469e-11 Final line search alpha, max atom move = 1 9.29469e-11 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6708 | 1.6708 | 1.6708 | 0.0 | 82.09 Neigh | 0.039887 | 0.039887 | 0.039887 | 0.0 | 1.96 Comm | 0.064173 | 0.064173 | 0.064173 | 0.0 | 3.15 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0011778 | 0.0011778 | 0.0011778 | 0.0 | 0.06 Other | | 0.2591 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607992 -410.1535 -410.1535 320.34151 -75.94034 -4.2276118 1041.1925 -410.1535 0 608000 -410.15752 -410.15752 388.10892 93.572465 658.4306 412.32369 -410.15752 0 608100 -410.15868 -410.15868 -1.4601148 -0.04921246 -3.4205888 -0.91054315 -410.15868 0 608200 -410.15868 -410.15868 -0.27359047 -0.20900203 -0.35133228 -0.2604371 -410.15868 0 608300 -410.15868 -410.15868 -0.10893476 0.014406075 0.056384946 -0.3975953 -410.15868 0 608400 -410.15868 -410.15868 -0.0034906162 0.00096504561 -0.0011312817 -0.010305612 -410.15868 0 608401 -410.15868 -410.15868 0.010860241 0.018452031 0.013555633 0.00057305708 -410.15868 0 Loop time of 0.891453 on 1 procs for 409 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.15350193 -410.158681999 -410.158681999 Force two-norm initial, final = 0.944602 1.96648e-05 Force max component initial, final = 0.89108 1.57988e-05 Final line search alpha, max atom move = 1 1.57988e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74437 | 0.74437 | 0.74437 | 0.0 | 83.50 Neigh | 0.066849 | 0.066849 | 0.066849 | 0.0 | 7.50 Comm | 0.025204 | 0.025204 | 0.025204 | 0.0 | 2.83 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.05 Other | | 0.05451 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608401 -410.06438 -410.06438 321.02107 -155.28298 3.3828788 1114.9633 -410.06438 0 608500 -410.07013 -410.07013 -9.6839149 -7.3354971 -35.855758 14.13951 -410.07013 0 608600 -410.07014 -410.07014 -1.8885163 -3.0945137 0.98092204 -3.5519573 -410.07014 0 608700 -410.07014 -410.07014 -0.040391364 0.20142927 1.2517399 -1.5743433 -410.07014 0 608800 -410.07014 -410.07014 0.095197414 0.047613666 0.25887186 -0.020893282 -410.07014 0 608900 -410.07014 -410.07014 0.027098097 0.024452688 0.027176264 0.029665338 -410.07014 0 609000 -410.07014 -410.07014 0.00021596064 0.0004005121 1.8284371e-05 0.00022908545 -410.07014 0 609033 -410.07014 -410.07014 -0.00024489412 -0.00023021881 -0.00026932774 -0.00023513582 -410.07014 0 Loop time of 1.18294 on 1 procs for 632 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.064384642 -410.07014182 -410.07014182 Force two-norm initial, final = 1.01713 3.64825e-07 Force max component initial, final = 0.954449 2.30606e-07 Final line search alpha, max atom move = 1 2.30606e-07 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9791 | 0.9791 | 0.9791 | 0.0 | 82.77 Neigh | 0.044105 | 0.044105 | 0.044105 | 0.0 | 3.73 Comm | 0.020619 | 0.020619 | 0.020619 | 0.0 | 1.74 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.06 Other | | 0.1383 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 Neighbor list builds = 51 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609033 -409.97575 -409.97575 314.50398 -199.39328 7.1274521 1135.7778 -409.97575 0 609100 -409.98137 -409.98137 5.6017035 11.200762 68.913203 -63.308855 -409.98137 0 609200 -409.9815 -409.9815 6.8564336 11.141549 4.5760413 4.851711 -409.9815 0 609300 -409.9815 -409.9815 -0.41987712 -2.642183 -0.34630094 1.7288525 -409.9815 0 609400 -409.98151 -409.98151 -0.082308983 0.047939395 -0.15516894 -0.13969741 -409.98151 0 609500 -409.98151 -409.98151 0.0010889446 0.0017987695 0.0063620458 -0.0048939816 -409.98151 0 609600 -409.98151 -409.98151 -0.00024497828 -0.00015997249 -0.00025983082 -0.00031513153 -409.98151 0 609700 -409.98151 -409.98151 9.8668407e-07 -8.5512904e-06 1.4560889e-06 1.0055254e-05 -409.98151 0 609800 -409.98151 -409.98151 8.9222094e-09 3.6529065e-09 1.6313508e-08 6.800214e-09 -409.98151 0 609809 -409.98151 -409.98151 8.6276353e-10 -3.914472e-09 -4.0020573e-09 1.050482e-08 -409.98151 0 Loop time of 0.977266 on 1 procs for 776 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.975754297 -409.981505151 -409.981505151 Force two-norm initial, final = 1.03938 1.2348e-11 Force max component initial, final = 0.972513 8.99295e-12 Final line search alpha, max atom move = 1 8.99295e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79763 | 0.79763 | 0.79763 | 0.0 | 81.62 Neigh | 0.044858 | 0.044858 | 0.044858 | 0.0 | 4.59 Comm | 0.045453 | 0.045453 | 0.045453 | 0.0 | 4.65 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.09 Other | | 0.08834 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609809 -409.95338 -409.95338 118.11628 43.717198 -83.976195 394.60784 -409.95338 0 609900 -409.95397 -409.95397 8.8403394 7.6358563 12.488052 6.3971097 -409.95397 0 610000 -409.95398 -409.95398 0.15701822 1.2713102 -0.38462411 -0.4156314 -409.95398 0 610100 -409.95398 -409.95398 -0.16429801 -0.15211299 -0.18475816 -0.15602287 -409.95398 0 610200 -409.95398 -409.95398 -0.00075389786 0.00082700241 0.0033403004 -0.0064289964 -409.95398 0 610275 -409.95398 -409.95398 0.00038228458 0.0004437911 0.00035562695 0.00034743569 -409.95398 0 Loop time of 0.642435 on 1 procs for 466 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.953379091 -409.953977059 -409.953977059 Force two-norm initial, final = 0.360744 8.74704e-07 Force max component initial, final = 0.337972 3.80132e-07 Final line search alpha, max atom move = 1 3.80132e-07 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55613 | 0.55613 | 0.55613 | 0.0 | 86.57 Neigh | 0.020934 | 0.020934 | 0.020934 | 0.0 | 3.26 Comm | 0.01585 | 0.01585 | 0.01585 | 0.0 | 2.47 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.08 Other | | 0.04894 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610275 -409.86356 -409.86356 327.22973 -179.96958 11.868276 1149.7905 -409.86356 0 610300 -409.8687 -409.8687 90.154459 151.87245 43.189413 75.401518 -409.8687 0 610400 -409.86916 -409.86916 4.2560458 -2.2745878 6.0231396 9.0195855 -409.86916 0 610500 -409.86916 -409.86916 2.2585952 3.6110538 0.50265169 2.66208 -409.86916 0 610600 -409.86916 -409.86916 0.27792413 0.21260458 0.17096903 0.45019877 -409.86916 0 610700 -409.86916 -409.86916 0.01266217 -0.49359163 0.3746163 0.15696185 -409.86916 0 610800 -409.86916 -409.86916 0.00078867502 0.002582594 -0.0050169087 0.0048003398 -409.86916 0 610900 -409.86916 -409.86916 0.011072549 0.0056005416 0.019801075 0.0078160298 -409.86916 0 611000 -409.86916 -409.86916 0.00097129473 0.00060478749 0.00064998769 0.001659109 -409.86916 0 611100 -409.86916 -409.86916 5.8858431e-08 6.3702493e-07 5.1322823e-07 -9.7367787e-07 -409.86916 0 611200 -409.86916 -409.86916 -1.9402254e-09 1.4266058e-09 3.1568954e-09 -1.0404177e-08 -409.86916 0 611209 -409.86916 -409.86916 -5.2238526e-10 -2.4834629e-10 -3.1711033e-09 1.8522938e-09 -409.86916 0 Loop time of 1.22781 on 1 procs for 934 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.863563655 -409.86916499 -409.86916499 Force two-norm initial, final = 1.04601 4.06059e-12 Force max component initial, final = 0.984866 2.71693e-12 Final line search alpha, max atom move = 1 2.71693e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0582 | 1.0582 | 1.0582 | 0.0 | 86.18 Neigh | 0.025246 | 0.025246 | 0.025246 | 0.0 | 2.06 Comm | 0.030082 | 0.030082 | 0.030082 | 0.0 | 2.45 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.02 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.08 Other | | 0.1131 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 611209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611209 -409.78938 -409.78938 309.66819 -154.29824 19.899239 1063.4036 -409.78938 0 611300 -409.79401 -409.79401 -5.324092 -7.0704646 -28.721979 19.820168 -409.79401 0 611400 -409.79403 -409.79403 -0.23678202 0.8077423 3.8137462 -5.3318345 -409.79403 0 611500 -409.79403 -409.79403 -0.030250059 -0.022702367 -0.0013310822 -0.066716728 -409.79403 0 611600 -409.79403 -409.79403 0.018138218 0.034648904 0.0292062 -0.0094404517 -409.79403 0 611700 -409.79403 -409.79403 3.6711574e-06 2.2848855e-06 -1.5770861e-05 2.4499448e-05 -409.79403 0 611800 -409.79403 -409.79403 4.7005627e-08 6.4796359e-08 3.3097089e-08 4.3123433e-08 -409.79403 0 611900 -409.79403 -409.79403 -6.7664239e-08 -1.1755189e-07 -5.4383741e-08 -3.1057084e-08 -409.79403 0 611906 -409.79403 -409.79403 -1.0121164e-08 5.2645185e-09 -3.7500095e-08 1.872085e-09 -409.79403 0 Loop time of 0.995706 on 1 procs for 697 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.789376199 -409.794032617 -409.794032617 Force two-norm initial, final = 0.964039 3.57463e-11 Force max component initial, final = 0.911131 3.21385e-11 Final line search alpha, max atom move = 1 3.21385e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84332 | 0.84332 | 0.84332 | 0.0 | 84.70 Neigh | 0.061037 | 0.061037 | 0.061037 | 0.0 | 6.13 Comm | 0.022522 | 0.022522 | 0.022522 | 0.0 | 2.26 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.07 Other | | 0.06794 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 611906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611906 -409.72708 -409.72708 276.42268 -122.2193 20.40485 931.08248 -409.72708 0 612000 -409.73058 -409.73058 16.662105 25.688684 21.535916 2.7617141 -409.73058 0 612100 -409.73059 -409.73059 8.2905676 7.7510635 3.3495088 13.77113 -409.73059 0 612200 -409.73059 -409.73059 -0.25831196 0.91321439 -1.3401831 -0.34796715 -409.73059 0 612300 -409.73059 -409.73059 0.023758176 0.14576038 0.089933286 -0.16441914 -409.73059 0 612400 -409.73059 -409.73059 0.064237118 0.068967569 0.049805909 0.073937875 -409.73059 0 612500 -409.73059 -409.73059 3.0607995e-05 -0.00019070817 0.00042961578 -0.00014708362 -409.73059 0 612600 -409.73059 -409.73059 5.7248638e-07 1.5694674e-06 5.8320032e-07 -4.3520862e-07 -409.73059 0 612624 -409.73059 -409.73059 2.8848617e-07 2.163193e-07 3.0790912e-07 3.4123011e-07 -409.73059 0 Loop time of 0.813643 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 = -409.72708427 -409.730594713 -409.730594713 Force two-norm initial, final = 0.841569 2.06042e-09 Force max component initial, final = 0.797981 5.15635e-10 Final line search alpha, max atom move = 1 5.15635e-10 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67879 | 0.67879 | 0.67879 | 0.0 | 83.43 Neigh | 0.039876 | 0.039876 | 0.039876 | 0.0 | 4.90 Comm | 0.023782 | 0.023782 | 0.023782 | 0.0 | 2.92 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.10 Other | | 0.07023 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 612624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612624 -409.67682 -409.67682 227.62072 -94.494763 10.136977 767.21995 -409.67682 0 612700 -409.67915 -409.67915 14.552787 14.035295 -11.597796 41.220862 -409.67915 0 612800 -409.67918 -409.67918 1.4120073 6.5592717 -1.804289 -0.51896077 -409.67918 0 612900 -409.67918 -409.67918 0.59206669 0.68566916 0.45866903 0.63186188 -409.67918 0 613000 -409.67918 -409.67918 -0.0039969093 0.013705387 -0.007571161 -0.018124954 -409.67918 0 613100 -409.67918 -409.67918 -2.1410751e-06 1.5250533e-05 -1.2737748e-05 -8.9360105e-06 -409.67918 0 613162 -409.67918 -409.67918 3.5778586e-08 2.7409614e-07 4.3458166e-07 -6.0134204e-07 -409.67918 0 Loop time of 1.05496 on 1 procs for 538 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.676817563 -409.679184397 -409.679184397 Force two-norm initial, final = 0.692236 6.80434e-10 Force max component initial, final = 0.657711 5.15466e-10 Final line search alpha, max atom move = 1 5.15466e-10 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84747 | 0.84747 | 0.84747 | 0.0 | 80.33 Neigh | 0.1016 | 0.1016 | 0.1016 | 0.0 | 9.63 Comm | 0.030438 | 0.030438 | 0.030438 | 0.0 | 2.89 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.05 Other | | 0.07483 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4225 ave 4225 max 4225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 89 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 : 613162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613162 -409.63794 -409.63794 175.82072 -62.682563 -1.9902102 592.13495 -409.63794 0 613200 -409.6393 -409.6393 56.592674 62.625609 48.660388 58.492024 -409.6393 0 613300 -409.63935 -409.63935 -0.25174738 0.27521079 -0.64419222 -0.3862607 -409.63935 0 613400 -409.63935 -409.63935 0.099059296 0.41807554 -0.89042993 0.76953228 -409.63935 0 613500 -409.63935 -409.63935 -0.041665092 -0.66667307 0.54015129 0.0015265078 -409.63935 0 613600 -409.63935 -409.63935 0.0045049631 -0.043474846 0.12469211 -0.067702371 -409.63935 0 613700 -409.63935 -409.63935 8.3487532e-06 6.3324568e-05 -0.00016413518 0.00012585687 -409.63935 0 613800 -409.63935 -409.63935 -4.5876831e-07 3.6860159e-05 -6.2203026e-06 -3.2016161e-05 -409.63935 0 613900 -409.63935 -409.63935 -3.0116865e-08 -4.750927e-08 -1.0388943e-08 -3.2452381e-08 -409.63935 0 613959 -409.63935 -409.63935 -1.4544258e-09 -9.6107742e-10 -5.2077934e-09 1.8055934e-09 -409.63935 0 Loop time of 1.65738 on 1 procs for 797 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.637944785 -409.639353845 -409.639353845 Force two-norm initial, final = 0.533074 6.47122e-12 Force max component initial, final = 0.507724 4.46618e-12 Final line search alpha, max atom move = 1 4.46618e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4171 | 1.4171 | 1.4171 | 0.0 | 85.50 Neigh | 0.045639 | 0.045639 | 0.045639 | 0.0 | 2.75 Comm | 0.023821 | 0.023821 | 0.023821 | 0.0 | 1.44 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.013047 | 0.013047 | 0.013047 | 0.0 | 0.79 Other | | 0.1576 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613959 -409.61037 -409.61037 126.74343 -27.426312 -7.5621505 415.21874 -409.61037 0 614000 -409.61103 -409.61103 14.045981 -18.970136 49.417458 11.69062 -409.61103 0 614100 -409.61107 -409.61107 -1.868029 -2.8277479 -1.6322281 -1.1441111 -409.61107 0 614200 -409.61107 -409.61107 -2.4078759 -1.9082285 -0.70266881 -4.6127305 -409.61107 0 614300 -409.61107 -409.61107 -0.56774795 -0.41959631 -0.41283595 -0.87081158 -409.61107 0 614400 -409.61107 -409.61107 0.063960488 0.061282362 0.10958131 0.021017786 -409.61107 0 614500 -409.61107 -409.61107 0.00035356646 -0.0037830545 0.0045419047 0.00030184914 -409.61107 0 614559 -409.61107 -409.61107 -0.00011744756 0.00032860023 0.0004298489 -0.0011107918 -409.61107 0 Loop time of 1.03327 on 1 procs for 600 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.610370714 -409.611067501 -409.611067501 Force two-norm initial, final = 0.372638 1.06603e-06 Force max component initial, final = 0.356087 9.52566e-07 Final line search alpha, max atom move = 1 9.52566e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8873 | 0.8873 | 0.8873 | 0.0 | 85.87 Neigh | 0.015228 | 0.015228 | 0.015228 | 0.0 | 1.47 Comm | 0.017109 | 0.017109 | 0.017109 | 0.0 | 1.66 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.06 Other | | 0.1129 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614559 -409.59486 -409.59486 75.549853 -2.2893974 -8.1728337 237.11179 -409.59486 0 614600 -409.59508 -409.59508 -2.1827409 -16.230206 -5.344357 15.02634 -409.59508 0 614700 -409.59509 -409.59509 0.073349097 -2.3564049 0.076174969 2.5002772 -409.59509 0 614800 -409.59509 -409.59509 -0.1522848 -0.41104 0.30862738 -0.35444179 -409.59509 0 614900 -409.59509 -409.59509 -0.704771 -0.56040146 -1.1100814 -0.44383017 -409.59509 0 615000 -409.59509 -409.59509 -0.10545192 -0.11657892 -0.13939866 -0.060378188 -409.59509 0 615100 -409.59509 -409.59509 -0.01378514 -0.015506746 -0.014946621 -0.010902053 -409.59509 0 615200 -409.59509 -409.59509 -0.00039861308 -0.00072181255 -0.00010490924 -0.00036911745 -409.59509 0 615300 -409.59509 -409.59509 0.00014697547 0.00010522726 0.00019148558 0.00014421357 -409.59509 0 615400 -409.59509 -409.59509 -4.9817049e-09 -8.8146554e-09 -8.2557671e-09 2.1253077e-09 -409.59509 0 615426 -409.59509 -409.59509 -1.1596842e-08 -2.0638111e-08 1.5836115e-08 -2.9988531e-08 -409.59509 0 Loop time of 1.02757 on 1 procs for 867 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.594859746 -409.595089983 -409.595089983 Force two-norm initial, final = 0.212425 3.42983e-11 Force max component initial, final = 0.203369 2.57204e-11 Final line search alpha, max atom move = 1 2.57204e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89637 | 0.89637 | 0.89637 | 0.0 | 87.23 Neigh | 0.012036 | 0.012036 | 0.012036 | 0.0 | 1.17 Comm | 0.024486 | 0.024486 | 0.024486 | 0.0 | 2.38 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.08 Other | | 0.09364 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615426 -409.59233 -409.59233 22.096907 14.009824 -7.6100099 59.890907 -409.59233 0 615500 -409.59235 -409.59235 2.1777342 5.6306181 -0.13420666 1.036791 -409.59235 0 615600 -409.59235 -409.59235 0.49111127 -0.037460056 0.1518975 1.3588964 -409.59235 0 615700 -409.59235 -409.59235 0.33172104 0.80152573 0.59182575 -0.39818834 -409.59235 0 615800 -409.59235 -409.59235 -0.045902957 -0.045765897 -0.047110003 -0.044832972 -409.59235 0 615900 -409.59235 -409.59235 9.3279267e-06 9.1819649e-06 9.1997141e-06 9.6021013e-06 -409.59235 0 616000 -409.59235 -409.59235 6.5498458e-08 -2.8432937e-07 1.8925795e-07 2.9156679e-07 -409.59235 0 616030 -409.59235 -409.59235 1.2154279e-08 6.7507049e-09 1.4673243e-08 1.5038891e-08 -409.59235 0 Loop time of 0.716721 on 1 procs for 604 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.592331042 -409.592352131 -409.592352131 Force two-norm initial, final = 0.0561341 2.64374e-11 Force max component initial, final = 0.0513715 1.28996e-11 Final line search alpha, max atom move = 1 1.28996e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61675 | 0.61675 | 0.61675 | 0.0 | 86.05 Neigh | 0.0032127 | 0.0032127 | 0.0032127 | 0.0 | 0.45 Comm | 0.016311 | 0.016311 | 0.016311 | 0.0 | 2.28 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.08 Other | | 0.07976 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616030 -409.60285 -409.60285 -31.858684 25.179911 -6.5648409 -114.19112 -409.60285 0 616100 -409.60292 -409.60292 -0.95021661 -0.096960915 0.29975695 -3.0534459 -409.60292 0 616200 -409.60292 -409.60292 -0.58056033 0.41379941 0.12604686 -2.2815273 -409.60292 0 616300 -409.60292 -409.60292 -0.68633785 -0.025561086 -1.0634867 -0.96996573 -409.60292 0 616400 -409.60292 -409.60292 0.17686524 0.65917716 -0.29444112 0.16585969 -409.60292 0 616500 -409.60292 -409.60292 0.00069016709 0.003518644 0.0028493686 -0.0042975113 -409.60292 0 616600 -409.60292 -409.60292 -4.0141288e-08 1.44058e-06 2.6279282e-07 -1.8237966e-06 -409.60292 0 616700 -409.60292 -409.60292 4.6809688e-07 5.6866296e-07 5.177232e-07 3.1790449e-07 -409.60292 0 616755 -409.60292 -409.60292 5.3359009e-08 1.1892111e-07 3.2513189e-08 8.6427272e-09 -409.60292 0 Loop time of 0.725474 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 = -409.60284701 -409.602921205 -409.602921205 Force two-norm initial, final = 0.106693 1.06568e-10 Force max component initial, final = 0.0979495 1.02002e-10 Final line search alpha, max atom move = 1 1.02002e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63442 | 0.63442 | 0.63442 | 0.0 | 87.45 Neigh | 0.0072169 | 0.0072169 | 0.0072169 | 0.0 | 0.99 Comm | 0.019879 | 0.019879 | 0.019879 | 0.0 | 2.74 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.09 Other | | 0.06316 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4246 ave 4246 max 4246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616755 -409.62538 -409.62538 -84.692289 35.936607 -4.3353958 -285.67808 -409.62538 0 616800 -409.62574 -409.62574 -21.366566 15.783402 -37.292544 -42.590555 -409.62574 0 616900 -409.62576 -409.62576 0.15292857 0.15604069 0.19866751 0.1040775 -409.62576 0 617000 -409.62576 -409.62576 0.065138743 0.063728497 0.00027060412 0.13141713 -409.62576 0 617100 -409.62576 -409.62576 0.0085633461 0.012066916 0.017980432 -0.0043573092 -409.62576 0 617200 -409.62576 -409.62576 3.1635699e-07 8.4457561e-06 9.3148113e-06 -1.6811496e-05 -409.62576 0 617300 -409.62576 -409.62576 1.1661284e-09 -2.4646722e-09 2.8394028e-09 3.1236546e-09 -409.62576 0 617301 -409.62576 -409.62576 -1.2079038e-08 -1.7884144e-08 -1.2296703e-08 -6.0562668e-09 -409.62576 0 Loop time of 0.842903 on 1 procs for 546 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.625379917 -409.62576009 -409.62576009 Force two-norm initial, final = 0.259413 1.9483e-11 Force max component initial, final = 0.245038 1.53383e-11 Final line search alpha, max atom move = 1 1.53383e-11 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75445 | 0.75445 | 0.75445 | 0.0 | 89.51 Neigh | 0.023326 | 0.023326 | 0.023326 | 0.0 | 2.77 Comm | 0.016297 | 0.016297 | 0.016297 | 0.0 | 1.93 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.06 Other | | 0.04818 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 617301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617301 -409.65878 -409.65878 -135.75101 55.441411 -4.123625 -458.5708 -409.65878 0 617400 -409.65971 -409.65971 1.083069 -2.1721255 12.866518 -7.4451857 -409.65971 0 617500 -409.65971 -409.65971 0.042399726 0.021198859 -0.051872872 0.15787319 -409.65971 0 617600 -409.65971 -409.65971 -0.017601216 -0.027389677 0.040496801 -0.065910774 -409.65971 0 617700 -409.65971 -409.65971 -0.019423 0.046834122 -0.044293947 -0.060809174 -409.65971 0 617725 -409.65971 -409.65971 0.00034638759 -0.0028467381 0.0064262944 -0.0025403936 -409.65971 0 Loop time of 0.562854 on 1 procs for 424 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.658779173 -409.659713864 -409.659713864 Force two-norm initial, final = 0.414456 9.06682e-06 Force max component initial, final = 0.393303 5.51093e-06 Final line search alpha, max atom move = 1 5.51093e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4598 | 0.4598 | 0.4598 | 0.0 | 81.69 Neigh | 0.024476 | 0.024476 | 0.024476 | 0.0 | 4.35 Comm | 0.041448 | 0.041448 | 0.041448 | 0.0 | 7.36 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.08 Other | | 0.03661 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 53 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 : 617725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617725 -409.70284 -409.70284 -190.51651 77.465314 -10.520212 -638.49463 -409.70284 0 617800 -409.70459 -409.70459 -0.90153434 -0.59180776 -2.2988598 0.18606449 -409.70459 0 617900 -409.70461 -409.70461 2.0569207 2.8198415 0.4271922 2.9237282 -409.70461 0 618000 -409.70461 -409.70461 -0.32995868 -0.54205613 -0.39344437 -0.05437553 -409.70461 0 618100 -409.70461 -409.70461 0.053207487 0.055000637 0.057653115 0.04696871 -409.70461 0 618200 -409.70461 -409.70461 0.00051743044 0.00055426212 0.00050514738 0.00049288181 -409.70461 0 618300 -409.70461 -409.70461 2.960709e-07 3.0156073e-06 3.7184587e-06 -5.8458534e-06 -409.70461 0 618400 -409.70461 -409.70461 2.3362419e-08 2.3249211e-08 4.2483649e-08 4.3543981e-09 -409.70461 0 618416 -409.70461 -409.70461 3.0410169e-09 2.4167123e-09 4.1886016e-09 2.5177367e-09 -409.70461 0 Loop time of 1.40205 on 1 procs for 691 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.702843243 -409.704610497 -409.704610497 Force two-norm initial, final = 0.575357 1.01404e-11 Force max component initial, final = 0.547547 3.59131e-12 Final line search alpha, max atom move = 1 3.59131e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1486 | 1.1486 | 1.1486 | 0.0 | 81.92 Neigh | 0.051305 | 0.051305 | 0.051305 | 0.0 | 3.66 Comm | 0.019642 | 0.019642 | 0.019642 | 0.0 | 1.40 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.05 Other | | 0.1817 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 618416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618416 -409.75851 -409.75851 -251.04867 89.510219 -22.515358 -820.14086 -409.75851 0 618500 -409.76137 -409.76137 -1.9586404 -1.1722995 1.167045 -5.8706665 -409.76137 0 618600 -409.7614 -409.7614 1.8390211 2.0461803 -1.9556178 5.4265007 -409.7614 0 618700 -409.7614 -409.7614 0.021698729 0.028305541 0.014422748 0.022367898 -409.7614 0 618800 -409.7614 -409.7614 -0.00016312936 -0.0004569863 0.00013435223 -0.000166754 -409.7614 0 618900 -409.7614 -409.7614 6.2399979e-07 7.8484507e-07 8.2251467e-07 2.6463963e-07 -409.7614 0 619000 -409.7614 -409.7614 -1.502844e-09 2.2725586e-09 5.2071728e-10 -7.3018079e-09 -409.7614 0 619010 -409.7614 -409.7614 -2.7590638e-09 -3.3216429e-09 -3.6635584e-09 -1.2919902e-09 -409.7614 0 Loop time of 1.27608 on 1 procs for 594 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.758513762 -409.761401487 -409.761401487 Force two-norm initial, final = 0.736753 4.77331e-12 Force max component initial, final = 0.703188 3.14037e-12 Final line search alpha, max atom move = 1 3.14037e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.032 | 1.032 | 1.032 | 0.0 | 80.87 Neigh | 0.068872 | 0.068872 | 0.068872 | 0.0 | 5.40 Comm | 0.030304 | 0.030304 | 0.030304 | 0.0 | 2.37 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.05 Other | | 0.1442 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 619010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619010 -409.82689 -409.82689 -301.79352 102.79103 -30.035499 -978.13609 -409.82689 0 619100 -409.83099 -409.83099 9.8439278 18.731006 9.8537902 0.94698769 -409.83099 0 619200 -409.83103 -409.83103 -0.85691941 0.083441502 -2.0616765 -0.59252324 -409.83103 0 619300 -409.83103 -409.83103 -0.63488523 -1.1026568 0.36321265 -1.1652115 -409.83103 0 619400 -409.83103 -409.83103 0.47966077 0.30843159 0.59801084 0.53253989 -409.83103 0 619500 -409.83103 -409.83103 0.16663472 0.24667974 0.085263762 0.16796065 -409.83103 0 619600 -409.83103 -409.83103 9.4642348e-05 -9.8304003e-06 0.00016978606 0.00012397139 -409.83103 0 619700 -409.83103 -409.83103 5.2968989e-06 2.4454192e-06 9.1449579e-06 4.3003197e-06 -409.83103 0 619800 -409.83103 -409.83103 2.3033904e-07 1.6677342e-07 3.1220437e-07 2.1203934e-07 -409.83103 0 619900 -409.83103 -409.83103 -5.1377587e-09 -3.8009969e-09 -6.84263e-09 -4.7696494e-09 -409.83103 0 Loop time of 1.48412 on 1 procs for 890 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.826890692 -409.831027315 -409.831027315 Force two-norm initial, final = 0.877928 8.43157e-12 Force max component initial, final = 0.838444 5.86373e-12 Final line search alpha, max atom move = 1 5.86373e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2951 | 1.2951 | 1.2951 | 0.0 | 87.26 Neigh | 0.037988 | 0.037988 | 0.037988 | 0.0 | 2.56 Comm | 0.026967 | 0.026967 | 0.026967 | 0.0 | 1.82 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.06 Other | | 0.123 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 619900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619900 -409.90766 -409.90766 -329.81 124.16035 -27.00265 -1086.5877 -409.90766 0 620000 -409.91287 -409.91287 -4.3251767 12.8624 -36.802211 10.964281 -409.91287 0 620100 -409.91289 -409.91289 -2.269262 -4.0047394 2.8623899 -5.6654364 -409.91289 0 620200 -409.9129 -409.9129 -0.5163954 0.54982967 -0.19125219 -1.9077637 -409.9129 0 620300 -409.9129 -409.9129 0.12227082 0.14957437 0.26284759 -0.045609488 -409.9129 0 620400 -409.9129 -409.9129 0.27428411 0.1004664 0.46646695 0.25591897 -409.9129 0 620500 -409.9129 -409.9129 0.046699177 0.035829843 0.022502832 0.081764856 -409.9129 0 620600 -409.9129 -409.9129 0.011164237 0.0067292701 0.024234963 0.0025284769 -409.9129 0 620700 -409.9129 -409.9129 0.00047344965 -0.0039201041 0.0073693805 -0.0020289275 -409.9129 0 620800 -409.9129 -409.9129 1.2149825e-06 2.5759993e-05 -2.0554211e-05 -1.5608341e-06 -409.9129 0 620900 -409.9129 -409.9129 4.2182839e-07 3.7549175e-07 3.2160302e-07 5.6839039e-07 -409.9129 0 620966 -409.9129 -409.9129 -2.981979e-09 4.649446e-10 -4.5436932e-09 -4.8671885e-09 -409.9129 0 Loop time of 1.67943 on 1 procs for 1066 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.907662098 -409.912896567 -409.912896567 Force two-norm initial, final = 0.97703 2.05845e-11 Force max component initial, final = 0.931131 4.39906e-12 Final line search alpha, max atom move = 1 4.39906e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3764 | 1.3764 | 1.3764 | 0.0 | 81.96 Neigh | 0.14914 | 0.14914 | 0.14914 | 0.0 | 8.88 Comm | 0.032506 | 0.032506 | 0.032506 | 0.0 | 1.94 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.06 Other | | 0.1201 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 120 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620966 -409.99841 -409.99841 -340.23011 138.12147 -19.206372 -1139.6054 -409.99841 0 621000 -410.00409 -410.00409 19.193042 39.484807 65.15712 -47.0628 -410.00409 0 621100 -410.0044 -410.0044 -1.8928534 -1.8827872 -2.2814849 -1.5142882 -410.0044 0 621200 -410.0044 -410.0044 -2.7170181 -4.486906 -1.0450118 -2.6191364 -410.0044 0 621300 -410.0044 -410.0044 -0.56947563 -0.21771689 -1.0697017 -0.42100827 -410.0044 0 621400 -410.0044 -410.0044 -0.11288389 -0.149668 -0.067369702 -0.12161397 -410.0044 0 621500 -410.0044 -410.0044 -0.0009928858 -0.0012867421 -0.00077961379 -0.00091230148 -410.0044 0 621600 -410.0044 -410.0044 -1.5495788e-06 1.191894e-06 -2.2405584e-06 -3.6000721e-06 -410.0044 0 621692 -410.0044 -410.0044 4.2582729e-09 2.3136269e-09 4.4683031e-08 -3.4221839e-08 -410.0044 0 Loop time of 0.987642 on 1 procs for 726 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.998406625 -410.004404041 -410.004404041 Force two-norm initial, final = 1.02762 1.31161e-10 Force max component initial, final = 0.976254 3.82668e-11 Final line search alpha, max atom move = 1 3.82668e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82913 | 0.82913 | 0.82913 | 0.0 | 83.95 Neigh | 0.027858 | 0.027858 | 0.027858 | 0.0 | 2.82 Comm | 0.032994 | 0.032994 | 0.032994 | 0.0 | 3.34 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.07 Other | | 0.09685 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 621692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621692 -410.0951 -410.0951 -346.47379 120.88685 -15.203617 -1145.1046 -410.0951 0 621700 -410.0997 -410.0997 109.89009 278.74194 -26.815455 77.743799 -410.0997 0 621800 -410.10145 -410.10145 -4.8025844 -7.400723 -10.340669 3.333639 -410.10145 0 621900 -410.10145 -410.10145 -0.15751525 -0.85617069 -1.2253796 1.6090046 -410.10145 0 622000 -410.10145 -410.10145 -0.1120142 1.6746092 0.25487016 -2.265522 -410.10145 0 622100 -410.10145 -410.10145 -0.34319302 -0.78599118 0.65755371 -0.90114159 -410.10145 0 622200 -410.10145 -410.10145 -0.099731522 0.21199483 -0.29122558 -0.21996381 -410.10145 0 622300 -410.10145 -410.10145 -0.014105982 -0.011545621 -0.013362104 -0.017410221 -410.10145 0 622400 -410.10145 -410.10145 -0.00039218647 -0.01558762 -0.021281941 0.035693002 -410.10145 0 622500 -410.10145 -410.10145 -1.8321677e-07 -2.9141906e-05 4.7316536e-05 -1.872428e-05 -410.10145 0 622600 -410.10145 -410.10145 1.1637097e-05 5.7670138e-06 1.5842661e-05 1.3301617e-05 -410.10145 0 622700 -410.10145 -410.10145 1.6782879e-10 5.485299e-10 2.2724057e-09 -2.3174493e-09 -410.10145 0 622713 -410.10145 -410.10145 8.8906534e-10 2.3983493e-10 2.8274602e-09 -4.0009906e-10 -410.10145 0 Loop time of 1.92535 on 1 procs for 1021 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.095098879 -410.101454662 -410.101454662 Force two-norm initial, final = 1.03375 4.91744e-12 Force max component initial, final = 0.980656 2.4207e-12 Final line search alpha, max atom move = 1 2.4207e-12 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6393 | 1.6393 | 1.6393 | 0.0 | 85.14 Neigh | 0.088196 | 0.088196 | 0.088196 | 0.0 | 4.58 Comm | 0.080934 | 0.080934 | 0.080934 | 0.0 | 4.20 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 0.06 Other | | 0.1156 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 622713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622713 -410.19261 -410.19261 -346.47477 74.144599 -10.468511 -1103.1004 -410.19261 0 622800 -410.19872 -410.19872 20.216115 0.023809745 31.372742 29.251793 -410.19872 0 622900 -410.19879 -410.19879 -1.0522949 -1.7927648 0.0043472088 -1.3684672 -410.19879 0 623000 -410.19879 -410.19879 -1.7062289 -1.7993096 -3.8110802 0.49170302 -410.19879 0 623100 -410.19879 -410.19879 0.00013711734 -1.9314177 0.22598277 1.7058463 -410.19879 0 623200 -410.19879 -410.19879 0.056636811 0.052703961 0.056510486 0.060695986 -410.19879 0 623300 -410.19879 -410.19879 -0.0012246843 0.0068770178 -0.0031675085 -0.0073835623 -410.19879 0 623400 -410.19879 -410.19879 -5.9198376e-05 -0.0001065997 -0.00019492774 0.00012393231 -410.19879 0 623500 -410.19879 -410.19879 9.8541594e-08 1.4934138e-07 6.3461273e-08 8.2822127e-08 -410.19879 0 623577 -410.19879 -410.19879 -2.1370333e-09 -3.4359016e-09 -5.8816217e-09 2.9064233e-09 -410.19879 0 Loop time of 1.13735 on 1 procs for 864 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.192613151 -410.198792378 -410.198792378 Force two-norm initial, final = 0.995426 8.52024e-12 Force max component initial, final = 0.944392 5.03395e-12 Final line search alpha, max atom move = 1 5.03395e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93053 | 0.93053 | 0.93053 | 0.0 | 81.82 Neigh | 0.072109 | 0.072109 | 0.072109 | 0.0 | 6.34 Comm | 0.037823 | 0.037823 | 0.037823 | 0.0 | 3.33 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.09 Other | | 0.09576 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 623577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623577 -410.28459 -410.28459 -327.41376 14.65578 7.280603 -1004.1777 -410.28459 0 623600 -410.28938 -410.28938 -105.97667 104.70185 -102.05029 -320.58157 -410.28938 0 623700 -410.2899 -410.2899 -2.8155645 -1.1811451 -2.0850286 -5.1805199 -410.2899 0 623800 -410.2899 -410.2899 -0.001946774 -0.22433334 0.0037196514 0.21477337 -410.2899 0 623900 -410.28991 -410.28991 0.09551768 0.19475672 0.14726551 -0.055469188 -410.28991 0 624000 -410.28991 -410.28991 0.044532965 0.067630724 0.029262149 0.036706022 -410.28991 0 Loop time of 0.609361 on 1 procs for 423 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.28458963 -410.289905171 -410.289905171 Force two-norm initial, final = 0.906176 7.19703e-05 Force max component initial, final = 0.859447 5.78568e-05 Final line search alpha, max atom move = 1 5.78568e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50247 | 0.50247 | 0.50247 | 0.0 | 82.46 Neigh | 0.045823 | 0.045823 | 0.045823 | 0.0 | 7.52 Comm | 0.016376 | 0.016376 | 0.016376 | 0.0 | 2.69 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.08 Other | | 0.04413 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 624000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624000 -410.36353 -410.36353 -280.62233 -49.37943 43.876487 -836.36405 -410.36353 0 624100 -410.36731 -410.36731 16.744538 21.385464 9.1501765 19.697974 -410.36731 0 624200 -410.36732 -410.36732 2.5684102 2.5472488 3.7304668 1.4275151 -410.36732 0 624300 -410.36732 -410.36732 0.26027259 0.049752128 0.23650939 0.49455625 -410.36732 0 624400 -410.36732 -410.36732 0.0017438676 -0.0011323358 0.012002347 -0.0056384081 -410.36732 0 624450 -410.36732 -410.36732 0.0023901716 0.0028152691 0.0024045341 0.0019507116 -410.36732 0 Loop time of 0.625518 on 1 procs for 450 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.363532563 -410.367323618 -410.367323618 Force two-norm initial, final = 0.757908 3.59122e-06 Force max component initial, final = 0.715625 2.40802e-06 Final line search alpha, max atom move = 1 2.40802e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54138 | 0.54138 | 0.54138 | 0.0 | 86.55 Neigh | 0.030153 | 0.030153 | 0.030153 | 0.0 | 4.82 Comm | 0.01433 | 0.01433 | 0.01433 | 0.0 | 2.29 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.07 Other | | 0.03909 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 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 : 624450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624450 -410.4219 -410.4219 -205.09615 -116.28329 96.57512 -595.58029 -410.4219 0 624500 -410.42384 -410.42384 -8.4019335 4.2116322 2.4076667 -31.8251 -410.42384 0 624600 -410.42389 -410.42389 0.29475252 -3.263099 -1.2104903 5.3578469 -410.42389 0 624700 -410.42389 -410.42389 0.017002692 0.035360606 0.016271268 -0.00062379638 -410.42389 0 624800 -410.42389 -410.42389 0.0020096761 -0.0045599124 0.0077111045 0.002877836 -410.42389 0 624900 -410.42389 -410.42389 1.5344454e-06 2.6281804e-06 3.1069254e-06 -1.1317695e-06 -410.42389 0 624989 -410.42389 -410.42389 2.6555618e-09 2.9847156e-08 -1.5158844e-08 -6.7216258e-09 -410.42389 0 Loop time of 0.762786 on 1 procs for 539 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.421900027 -410.423887236 -410.423887236 Force two-norm initial, final = 0.554728 2.97903e-11 Force max component initial, final = 0.509485 2.55279e-11 Final line search alpha, max atom move = 1 2.55279e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59625 | 0.59625 | 0.59625 | 0.0 | 78.17 Neigh | 0.098508 | 0.098508 | 0.098508 | 0.0 | 12.91 Comm | 0.017239 | 0.017239 | 0.017239 | 0.0 | 2.26 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.01 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.07 Other | | 0.05013 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 624989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624989 -410.45417 -410.45417 -109.62846 -182.49545 156.31452 -302.70446 -410.45417 0 625000 -410.45467 -410.45467 42.590631 28.138814 55.487307 44.145771 -410.45467 0 625100 -410.45475 -410.45475 -3.6493523 1.0060357 -5.7074634 -6.2466293 -410.45475 0 625200 -410.45475 -410.45475 -0.28741694 -1.167314 -0.32640058 0.63146374 -410.45475 0 625300 -410.45475 -410.45475 -0.09851451 -0.11759845 -0.050416527 -0.12752855 -410.45475 0 625400 -410.45475 -410.45475 4.2010581e-05 -0.00018159168 0.00029194475 1.5678677e-05 -410.45475 0 625500 -410.45475 -410.45475 -2.0249407e-07 -1.7748515e-07 -3.7400305e-07 -5.5993998e-08 -410.45475 0 625542 -410.45475 -410.45475 7.3039304e-09 1.1329926e-08 5.318421e-09 5.2634442e-09 -410.45475 0 Loop time of 1.00862 on 1 procs for 553 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.454172629 -410.454752415 -410.454752415 Force two-norm initial, final = 0.344291 1.55517e-11 Force max component initial, final = 0.258904 9.69063e-12 Final line search alpha, max atom move = 1 9.69063e-12 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87116 | 0.87116 | 0.87116 | 0.0 | 86.37 Neigh | 0.020745 | 0.020745 | 0.020745 | 0.0 | 2.06 Comm | 0.045697 | 0.045697 | 0.045697 | 0.0 | 4.53 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.06 Other | | 0.07023 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625542 -410.45898 -410.45898 -12.688718 -243.25769 210.49275 -5.3012174 -410.45898 0 625600 -410.45905 -410.45905 -0.77732093 -0.87300665 -2.7487033 1.2897471 -410.45905 0 625700 -410.45905 -410.45905 3.5179658 4.3876674 3.7074576 2.4587723 -410.45905 0 625800 -410.45905 -410.45905 0.021474448 -0.55153501 0.86688025 -0.25092189 -410.45905 0 625900 -410.45905 -410.45905 0.027630402 1.6597902 0.27309099 -1.84999 -410.45905 0 626000 -410.45905 -410.45905 0.0097500932 0.036333035 0.017335389 -0.024418144 -410.45905 0 626100 -410.45905 -410.45905 0.0075969722 0.0045715334 0.015120099 0.0030992838 -410.45905 0 626195 -410.45905 -410.45905 -4.6685005e-05 -0.00011504933 -2.0757196e-05 -4.2484908e-06 -410.45905 0 Loop time of 0.938602 on 1 procs for 653 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.458980653 -410.459050798 -410.459050798 Force two-norm initial, final = 0.27621 1.56525e-07 Force max component initial, final = 0.208042 9.84125e-08 Final line search alpha, max atom move = 1 9.84125e-08 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85163 | 0.85163 | 0.85163 | 0.0 | 90.73 Neigh | 0.0012672 | 0.0012672 | 0.0012672 | 0.0 | 0.14 Comm | 0.019625 | 0.019625 | 0.019625 | 0.0 | 2.09 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.08 Other | | 0.0652 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626195 -410.4396 -410.4396 66.032367 -294.17318 247.91753 244.35275 -410.4396 0 626200 -410.43987 -410.43987 -94.581187 -197.7123 -4.5106254 -81.520634 -410.43987 0 626300 -410.43997 -410.43997 -0.28962496 0.39670966 -0.46462306 -0.80096147 -410.43997 0 626400 -410.43997 -410.43997 0.01913981 0.039369359 -0.025300355 0.043350427 -410.43997 0 626500 -410.43997 -410.43997 -3.3820393e-05 -0.00027143665 5.8488983e-05 0.00011148648 -410.43997 0 626536 -410.43997 -410.43997 -0.00094683389 -0.0013217234 5.1188436e-05 -0.0015699667 -410.43997 0 Loop time of 0.774846 on 1 procs for 341 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.439600501 -410.439968026 -410.439968026 Force two-norm initial, final = 0.396433 1.76127e-06 Force max component initial, final = 0.251584 1.34257e-06 Final line search alpha, max atom move = 1 1.34257e-06 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69356 | 0.69356 | 0.69356 | 0.0 | 89.51 Neigh | 0.022708 | 0.022708 | 0.022708 | 0.0 | 2.93 Comm | 0.010805 | 0.010805 | 0.010805 | 0.0 | 1.39 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.05 Other | | 0.04729 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19770 ave 19770 max 19770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19770 Ave neighs/atom = 170.431 Neighbor list builds = 18 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 : 626536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626536 -410.40232 -410.40232 117.70907 -328.76403 263.43693 418.45429 -410.40232 0 626600 -410.40328 -410.40328 1.7035105 4.2720634 1.1630254 -0.32455727 -410.40328 0 626700 -410.40329 -410.40329 1.3933546 1.9891817 1.1170852 1.073797 -410.40329 0 626800 -410.40329 -410.40329 0.0024792227 -0.024633319 0.028708029 0.0033629581 -410.40329 0 626900 -410.40329 -410.40329 7.0979449e-05 -0.00062378469 0.0011518235 -0.00031510051 -410.40329 0 627000 -410.40329 -410.40329 2.0925311e-05 7.9044955e-06 1.2242719e-05 4.2628719e-05 -410.40329 0 627100 -410.40329 -410.40329 1.1982958e-06 1.097121e-06 1.2518584e-06 1.2459079e-06 -410.40329 0 627103 -410.40329 -410.40329 3.6539592e-08 1.044101e-08 3.1159296e-09 9.6061837e-08 -410.40329 0 Loop time of 0.845881 on 1 procs for 567 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.402323622 -410.40329425 -410.40329425 Force two-norm initial, final = 0.523382 1.38943e-10 Force max component initial, final = 0.357889 8.21489e-11 Final line search alpha, max atom move = 1 8.21489e-11 Iterations, force evaluations = 567 1133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73424 | 0.73424 | 0.73424 | 0.0 | 86.80 Neigh | 0.039233 | 0.039233 | 0.039233 | 0.0 | 4.64 Comm | 0.018001 | 0.018001 | 0.018001 | 0.0 | 2.13 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.07 Other | | 0.05367 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 627103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627103 -410.3543 -410.3543 148.98297 -334.72129 259.78274 521.88747 -410.3543 0 627200 -410.35575 -410.35575 1.8142422 2.8704058 -11.980269 14.55259 -410.35575 0 627300 -410.35575 -410.35575 -1.2768515 -1.7627277 0.63309419 -2.700921 -410.35575 0 627400 -410.35575 -410.35575 -0.040399243 0.42468032 0.23189955 -0.77777761 -410.35575 0 627500 -410.35575 -410.35575 0.0010548045 0.025005349 -0.014743839 -0.0070970971 -410.35575 0 627600 -410.35575 -410.35575 4.394109e-06 -3.1697846e-05 5.7363338e-06 3.914384e-05 -410.35575 0 627700 -410.35575 -410.35575 9.3763303e-07 7.5868454e-08 2.1805043e-06 5.5652631e-07 -410.35575 0 627781 -410.35575 -410.35575 -6.0796639e-10 4.0189783e-09 2.9247036e-09 -8.7675811e-09 -410.35575 0 Loop time of 0.771027 on 1 procs for 678 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 = -410.354297388 -410.355752971 -410.355752971 Force two-norm initial, final = 0.596592 1.90017e-11 Force max component initial, final = 0.446389 7.49823e-12 Final line search alpha, max atom move = 1 7.49823e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63737 | 0.63737 | 0.63737 | 0.0 | 82.67 Neigh | 0.047019 | 0.047019 | 0.047019 | 0.0 | 6.10 Comm | 0.021628 | 0.021628 | 0.021628 | 0.0 | 2.81 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.10 Other | | 0.06413 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 627781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627781 -410.30228 -410.30228 170.77879 -300.16375 241.19378 571.30635 -410.30228 0 627800 -410.30379 -410.30379 26.844749 18.227267 84.933485 -22.626504 -410.30379 0 627900 -410.30394 -410.30394 2.5379813 2.3269013 2.5619621 2.7250806 -410.30394 0 628000 -410.30394 -410.30394 0.032482505 0.087770249 -0.028189939 0.037867206 -410.30394 0 628100 -410.30394 -410.30394 0.024597968 -0.037475632 0.086847229 0.024422308 -410.30394 0 628200 -410.30394 -410.30394 0.00080043541 0.00079876314 0.00083802926 0.00076451381 -410.30394 0 628270 -410.30394 -410.30394 -1.2205114e-07 -5.2850015e-06 9.3585052e-06 -4.4396571e-06 -410.30394 0 Loop time of 0.614047 on 1 procs for 489 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 = -410.30227871 -410.303937856 -410.303937856 Force two-norm initial, final = 0.613745 1.00618e-08 Force max component initial, final = 0.48871 8.00543e-09 Final line search alpha, max atom move = 1 8.00543e-09 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51586 | 0.51586 | 0.51586 | 0.0 | 84.01 Neigh | 0.029303 | 0.029303 | 0.029303 | 0.0 | 4.77 Comm | 0.017126 | 0.017126 | 0.017126 | 0.0 | 2.79 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.09 Other | | 0.05112 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 628270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628270 -410.25202 -410.25202 189.89514 -219.06335 212.18189 576.56688 -410.25202 0 628300 -410.25353 -410.25353 -2.5390722 7.9950331 -8.1938646 -7.418385 -410.25353 0 628400 -410.2536 -410.2536 1.2746363 3.5143149 -1.8889296 2.1985237 -410.2536 0 628500 -410.2536 -410.2536 0.45531132 -0.24199378 0.64032206 0.96760567 -410.2536 0 628600 -410.2536 -410.2536 0.45698574 0.47684851 1.0327564 -0.13864768 -410.2536 0 628700 -410.2536 -410.2536 -0.0077876782 -0.0056082816 -0.010038975 -0.007715778 -410.2536 0 628800 -410.2536 -410.2536 -5.9705449e-07 6.1066345e-06 -4.9228234e-06 -2.9749745e-06 -410.2536 0 628900 -410.2536 -410.2536 4.748437e-08 1.7748175e-07 3.3712794e-08 -6.8741431e-08 -410.2536 0 628962 -410.2536 -410.2536 1.4367916e-08 1.5140955e-08 2.0386347e-08 7.5764461e-09 -410.2536 0 Loop time of 1.08016 on 1 procs for 692 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.25201762 -410.253603275 -410.253603275 Force two-norm initial, final = 0.582488 3.56872e-11 Force max component initial, final = 0.493271 1.74421e-11 Final line search alpha, max atom move = 1 1.74421e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92848 | 0.92848 | 0.92848 | 0.0 | 85.96 Neigh | 0.053997 | 0.053997 | 0.053997 | 0.0 | 5.00 Comm | 0.022195 | 0.022195 | 0.022195 | 0.0 | 2.05 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.08 Other | | 0.07444 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 628962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628962 -410.20793 -410.20793 202.51535 -109.10465 177.03564 539.61507 -410.20793 0 629000 -410.20917 -410.20917 10.166874 7.7816576 11.215783 11.50318 -410.20917 0 629100 -410.20923 -410.20923 0.84529784 2.2714375 1.0783787 -0.8139226 -410.20923 0 629200 -410.20923 -410.20923 -0.47288164 -0.14265517 -0.86803351 -0.40795625 -410.20923 0 629300 -410.20923 -410.20923 -0.5608723 -0.88704955 -0.23065322 -0.56491413 -410.20923 0 629400 -410.20923 -410.20923 0.0082696889 0.0096664181 0.0086715066 0.006471142 -410.20923 0 629500 -410.20923 -410.20923 4.6957606e-06 1.4236287e-05 -1.4891389e-05 1.4742384e-05 -410.20923 0 629521 -410.20923 -410.20923 2.3618103e-06 3.8683858e-06 3.0589208e-06 1.5812442e-07 -410.20923 0 Loop time of 0.853845 on 1 procs for 559 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.207927188 -410.209228824 -410.209228824 Force two-norm initial, final = 0.516992 1.22548e-08 Force max component initial, final = 0.461722 3.31084e-09 Final line search alpha, max atom move = 1 3.31084e-09 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74442 | 0.74442 | 0.74442 | 0.0 | 87.18 Neigh | 0.039765 | 0.039765 | 0.039765 | 0.0 | 4.66 Comm | 0.017641 | 0.017641 | 0.017641 | 0.0 | 2.07 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.07 Other | | 0.0513 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 629521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629521 -410.17302 -410.17302 198.25173 -4.4256278 138.02174 461.15907 -410.17302 0 629600 -410.17392 -410.17392 -0.72898663 -0.92638211 -1.5730389 0.31246115 -410.17392 0 629700 -410.17392 -410.17392 0.50551926 1.2998175 0.17616832 0.040571941 -410.17392 0 629800 -410.17392 -410.17392 -0.087157443 -0.25785931 -0.05432655 0.050713526 -410.17392 0 629900 -410.17392 -410.17392 0.054426451 0.046110487 0.06564341 0.051525457 -410.17392 0 630000 -410.17392 -410.17392 3.9661079e-05 3.871968e-05 3.8871635e-05 4.1391923e-05 -410.17392 0 630100 -410.17392 -410.17392 -1.8135954e-08 -4.9632684e-08 -6.1627304e-10 -4.1589046e-09 -410.17392 0 630131 -410.17392 -410.17392 1.0629441e-09 -2.9165653e-09 -2.6094948e-10 6.3663469e-09 -410.17392 0 Loop time of 0.878978 on 1 procs for 610 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.173023203 -410.173918232 -410.173918232 Force two-norm initial, final = 0.42966 9.43638e-12 Force max component initial, final = 0.394651 5.44805e-12 Final line search alpha, max atom move = 1 5.44805e-12 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74065 | 0.74065 | 0.74065 | 0.0 | 84.26 Neigh | 0.019727 | 0.019727 | 0.019727 | 0.0 | 2.24 Comm | 0.019155 | 0.019155 | 0.019155 | 0.0 | 2.18 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.07 Other | | 0.09868 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630131 -410.14909 -410.14909 163.55787 51.541607 94.21693 344.91507 -410.14909 0 630200 -410.14955 -410.14955 0.87378989 -2.2500985 2.9706132 1.900855 -410.14955 0 630300 -410.14955 -410.14955 0.99193712 1.4609682 1.9130855 -0.39824236 -410.14955 0 630400 -410.14955 -410.14955 0.59736197 1.5175889 0.61121812 -0.33672108 -410.14955 0 630500 -410.14955 -410.14955 -1.8898488 0.28292749 -0.69412113 -5.2583528 -410.14955 0 630600 -410.14955 -410.14955 -0.22473414 -0.12072015 -0.19213189 -0.36135038 -410.14955 0 630700 -410.14955 -410.14955 -0.21323 0.061600401 -0.49154369 -0.20974671 -410.14955 0 630800 -410.14955 -410.14955 -0.010785768 -0.0080944221 -0.01998079 -0.0042820923 -410.14955 0 630900 -410.14955 -410.14955 -0.0016386855 -0.00094658581 -0.0025219702 -0.0014475005 -410.14955 0 631000 -410.14955 -410.14955 -1.4364861e-05 -2.6228425e-05 -8.4540274e-06 -8.4121313e-06 -410.14955 0 631100 -410.14955 -410.14955 2.0701337e-08 5.6606669e-08 2.0718589e-08 -1.5221248e-08 -410.14955 0 631154 -410.14955 -410.14955 -2.5743421e-09 -3.8711006e-09 -3.7571946e-09 -9.4731146e-11 -410.14955 0 Loop time of 1.62458 on 1 procs for 1023 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.149087972 -410.149552784 -410.149552784 Force two-norm initial, final = 0.320738 6.03277e-12 Force max component initial, final = 0.295216 3.31368e-12 Final line search alpha, max atom move = 1 3.31368e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4235 | 1.4235 | 1.4235 | 0.0 | 87.62 Neigh | 0.015857 | 0.015857 | 0.015857 | 0.0 | 0.98 Comm | 0.05143 | 0.05143 | 0.05143 | 0.0 | 3.17 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.0011027 | 0.0011027 | 0.0011027 | 0.0 | 0.07 Other | | 0.1325 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 631154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631154 -410.13692 -410.13692 98.826017 47.845234 45.387561 203.24526 -410.13692 0 631200 -410.13705 -410.13705 -14.734574 -7.1254811 -7.4900254 -29.588215 -410.13705 0 631300 -410.13706 -410.13706 -0.46900362 -2.2953144 -0.17252937 1.0608328 -410.13706 0 631400 -410.13706 -410.13706 1.2753072 0.9121664 2.0894852 0.82426984 -410.13706 0 631500 -410.13706 -410.13706 -0.27592201 0.050920105 -0.49078445 -0.38790169 -410.13706 0 631600 -410.13706 -410.13706 -8.5342782e-05 -5.4988769e-05 -6.5936168e-05 -0.00013510341 -410.13706 0 631700 -410.13706 -410.13706 2.5643557e-06 2.4161678e-06 2.4306645e-06 2.8462349e-06 -410.13706 0 631800 -410.13706 -410.13706 -1.0691477e-08 -3.5567626e-08 2.1612848e-08 -1.8119653e-08 -410.13706 0 631822 -410.13706 -410.13706 -3.339464e-08 -2.1835926e-08 -4.2428017e-08 -3.5919977e-08 -410.13706 0 Loop time of 0.941463 on 1 procs for 668 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.136920399 -410.1370568 -410.1370568 Force two-norm initial, final = 0.187841 5.12838e-11 Force max component initial, final = 0.173981 3.63225e-11 Final line search alpha, max atom move = 1 3.63225e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80778 | 0.80778 | 0.80778 | 0.0 | 85.80 Neigh | 0.027191 | 0.027191 | 0.027191 | 0.0 | 2.89 Comm | 0.018102 | 0.018102 | 0.018102 | 0.0 | 1.92 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.07 Other | | 0.08762 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 27 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631822 -410.13659 -410.13659 19.721411 12.931975 -5.0703888 51.302648 -410.13659 0 631900 -410.1366 -410.1366 -0.78593268 -0.69784052 -0.95810914 -0.70184837 -410.1366 0 632000 -410.1366 -410.1366 -0.5498136 -0.79510214 -0.68527069 -0.16906797 -410.1366 0 632100 -410.1366 -410.1366 -0.55535178 -0.46969914 -0.41051463 -0.78584157 -410.1366 0 632200 -410.1366 -410.1366 0.17179329 -0.021541411 0.26246711 0.27445416 -410.1366 0 632300 -410.1366 -410.1366 0.0022402438 -0.0099885087 0.0067082495 0.010000991 -410.1366 0 632400 -410.1366 -410.1366 0.00016923882 0.00039014574 7.1882604e-05 4.5688121e-05 -410.1366 0 632500 -410.1366 -410.1366 -4.0000346e-07 3.3996615e-07 -1.9676993e-07 -1.3432066e-06 -410.1366 0 632600 -410.1366 -410.1366 -1.9516968e-09 1.2902716e-08 -1.1720304e-08 -7.0375022e-09 -410.1366 0 632615 -410.1366 -410.1366 -4.9658399e-09 -7.6799499e-09 -3.2200722e-09 -3.9974977e-09 -410.1366 0 Loop time of 0.983294 on 1 procs for 793 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.136590184 -410.136604522 -410.136604522 Force two-norm initial, final = 0.0480277 1.33623e-11 Force max component initial, final = 0.0439192 6.57472e-12 Final line search alpha, max atom move = 1 6.57472e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87636 | 0.87636 | 0.87636 | 0.0 | 89.13 Neigh | 0.0043066 | 0.0043066 | 0.0043066 | 0.0 | 0.44 Comm | 0.021783 | 0.021783 | 0.021783 | 0.0 | 2.22 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.08 Other | | 0.07992 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632615 -410.14771 -410.14771 -57.157042 -18.035581 -52.723798 -100.71175 -410.14771 0 632700 -410.14784 -410.14784 0.44046515 3.4946215 -2.9524709 0.77924485 -410.14784 0 632800 -410.14784 -410.14784 -0.058743624 0.40818723 -0.96643229 0.38201419 -410.14784 0 632900 -410.14784 -410.14784 -0.015169502 0.016978988 -0.11815744 0.055669949 -410.14784 0 633000 -410.14784 -410.14784 0.037971263 0.035206805 0.015810522 0.062896463 -410.14784 0 633100 -410.14784 -410.14784 -4.7726395e-05 -1.4342909e-05 -2.4840433e-05 -0.00010399584 -410.14784 0 633197 -410.14784 -410.14784 -2.5949779e-08 -5.0554125e-08 -1.0492158e-08 -1.6803054e-08 -410.14784 0 Loop time of 0.811441 on 1 procs for 582 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.147712691 -410.147841919 -410.147841919 Force two-norm initial, final = 0.111511 5.05387e-11 Force max component initial, final = 0.0862185 4.32773e-11 Final line search alpha, max atom move = 1 4.32773e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72385 | 0.72385 | 0.72385 | 0.0 | 89.21 Neigh | 0.0077558 | 0.0077558 | 0.0077558 | 0.0 | 0.96 Comm | 0.015568 | 0.015568 | 0.015568 | 0.0 | 1.92 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.07 Other | | 0.06363 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 633197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633197 -410.16955 -410.16955 -115.88688 -9.3726719 -94.574184 -243.71378 -410.16955 0 633200 -410.16967 -410.16967 239.55522 -59.471433 342.80553 435.33155 -410.16967 0 633300 -410.16999 -410.16999 -2.0660352 -8.3661527 1.1306678 1.0373793 -410.16999 0 633400 -410.16999 -410.16999 -1.8745981 -2.5129222 -0.77184419 -2.3390279 -410.16999 0 633500 -410.16999 -410.16999 -0.15290563 -0.16017186 -0.14614007 -0.15240495 -410.16999 0 633600 -410.16999 -410.16999 0.010581567 -0.016509208 -0.052487887 0.1007418 -410.16999 0 633700 -410.16999 -410.16999 -0.00045457632 -0.00037648852 -0.00010708331 -0.00088015714 -410.16999 0 633800 -410.16999 -410.16999 2.0630958e-05 2.2360106e-05 2.0667311e-05 1.8865459e-05 -410.16999 0 633900 -410.16999 -410.16999 1.1046363e-07 -2.4188419e-07 -2.0199985e-07 7.7527492e-07 -410.16999 0 634000 -410.16999 -410.16999 1.5642473e-09 -7.5639424e-09 -3.1163322e-09 1.5373017e-08 -410.16999 0 634032 -410.16999 -410.16999 9.8915375e-09 1.0212717e-08 1.3065249e-08 6.3966463e-09 -410.16999 0 Loop time of 1.16008 on 1 procs for 835 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.16955276 -410.169991215 -410.169991215 Force two-norm initial, final = 0.241468 1.66884e-11 Force max component initial, final = 0.208631 1.11836e-11 Final line search alpha, max atom move = 1 1.11836e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0135 | 1.0135 | 1.0135 | 0.0 | 87.36 Neigh | 0.012121 | 0.012121 | 0.012121 | 0.0 | 1.04 Comm | 0.039696 | 0.039696 | 0.039696 | 0.0 | 3.42 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.08 Other | | 0.09366 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 634032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634032 -410.201 -410.201 -149.19373 51.795733 -130.8101 -368.56682 -410.201 0 634100 -410.20183 -410.20183 -23.680002 -6.4694335 -20.81985 -43.750722 -410.20183 0 634200 -410.20185 -410.20185 -0.35614887 0.22586759 -0.21053819 -1.083776 -410.20185 0 634300 -410.20185 -410.20185 -0.8683334 -0.96075551 -0.089404636 -1.5548401 -410.20185 0 634400 -410.20185 -410.20185 -0.28389408 -0.41115795 -0.15360987 -0.28691443 -410.20185 0 634500 -410.20185 -410.20185 6.0181151e-05 0.00018636608 0.00082472869 -0.00083055132 -410.20185 0 634512 -410.20185 -410.20185 -0.00023674982 -0.00054470179 -0.00020300756 3.7459886e-05 -410.20185 0 Loop time of 0.690877 on 1 procs for 480 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.201001017 -410.201854281 -410.201854281 Force two-norm initial, final = 0.358739 5.11819e-07 Force max component initial, final = 0.315482 4.66162e-07 Final line search alpha, max atom move = 1 4.66162e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54492 | 0.54492 | 0.54492 | 0.0 | 78.87 Neigh | 0.080911 | 0.080911 | 0.080911 | 0.0 | 11.71 Comm | 0.016504 | 0.016504 | 0.016504 | 0.0 | 2.39 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.08 Other | | 0.04789 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 72 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 : 634512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634512 -410.24039 -410.24039 -166.01094 135.21562 -164.33925 -468.9092 -410.24039 0 634600 -410.24165 -410.24165 2.3865795 9.0409282 -8.7113655 6.8301759 -410.24165 0 634700 -410.24167 -410.24167 -1.2734405 -0.99047593 -0.6859158 -2.1439297 -410.24167 0 634800 -410.24167 -410.24167 -0.16120807 -0.10494886 -0.27506025 -0.1036151 -410.24167 0 634900 -410.24167 -410.24167 -0.0013197612 0.011534962 -0.01854946 0.0030552138 -410.24167 0 635000 -410.24167 -410.24167 -0.0028557096 0.017414677 0.0006064228 -0.026588228 -410.24167 0 635100 -410.24167 -410.24167 -0.00014087672 -0.00053545109 -6.2970969e-07 0.00011345063 -410.24167 0 635194 -410.24167 -410.24167 -0.0012176616 -0.0010561975 -0.00027366219 -0.002323125 -410.24167 0 Loop time of 0.824956 on 1 procs for 682 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.24038649 -410.24166829 -410.24166829 Force two-norm initial, final = 0.463504 2.21435e-06 Force max component initial, final = 0.401321 1.98842e-06 Final line search alpha, max atom move = 1 1.98842e-06 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68952 | 0.68952 | 0.68952 | 0.0 | 83.58 Neigh | 0.035926 | 0.035926 | 0.035926 | 0.0 | 4.35 Comm | 0.024216 | 0.024216 | 0.024216 | 0.0 | 2.94 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.10 Other | | 0.07437 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 635194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635194 -410.28511 -410.28511 -173.55187 209.53166 -196.01928 -534.16798 -410.28511 0 635200 -410.28625 -410.28625 132.8921 151.92962 189.83256 56.914117 -410.28625 0 635300 -410.28672 -410.28672 -15.480909 -31.136428 -26.423827 11.117528 -410.28672 0 635400 -410.28672 -410.28672 0.61193456 0.74444167 -0.032113926 1.1234759 -410.28672 0 635500 -410.28672 -410.28672 0.53295228 0.7194911 0.07798445 0.80138129 -410.28672 0 635600 -410.28672 -410.28672 -0.025453415 0.24429624 0.58141748 -0.90207397 -410.28672 0 635700 -410.28672 -410.28672 -0.0016228463 -0.0012335325 -0.0022773867 -0.0013576197 -410.28672 0 635800 -410.28672 -410.28672 -1.7100767e-07 -4.1246527e-07 -2.3340734e-07 1.3284959e-07 -410.28672 0 635862 -410.28672 -410.28672 -1.2703667e-08 8.24269e-08 6.2565942e-08 -1.8310384e-07 -410.28672 0 Loop time of 0.844075 on 1 procs for 668 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.285113358 -410.286718814 -410.286718814 Force two-norm initial, final = 0.541872 3.41666e-10 Force max component initial, final = 0.457108 1.56707e-10 Final line search alpha, max atom move = 1 1.56707e-10 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71399 | 0.71399 | 0.71399 | 0.0 | 84.59 Neigh | 0.021934 | 0.021934 | 0.021934 | 0.0 | 2.60 Comm | 0.020894 | 0.020894 | 0.020894 | 0.0 | 2.48 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.09 Other | | 0.08637 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 635862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635862 -410.33123 -410.33123 -170.36106 259.6273 -223.38734 -547.32314 -410.33123 0 635900 -410.33278 -410.33278 -24.542384 -23.576757 -9.5779216 -40.472472 -410.33278 0 636000 -410.33289 -410.33289 2.9954578 2.956231 4.0018893 2.0282531 -410.33289 0 636100 -410.33289 -410.33289 2.9823992 1.6995817 4.9363069 2.3113088 -410.33289 0 636200 -410.33289 -410.33289 0.45460635 0.46528072 0.39028209 0.50825624 -410.33289 0 636300 -410.33289 -410.33289 -0.54436561 -0.46934247 -0.74088436 -0.42287 -410.33289 0 636400 -410.33289 -410.33289 -0.0040453287 -0.0044044664 -0.0026823074 -0.0050492123 -410.33289 0 636500 -410.33289 -410.33289 0.00029446836 0.00018189325 0.00030063125 0.00040088057 -410.33289 0 636600 -410.33289 -410.33289 7.2895962e-07 -7.3569192e-06 -1.6872278e-06 1.1231026e-05 -410.33289 0 636700 -410.33289 -410.33289 -3.754967e-08 -1.9743197e-08 -6.9806308e-08 -2.3099504e-08 -410.33289 0 636717 -410.33289 -410.33289 1.3390822e-08 6.1034062e-09 1.0640713e-08 2.3428347e-08 -410.33289 0 Loop time of 1.54989 on 1 procs for 855 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.331227311 -410.332892391 -410.332892391 Force two-norm initial, final = 0.57392 2.29227e-11 Force max component initial, final = 0.468292 2.00481e-11 Final line search alpha, max atom move = 1 2.00481e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3341 | 1.3341 | 1.3341 | 0.0 | 86.07 Neigh | 0.051067 | 0.051067 | 0.051067 | 0.0 | 3.29 Comm | 0.035089 | 0.035089 | 0.035089 | 0.0 | 2.26 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.06 Other | | 0.1285 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 636717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636717 -410.37306 -410.37306 -146.4461 287.97276 -241.0982 -486.21285 -410.37306 0 636800 -410.37434 -410.37434 -16.019547 -9.2150061 -19.180681 -19.662954 -410.37434 0 636900 -410.37437 -410.37437 -8.8671054 -10.541234 -6.149822 -9.91026 -410.37437 0 637000 -410.37439 -410.37439 -6.4584804 -4.763511 -2.004997 -12.606933 -410.37439 0 637100 -410.37439 -410.37439 -0.57033422 -0.92527028 -0.26857744 -0.51715494 -410.37439 0 637200 -410.37439 -410.37439 -0.00056939057 -0.00067755518 -0.00076063352 -0.00026998302 -410.37439 0 637300 -410.37439 -410.37439 -5.212137e-06 5.2241249e-06 -1.7479391e-05 -3.3811444e-06 -410.37439 0 637400 -410.37439 -410.37439 1.1360621e-07 -4.654426e-07 5.8089828e-07 2.2536297e-07 -410.37439 0 637458 -410.37439 -410.37439 4.429926e-09 4.8623205e-09 6.4131743e-09 2.0142832e-09 -410.37439 0 Loop time of 1.2048 on 1 procs for 741 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.37306468 -410.374394655 -410.374394655 Force two-norm initial, final = 0.543086 1.08271e-11 Force max component initial, final = 0.415942 5.48642e-12 Final line search alpha, max atom move = 1 5.48642e-12 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98686 | 0.98686 | 0.98686 | 0.0 | 81.91 Neigh | 0.090884 | 0.090884 | 0.090884 | 0.0 | 7.54 Comm | 0.028585 | 0.028585 | 0.028585 | 0.0 | 2.37 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.07 Other | | 0.09749 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 637458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637458 -410.40346 -410.40346 -93.537873 298.35018 -243.87741 -335.08638 -410.40346 0 637500 -410.40412 -410.40412 -18.307148 -24.410164 1.5758003 -32.087081 -410.40412 0 637600 -410.40414 -410.40414 0.90673901 0.36872479 1.9134158 0.43807639 -410.40414 0 637700 -410.40414 -410.40414 0.49463211 0.17207805 0.59064371 0.72117457 -410.40414 0 637800 -410.40414 -410.40414 0.62925662 1.1920879 0.31472865 0.38095334 -410.40414 0 637900 -410.40414 -410.40414 0.01430744 0.0046328651 -0.0010058613 0.039295317 -410.40414 0 638000 -410.40414 -410.40414 0.0059033574 -0.0022563794 0.018519019 0.001447433 -410.40414 0 638100 -410.40414 -410.40414 0.0016611885 0.0037731357 -0.0013981215 0.0026085514 -410.40414 0 638200 -410.40414 -410.40414 1.2022216e-07 -8.5293699e-07 1.8985447e-06 -6.8494118e-07 -410.40414 0 638261 -410.40414 -410.40414 1.3105702e-08 8.3260721e-09 1.8679896e-08 1.2311138e-08 -410.40414 0 Loop time of 0.885299 on 1 procs for 803 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 = -410.403461014 -410.404142952 -410.404142952 Force two-norm initial, final = 0.447161 5.33762e-11 Force max component initial, final = 0.286619 1.59796e-11 Final line search alpha, max atom move = 1 1.59796e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75413 | 0.75413 | 0.75413 | 0.0 | 85.18 Neigh | 0.026018 | 0.026018 | 0.026018 | 0.0 | 2.94 Comm | 0.024965 | 0.024965 | 0.024965 | 0.0 | 2.82 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.09 Other | | 0.07916 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638261 -410.41489 -410.41489 -11.975733 287.83557 -226.75826 -97.004508 -410.41489 0 638300 -410.41502 -410.41502 -4.5396051 -1.6737042 -5.8951886 -6.0499226 -410.41502 0 638400 -410.41502 -410.41502 -4.4205461 -3.6001417 -2.643478 -7.0180185 -410.41502 0 638500 -410.41503 -410.41503 -0.16373228 -0.1990937 -0.28910897 -0.0029941755 -410.41503 0 638600 -410.41503 -410.41503 -0.027038148 -0.036760065 -0.013805566 -0.030548813 -410.41503 0 638700 -410.41503 -410.41503 -0.0027843446 -0.0022937105 -0.0019997989 -0.0040595245 -410.41503 0 638800 -410.41503 -410.41503 -2.0085906e-05 -0.00010863442 -0.00017279587 0.00022117258 -410.41503 0 638900 -410.41503 -410.41503 6.0122162e-06 7.1094428e-06 7.1292936e-06 3.7979122e-06 -410.41503 0 639000 -410.41503 -410.41503 -3.3375109e-08 -1.2276933e-07 5.7615159e-08 -3.4971159e-08 -410.41503 0 639051 -410.41503 -410.41503 -4.0230047e-09 -1.5772453e-08 -1.1486151e-09 4.8520544e-09 -410.41503 0 Loop time of 1.1779 on 1 procs for 790 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.414890976 -410.415027745 -410.415027745 Force two-norm initial, final = 0.326183 1.42532e-11 Force max component initial, final = 0.246182 1.34864e-11 Final line search alpha, max atom move = 1 1.34864e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0258 | 1.0258 | 1.0258 | 0.0 | 87.08 Neigh | 0.0062995 | 0.0062995 | 0.0062995 | 0.0 | 0.53 Comm | 0.024059 | 0.024059 | 0.024059 | 0.0 | 2.04 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.07 Other | | 0.1208 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 639051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639051 -410.40162 -410.40162 88.175507 252.7885 -189.72129 201.4593 -410.40162 0 639100 -410.40189 -410.40189 -3.81956 -1.5179037 0.040140011 -9.9809164 -410.40189 0 639200 -410.40189 -410.40189 -0.91769923 -1.1506566 -2.8970033 1.2945623 -410.40189 0 639300 -410.40189 -410.40189 -0.18872676 -0.41900706 -0.30470904 0.15753582 -410.40189 0 639400 -410.40189 -410.40189 -0.80119495 -1.093414 -1.4744112 0.16424034 -410.40189 0 639500 -410.40189 -410.40189 -0.0031725584 -0.16070282 -0.026050494 0.17723564 -410.40189 0 639600 -410.40189 -410.40189 -0.0096934929 -0.0083811601 -0.012141397 -0.0085579217 -410.40189 0 639700 -410.40189 -410.40189 -0.00034899632 -0.00041504582 -0.00025594429 -0.00037599887 -410.40189 0 639800 -410.40189 -410.40189 -3.5750702e-08 1.4391308e-06 -2.6194436e-06 1.0730607e-06 -410.40189 0 639900 -410.40189 -410.40189 -4.1398762e-08 -2.5582976e-08 -6.5005949e-08 -3.3607362e-08 -410.40189 0 639936 -410.40189 -410.40189 5.3727762e-10 1.0274486e-10 9.0551607e-09 -7.5460727e-09 -410.40189 0 Loop time of 1.19715 on 1 procs for 885 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.401621977 -410.401893753 -410.401893753 Force two-norm initial, final = 0.326365 1.02293e-11 Force max component initial, final = 0.216203 7.74662e-12 Final line search alpha, max atom move = 1 7.74662e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0615 | 1.0615 | 1.0615 | 0.0 | 88.67 Neigh | 0.0077832 | 0.0077832 | 0.0077832 | 0.0 | 0.65 Comm | 0.026025 | 0.026025 | 0.026025 | 0.0 | 2.17 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.07 Other | | 0.1007 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 639936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639936 -410.36196 -410.36196 189.13677 192.48444 -139.67996 514.60583 -410.36196 0 640000 -410.36332 -410.36332 -2.349141 -18.937277 7.6878684 4.2019854 -410.36332 0 640100 -410.36334 -410.36334 -0.1934976 -0.11758536 -0.62442233 0.16151487 -410.36334 0 640200 -410.36334 -410.36334 -0.70822511 -0.91677137 -1.3008109 0.092906947 -410.36334 0 640300 -410.36334 -410.36334 -0.012803609 -0.065448703 0.039939154 -0.012901278 -410.36334 0 640346 -410.36334 -410.36334 -0.011058246 -0.016860549 -0.0050475872 -0.011266602 -410.36334 0 Loop time of 0.671328 on 1 procs for 410 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.361963976 -410.363336835 -410.363336835 Force two-norm initial, final = 0.50724 2.96956e-05 Force max component initial, final = 0.440159 1.44228e-05 Final line search alpha, max atom move = 1 1.44228e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59327 | 0.59327 | 0.59327 | 0.0 | 88.37 Neigh | 0.023671 | 0.023671 | 0.023671 | 0.0 | 3.53 Comm | 0.013886 | 0.013886 | 0.013886 | 0.0 | 2.07 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.07 Other | | 0.03996 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 640346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640346 -410.29897 -410.29897 273.13735 113.28456 -86.526306 792.6538 -410.29897 0 640400 -410.30202 -410.30202 -9.6513973 -7.3163159 -11.121749 -10.516127 -410.30202 0 640500 -410.3021 -410.3021 -0.39192786 -0.9453966 -0.079564466 -0.15082251 -410.3021 0 640600 -410.3021 -410.3021 -0.16267687 -0.20936629 -0.15226731 -0.126397 -410.3021 0 640700 -410.3021 -410.3021 -0.771495 -0.93254425 -0.77927686 -0.60266389 -410.3021 0 640800 -410.3021 -410.3021 0.027508513 0.019765083 0.02647903 0.036281427 -410.3021 0 640900 -410.3021 -410.3021 2.5266468e-05 -1.60306e-05 5.0666603e-05 4.1163402e-05 -410.3021 0 641000 -410.3021 -410.3021 2.0394524e-08 -3.3515644e-08 3.8493677e-08 5.6205538e-08 -410.3021 0 641005 -410.3021 -410.3021 -3.0147036e-08 -7.2190889e-08 3.5361172e-08 -5.3611393e-08 -410.3021 0 Loop time of 0.856547 on 1 procs for 659 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.298970813 -410.30209654 -410.30209654 Force two-norm initial, final = 0.726582 8.8806e-11 Force max component initial, final = 0.678083 6.17733e-11 Final line search alpha, max atom move = 1 6.17733e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72509 | 0.72509 | 0.72509 | 0.0 | 84.65 Neigh | 0.018693 | 0.018693 | 0.018693 | 0.0 | 2.18 Comm | 0.020581 | 0.020581 | 0.020581 | 0.0 | 2.40 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.08 Other | | 0.09136 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641005 -410.21899 -410.21899 328.24527 25.677836 -40.360356 999.41832 -410.21899 0 641100 -410.22383 -410.22383 8.224375 -6.4640039 13.395284 17.741845 -410.22383 0 641200 -410.22384 -410.22384 -0.3787555 0.26236749 -0.52637911 -0.87225489 -410.22384 0 641300 -410.22384 -410.22384 -0.61300599 -0.73397628 -0.73791456 -0.36712712 -410.22384 0 641400 -410.22384 -410.22384 -0.52471963 -0.8089664 0.074530896 -0.83972337 -410.22384 0 641500 -410.22384 -410.22384 -0.017790923 -0.025422359 -0.012101593 -0.015848818 -410.22384 0 641600 -410.22384 -410.22384 -0.00079154946 -0.0017036542 -0.00019059842 -0.00048039576 -410.22384 0 641700 -410.22384 -410.22384 -1.4527778e-05 -7.3789765e-05 1.5529382e-05 1.4677048e-05 -410.22384 0 641790 -410.22384 -410.22384 1.4655784e-09 1.2102816e-08 1.997968e-08 -2.768576e-08 -410.22384 0 Loop time of 0.851137 on 1 procs for 785 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 = -410.218994791 -410.223837448 -410.223837448 Force two-norm initial, final = 0.904933 3.22775e-11 Force max component initial, final = 0.855141 2.36846e-11 Final line search alpha, max atom move = 1 2.36846e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72062 | 0.72062 | 0.72062 | 0.0 | 84.67 Neigh | 0.029555 | 0.029555 | 0.029555 | 0.0 | 3.47 Comm | 0.024657 | 0.024657 | 0.024657 | 0.0 | 2.90 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.09 Other | | 0.07536 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 57 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641790 -410.1293 -410.1293 351.62188 -60.192845 -9.6279272 1124.6864 -410.1293 0 641800 -410.13434 -410.13434 -50.764212 -56.876876 63.880254 -159.29602 -410.13434 0 641900 -410.13527 -410.13527 -8.8181353 -7.8987008 -6.0296727 -12.526033 -410.13527 0 642000 -410.13528 -410.13528 1.2735174 0.57424563 2.5599397 0.6863668 -410.13528 0 642100 -410.13528 -410.13528 -0.00073196866 -0.0013649442 -0.00074380365 -8.7158087e-05 -410.13528 0 642200 -410.13528 -410.13528 -9.0662636e-05 -9.6130148e-05 -8.8570555e-05 -8.7287204e-05 -410.13528 0 642300 -410.13528 -410.13528 4.1855057e-08 -1.5691921e-08 7.1527155e-08 6.9729937e-08 -410.13528 0 642343 -410.13528 -410.13528 -2.8285718e-09 -5.5647493e-09 -2.8772265e-09 -4.3739639e-11 -410.13528 0 Loop time of 0.806378 on 1 procs for 553 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.129302588 -410.135281412 -410.135281412 Force two-norm initial, final = 1.01904 9.38833e-12 Force max component initial, final = 0.962567 4.76488e-12 Final line search alpha, max atom move = 1 4.76488e-12 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66613 | 0.66613 | 0.66613 | 0.0 | 82.61 Neigh | 0.023298 | 0.023298 | 0.023298 | 0.0 | 2.89 Comm | 0.046371 | 0.046371 | 0.046371 | 0.0 | 5.75 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.07 Other | | 0.06987 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642343 -410.03642 -410.03642 350.84038 -132.93968 3.0934865 1182.3673 -410.03642 0 642400 -410.04268 -410.04268 1.4880756 11.611883 -9.8543408 2.7066849 -410.04268 0 642500 -410.04282 -410.04282 -0.1902153 -1.4575595 2.5162268 -1.6293132 -410.04282 0 642600 -410.04282 -410.04282 -0.2133868 -0.3691124 0.34588007 -0.61692809 -410.04282 0 642700 -410.04282 -410.04282 -0.51677292 -1.8213983 -0.23802985 0.50910939 -410.04282 0 642800 -410.04282 -410.04282 -0.04899977 0.085979922 -0.10475457 -0.12822466 -410.04282 0 642900 -410.04282 -410.04282 -0.0011800397 -0.00035698539 -0.00062457127 -0.0025585625 -410.04282 0 643000 -410.04282 -410.04282 -2.6156495e-05 -3.4142037e-05 -3.9065348e-05 -5.2620997e-06 -410.04282 0 643100 -410.04282 -410.04282 6.9041917e-06 7.2695673e-06 4.3197921e-06 9.1232158e-06 -410.04282 0 643200 -410.04282 -410.04282 -4.1093826e-09 8.3762525e-09 -1.6240753e-08 -4.4636475e-09 -410.04282 0 643203 -410.04282 -410.04282 1.382776e-09 1.0814055e-09 8.962261e-10 2.1706964e-09 -410.04282 0 Loop time of 1.09126 on 1 procs for 860 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.036424413 -410.042819672 -410.042819672 Force two-norm initial, final = 1.0749 3.35603e-12 Force max component initial, final = 1.01221 1.85793e-12 Final line search alpha, max atom move = 1 1.85793e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92885 | 0.92885 | 0.92885 | 0.0 | 85.12 Neigh | 0.034881 | 0.034881 | 0.034881 | 0.0 | 3.20 Comm | 0.028008 | 0.028008 | 0.028008 | 0.0 | 2.57 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.08 Other | | 0.09841 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 643203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643203 -409.94577 -409.94577 339.44465 -176.55494 6.301464 1188.5874 -409.94577 0 643300 -409.95194 -409.95194 -74.150917 -71.94198 -94.614833 -55.895938 -409.95194 0 643400 -409.95197 -409.95197 1.2442613 0.02401964 2.6031767 1.1055874 -409.95197 0 643500 -409.95197 -409.95197 1.732717 1.9167584 -0.13887055 3.4202631 -409.95197 0 643600 -409.95198 -409.95198 0.7458867 0.19810366 0.45085994 1.5886965 -409.95198 0 643700 -409.95198 -409.95198 0.076917288 -0.16773293 0.26968107 0.12880372 -409.95198 0 643750 -409.95198 -409.95198 0.0067750624 0.0021381165 -0.0065059297 0.024693 -409.95198 0 Loop time of 0.726243 on 1 procs for 547 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.945765664 -409.951975846 -409.951975846 Force two-norm initial, final = 1.08272 2.39251e-05 Force max component initial, final = 1.01782 2.11411e-05 Final line search alpha, max atom move = 1 2.11411e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61694 | 0.61694 | 0.61694 | 0.0 | 84.95 Neigh | 0.031617 | 0.031617 | 0.031617 | 0.0 | 4.35 Comm | 0.019262 | 0.019262 | 0.019262 | 0.0 | 2.65 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.10 Other | | 0.05756 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 63 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643750 -409.92778 -409.92778 106.95921 38.387879 -71.582076 354.07182 -409.92778 0 643800 -409.92823 -409.92823 4.8141108 21.50492 -8.0835984 1.0210111 -409.92823 0 643900 -409.92825 -409.92825 -0.54031202 0.0041369592 -1.4549871 -0.1700859 -409.92825 0 644000 -409.92825 -409.92825 -0.071744624 -0.070704549 -0.076637453 -0.067891869 -409.92825 0 644100 -409.92825 -409.92825 -0.0021968889 -0.0082417525 -0.002433233 0.0040843188 -409.92825 0 644200 -409.92825 -409.92825 -4.0981584e-06 -6.2720038e-05 -9.9265556e-05 0.00014969112 -409.92825 0 644300 -409.92825 -409.92825 -3.8042667e-07 -9.7891078e-07 2.4383152e-07 -4.0620074e-07 -409.92825 0 644400 -409.92825 -409.92825 1.0693882e-08 -6.2200728e-10 2.0283066e-08 1.2420587e-08 -409.92825 0 644408 -409.92825 -409.92825 -5.50423e-09 -1.4069888e-08 -3.2680511e-10 -2.1159967e-09 -409.92825 0 Loop time of 1.07633 on 1 procs for 658 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.927779192 -409.928246239 -409.928246239 Force two-norm initial, final = 0.32237 1.23233e-11 Force max component initial, final = 0.303286 1.20529e-11 Final line search alpha, max atom move = 1 1.20529e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91342 | 0.91342 | 0.91342 | 0.0 | 84.86 Neigh | 0.016669 | 0.016669 | 0.016669 | 0.0 | 1.55 Comm | 0.037031 | 0.037031 | 0.037031 | 0.0 | 3.44 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.07 Other | | 0.1084 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 644408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644408 -409.83718 -409.83718 342.81943 -161.87443 10.888357 1179.4444 -409.83718 0 644500 -409.843 -409.843 -6.0808642 -17.828379 7.276661 -7.6908751 -409.843 0 644600 -409.84302 -409.84302 -0.223371 -0.56941378 -0.14191039 0.041211174 -409.84302 0 644700 -409.84302 -409.84302 0.51695033 0.28043454 0.7047535 0.56566294 -409.84302 0 644800 -409.84302 -409.84302 0.0029044988 0.007393102 0.013102251 -0.011781856 -409.84302 0 644900 -409.84302 -409.84302 0.00057167808 0.00052706312 0.00043482801 0.0007531431 -409.84302 0 645000 -409.84302 -409.84302 -2.4835099e-08 -5.4070216e-08 -4.2503396e-08 2.2068315e-08 -409.84302 0 645081 -409.84302 -409.84302 8.9092255e-10 6.3257797e-09 5.729617e-09 -9.3826291e-09 -409.84302 0 Loop time of 1.03269 on 1 procs for 673 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.837182865 -409.843017349 -409.843017349 Force two-norm initial, final = 1.06965 2.11242e-11 Force max component initial, final = 1.01037 8.03628e-12 Final line search alpha, max atom move = 1 8.03628e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83883 | 0.83883 | 0.83883 | 0.0 | 81.23 Neigh | 0.094935 | 0.094935 | 0.094935 | 0.0 | 9.19 Comm | 0.033098 | 0.033098 | 0.033098 | 0.0 | 3.21 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.07 Other | | 0.06503 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 69 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645081 -409.7633 -409.7633 312.95719 -149.66314 14.917618 1073.6171 -409.7633 0 645100 -409.76749 -409.76749 157.15192 -44.460218 283.88258 232.0334 -409.76749 0 645200 -409.76801 -409.76801 -0.88181988 2.8918328 0.20746701 -5.7447595 -409.76801 0 645300 -409.76802 -409.76802 -0.46099333 -0.15339717 -1.3347041 0.10512125 -409.76802 0 645400 -409.76802 -409.76802 0.012791013 0.031174978 -0.019533933 0.026731995 -409.76802 0 645500 -409.76802 -409.76802 1.0952952e-05 0.00043765432 -0.00049440492 8.9609459e-05 -409.76802 0 645600 -409.76802 -409.76802 7.2434775e-05 0.00010232575 9.1528322e-05 2.3450254e-05 -409.76802 0 645700 -409.76802 -409.76802 -1.5596838e-07 -2.4907894e-07 -1.1036503e-06 8.8482411e-07 -409.76802 0 645800 -409.76802 -409.76802 -1.247338e-08 -8.9037371e-09 -1.0257667e-08 -1.8258736e-08 -409.76802 0 645803 -409.76802 -409.76802 1.9065586e-08 -3.3565401e-08 3.5356708e-08 5.540545e-08 -409.76802 0 Loop time of 0.918181 on 1 procs for 722 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.763297283 -409.768019076 -409.768019076 Force two-norm initial, final = 0.972318 6.54394e-11 Force max component initial, final = 0.919987 4.74708e-11 Final line search alpha, max atom move = 1 4.74708e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79575 | 0.79575 | 0.79575 | 0.0 | 86.67 Neigh | 0.032829 | 0.032829 | 0.032829 | 0.0 | 3.58 Comm | 0.022495 | 0.022495 | 0.022495 | 0.0 | 2.45 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.08 Other | | 0.0662 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 645803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645803 -409.70125 -409.70125 271.0119 -128.49547 14.467802 927.06336 -409.70125 0 645900 -409.70471 -409.70471 -11.073309 -22.575984 -9.9619402 -0.68200398 -409.70471 0 646000 -409.70473 -409.70473 -3.7527887 -1.4733505 -4.9052959 -4.8797196 -409.70473 0 646100 -409.70473 -409.70473 -2.2621451 -3.7871396 -1.7497317 -1.2495641 -409.70473 0 646200 -409.70473 -409.70473 -0.052349602 1.2062783 -0.19025862 -1.1730685 -409.70473 0 646300 -409.70473 -409.70473 0.00084447619 -0.0049247915 -0.0066139531 0.014072173 -409.70473 0 646400 -409.70473 -409.70473 -0.01383145 -0.022532497 -0.0099733647 -0.0089884869 -409.70473 0 646500 -409.70473 -409.70473 -0.00023473772 -0.0028608718 0.0067329402 -0.0045762816 -409.70473 0 646511 -409.70473 -409.70473 -8.3262026e-05 -0.0052770081 0.0012584971 0.0037687249 -409.70473 0 Loop time of 0.759093 on 1 procs for 708 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 = -409.701250924 -409.704731925 -409.704731925 Force two-norm initial, final = 0.838768 5.72013e-06 Force max component initial, final = 0.794631 4.52489e-06 Final line search alpha, max atom move = 1 4.52489e-06 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61983 | 0.61983 | 0.61983 | 0.0 | 81.65 Neigh | 0.039586 | 0.039586 | 0.039586 | 0.0 | 5.21 Comm | 0.021569 | 0.021569 | 0.021569 | 0.0 | 2.84 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.10 Other | | 0.0772 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 646511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646511 -409.65096 -409.65096 221.81099 -99.892541 7.659829 757.66568 -409.65096 0 646600 -409.65328 -409.65328 -28.429696 -22.20096 -29.203399 -33.884727 -409.65328 0 646700 -409.65328 -409.65328 0.36622413 -0.28162133 0.51728752 0.8630062 -409.65328 0 646800 -409.65328 -409.65328 0.16136256 0.32331549 0.16938702 -0.0086148346 -409.65328 0 646900 -409.65328 -409.65328 0.097031089 0.11814134 -0.37656362 0.54951555 -409.65328 0 647000 -409.65328 -409.65328 0.15236551 0.12651629 0.094563834 0.2360164 -409.65328 0 647100 -409.65328 -409.65328 0.0047878464 0.001448561 -0.00038117816 0.013296156 -409.65328 0 647200 -409.65328 -409.65328 0.0032566121 0.001926291 0.0013888682 0.0064546773 -409.65328 0 647219 -409.65328 -409.65328 -3.115548e-05 0.001471189 -0.0014212301 -0.00014342528 -409.65328 0 Loop time of 0.813511 on 1 procs for 708 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.650958415 -409.653279698 -409.653279698 Force two-norm initial, final = 0.684693 3.08988e-06 Force max component initial, final = 0.649595 1.26172e-06 Final line search alpha, max atom move = 1 1.26172e-06 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69797 | 0.69797 | 0.69797 | 0.0 | 85.80 Neigh | 0.026736 | 0.026736 | 0.026736 | 0.0 | 3.29 Comm | 0.022403 | 0.022403 | 0.022403 | 0.0 | 2.75 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.10 Other | | 0.06548 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647219 -409.61196 -409.61196 174.29389 -59.402642 0.45476072 581.82957 -409.61196 0 647300 -409.61333 -409.61333 -1.52827 -5.354309 6.4201996 -5.6507005 -409.61333 0 647400 -409.61333 -409.61333 0.40275834 0.74537776 0.5577655 -0.094868239 -409.61333 0 647500 -409.61333 -409.61333 0.026268858 0.055926866 0.016903182 0.0059765255 -409.61333 0 647544 -409.61333 -409.61333 8.3479962e-05 -0.0012242301 0.00054608696 0.00092858305 -409.61333 0 Loop time of 0.334552 on 1 procs for 325 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 = -409.611956029 -409.613334437 -409.613334437 Force two-norm initial, final = 0.524196 1.92194e-06 Force max component initial, final = 0.498943 1.05006e-06 Final line search alpha, max atom move = 1 1.05006e-06 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27367 | 0.27367 | 0.27367 | 0.0 | 81.80 Neigh | 0.022232 | 0.022232 | 0.022232 | 0.0 | 6.65 Comm | 0.010439 | 0.010439 | 0.010439 | 0.0 | 3.12 Output | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.02 Modify | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.09 Other | | 0.02786 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 647544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647544 -409.58435 -409.58435 127.38396 -19.199313 -3.1375526 404.48874 -409.58435 0 647600 -409.58501 -409.58501 12.822595 -18.792207 63.458556 -6.1985646 -409.58501 0 647700 -409.58502 -409.58502 -1.2329207 -1.0115331 -2.1586803 -0.52854877 -409.58502 0 647800 -409.58502 -409.58502 -0.094270169 -0.09790673 0.026670671 -0.21157445 -409.58502 0 647900 -409.58502 -409.58502 -0.00026820598 -0.00026883432 -0.00026869711 -0.0002670865 -409.58502 0 647958 -409.58502 -409.58502 4.2659867e-09 -3.2417017e-08 -4.4345288e-08 8.9560264e-08 -409.58502 0 Loop time of 0.662284 on 1 procs for 414 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.584346522 -409.58502417 -409.58502417 Force two-norm initial, final = 0.36328 8.89956e-10 Force max component initial, final = 0.346923 1.7354e-10 Final line search alpha, max atom move = 0.5 8.67698e-11 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57745 | 0.57745 | 0.57745 | 0.0 | 87.19 Neigh | 0.023981 | 0.023981 | 0.023981 | 0.0 | 3.62 Comm | 0.013973 | 0.013973 | 0.013973 | 0.0 | 2.11 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.07 Other | | 0.04637 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 647958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647958 -409.56894 -409.56894 74.817746 4.2805319 -5.3842963 225.557 -409.56894 0 648000 -409.56915 -409.56915 10.847721 -1.7002267 32.010539 2.2328511 -409.56915 0 648100 -409.56916 -409.56916 0.30879856 -0.2452497 0.25994475 0.91170063 -409.56916 0 648200 -409.56916 -409.56916 0.051683961 -0.078441475 0.20132062 0.032172736 -409.56916 0 648300 -409.56916 -409.56916 0.015029539 0.023539662 -0.0049482121 0.026497166 -409.56916 0 648400 -409.56916 -409.56916 -2.348278e-07 -7.2339475e-07 -1.4709551e-06 1.4898665e-06 -409.56916 0 648500 -409.56916 -409.56916 -4.297332e-08 -1.059658e-07 1.3517343e-08 -3.6471506e-08 -409.56916 0 648544 -409.56916 -409.56916 2.0950959e-08 4.0066107e-08 1.7674484e-08 5.1122865e-09 -409.56916 0 Loop time of 0.697041 on 1 procs for 586 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.568943334 -409.569161475 -409.569161475 Force two-norm initial, final = 0.202674 4.06867e-11 Force max component initial, final = 0.19348 3.43705e-11 Final line search alpha, max atom move = 1 3.43705e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59123 | 0.59123 | 0.59123 | 0.0 | 84.82 Neigh | 0.012055 | 0.012055 | 0.012055 | 0.0 | 1.73 Comm | 0.016383 | 0.016383 | 0.016383 | 0.0 | 2.35 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.08 Other | | 0.07669 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 648544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648544 -409.56661 -409.56661 17.84413 14.568849 -8.7378209 47.70136 -409.56661 0 648600 -409.56663 -409.56663 1.9500019 4.7280605 -3.5721706 4.6941158 -409.56663 0 648700 -409.56663 -409.56663 0.12809024 0.2932915 0.12671429 -0.035735058 -409.56663 0 648800 -409.56663 -409.56663 0.011897073 0.021329523 -0.022084206 0.036445902 -409.56663 0 648900 -409.56663 -409.56663 2.0891964e-05 -0.0023636559 -0.0039277656 0.0063540974 -409.56663 0 649000 -409.56663 -409.56663 -3.1601936e-07 2.6563605e-05 -2.8169648e-05 6.5798504e-07 -409.56663 0 649100 -409.56663 -409.56663 -3.4072659e-08 -5.8190089e-08 -4.5344221e-08 1.3163313e-09 -409.56663 0 649138 -409.56663 -409.56663 2.2728371e-09 5.0263556e-09 1.4689714e-10 1.6452585e-09 -409.56663 0 Loop time of 0.642538 on 1 procs for 594 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.566612472 -409.566630313 -409.566630313 Force two-norm initial, final = 0.0466799 5.56493e-12 Force max component initial, final = 0.0409205 4.31187e-12 Final line search alpha, max atom move = 1 4.31187e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5589 | 0.5589 | 0.5589 | 0.0 | 86.98 Neigh | 0.0037031 | 0.0037031 | 0.0037031 | 0.0 | 0.58 Comm | 0.027582 | 0.027582 | 0.027582 | 0.0 | 4.29 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.09 Other | | 0.05167 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649138 -409.57739 -409.57739 -39.863993 19.018684 -12.025143 -126.58552 -409.57739 0 649200 -409.57747 -409.57747 -3.6191314 -4.6588866 -4.7165845 -1.4819233 -409.57747 0 649300 -409.57747 -409.57747 -0.73471688 -0.75436809 0.59142885 -2.0412114 -409.57747 0 649400 -409.57748 -409.57748 -0.59821163 0.52258567 -0.30438087 -2.0128397 -409.57748 0 649500 -409.57748 -409.57748 0.096029969 0.10376935 0.32766288 -0.14334233 -409.57748 0 649600 -409.57748 -409.57748 -0.023184946 0.003752675 -0.014971937 -0.058335576 -409.57748 0 649700 -409.57748 -409.57748 -0.012046087 0.0029539288 -0.026065468 -0.013026721 -409.57748 0 649800 -409.57748 -409.57748 -0.0099758837 -0.011253033 -0.01573301 -0.0029416079 -409.57748 0 Loop time of 1.19428 on 1 procs for 662 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.577391382 -409.57747569 -409.57747569 Force two-norm initial, final = 0.116628 1.70671e-05 Force max component initial, final = 0.108593 1.34963e-05 Final line search alpha, max atom move = 1 1.34963e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0088 | 1.0088 | 1.0088 | 0.0 | 84.47 Neigh | 0.0066681 | 0.0066681 | 0.0066681 | 0.0 | 0.56 Comm | 0.046212 | 0.046212 | 0.046212 | 0.0 | 3.87 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.05 Other | | 0.1319 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649800 -409.60033 -409.60033 -94.200734 27.109987 -12.535036 -297.17715 -409.60033 0 649900 -409.60073 -409.60073 -16.557188 -9.3939905 -21.903036 -18.374537 -409.60073 0 650000 -409.60073 -409.60073 0.012956887 -0.0016502249 0.015001452 0.025519433 -409.60073 0 650100 -409.60073 -409.60073 0.00044764157 -0.00094277652 0.0009777588 0.0013079424 -409.60073 0 650200 -409.60073 -409.60073 -0.00010291346 -0.00013005877 -3.3650531e-05 -0.00014503109 -409.60073 0 650300 -409.60073 -409.60073 8.6607753e-10 -6.7565778e-09 -2.6116452e-09 1.1966456e-08 -409.60073 0 650349 -409.60073 -409.60073 1.6450161e-10 -4.4444517e-09 -1.595974e-09 6.5339305e-09 -409.60073 0 Loop time of 0.642942 on 1 procs for 549 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.600328627 -409.600734616 -409.600734616 Force two-norm initial, final = 0.268923 9.96431e-12 Force max component initial, final = 0.254927 5.60509e-12 Final line search alpha, max atom move = 1 5.60509e-12 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51167 | 0.51167 | 0.51167 | 0.0 | 79.58 Neigh | 0.051818 | 0.051818 | 0.051818 | 0.0 | 8.06 Comm | 0.016189 | 0.016189 | 0.016189 | 0.0 | 2.52 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.08 Other | | 0.06266 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 650349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650349 -409.63434 -409.63434 -143.27925 49.933304 -12.010889 -467.76017 -409.63434 0 650400 -409.63528 -409.63528 7.2121397 6.0394216 8.7787294 6.818268 -409.63528 0 650500 -409.63531 -409.63531 0.73751981 0.66809265 -1.016263 2.5607298 -409.63531 0 650600 -409.63531 -409.63531 -0.0020505723 -0.0014946602 0.0053605554 -0.010017612 -409.63531 0 650700 -409.63531 -409.63531 -0.00050466342 0.00076779658 -0.001576843 -0.00070494389 -409.63531 0 650800 -409.63531 -409.63531 4.6150537e-07 6.4178014e-07 3.0209118e-07 4.4064479e-07 -409.63531 0 650858 -409.63531 -409.63531 6.6114643e-09 9.5203542e-09 6.0624232e-09 4.2516155e-09 -409.63531 0 Loop time of 0.840935 on 1 procs for 509 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.634340686 -409.635313024 -409.635313024 Force two-norm initial, final = 0.422272 1.1759e-11 Force max component initial, final = 0.401221 8.16455e-12 Final line search alpha, max atom move = 1 8.16455e-12 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72793 | 0.72793 | 0.72793 | 0.0 | 86.56 Neigh | 0.018216 | 0.018216 | 0.018216 | 0.0 | 2.17 Comm | 0.031411 | 0.031411 | 0.031411 | 0.0 | 3.74 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.06 Other | | 0.06277 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 650858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650858 -409.67918 -409.67918 -192.95304 80.285331 -14.606556 -644.53789 -409.67918 0 650900 -409.68093 -409.68093 -6.2417933 12.407951 -24.983486 -6.1498449 -409.68093 0 651000 -409.68099 -409.68099 2.214067 -2.8152899 1.9814918 7.4759993 -409.68099 0 651100 -409.68099 -409.68099 0.42916041 0.67202781 0.42639025 0.18906319 -409.68099 0 651200 -409.68099 -409.68099 -0.001604795 0.0030197804 0.00054841527 -0.0083825806 -409.68099 0 651300 -409.68099 -409.68099 -0.00015348968 -0.00014848212 -0.0001536868 -0.00015830014 -409.68099 0 651400 -409.68099 -409.68099 -1.5730925e-08 1.6639108e-09 -1.3904907e-08 -3.4951777e-08 -409.68099 0 651404 -409.68099 -409.68099 -1.1210439e-08 -2.4606646e-08 6.2976309e-09 -1.5322301e-08 -409.68099 0 Loop time of 0.742063 on 1 procs for 546 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.679181399 -409.680989235 -409.680989235 Force two-norm initial, final = 0.581233 2.80906e-11 Force max component initial, final = 0.552775 2.10977e-11 Final line search alpha, max atom move = 1 2.10977e-11 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63078 | 0.63078 | 0.63078 | 0.0 | 85.00 Neigh | 0.020816 | 0.020816 | 0.020816 | 0.0 | 2.81 Comm | 0.016558 | 0.016558 | 0.016558 | 0.0 | 2.23 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.07 Other | | 0.07326 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 651404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651404 -409.73564 -409.73564 -248.70812 99.357374 -21.014285 -824.46745 -409.73564 0 651500 -409.73855 -409.73855 25.421013 47.724026 2.913358 25.625656 -409.73855 0 651600 -409.73857 -409.73857 2.6491369 4.5181074 0.5923622 2.836941 -409.73857 0 651700 -409.73857 -409.73857 -0.67330546 -0.78151574 -0.34624028 -0.89216035 -409.73857 0 651800 -409.73857 -409.73857 -5.6733909e-05 -0.016223508 0.0084764476 0.0075768585 -409.73857 0 651900 -409.73857 -409.73857 1.4761743e-06 -6.1089502e-05 5.3394431e-05 1.2123593e-05 -409.73857 0 652000 -409.73857 -409.73857 -7.045911e-07 -2.4198862e-06 -1.7201064e-06 2.0262193e-06 -409.73857 0 652019 -409.73857 -409.73857 4.6234721e-07 5.6885179e-07 3.8693438e-07 4.3125546e-07 -409.73857 0 Loop time of 0.793871 on 1 procs for 615 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.735636747 -409.738568877 -409.738568877 Force two-norm initial, final = 0.741705 6.98329e-10 Force max component initial, final = 0.706953 4.87596e-10 Final line search alpha, max atom move = 1 4.87596e-10 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67401 | 0.67401 | 0.67401 | 0.0 | 84.90 Neigh | 0.028588 | 0.028588 | 0.028588 | 0.0 | 3.60 Comm | 0.019111 | 0.019111 | 0.019111 | 0.0 | 2.41 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.08 Other | | 0.07141 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 652019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652019 -409.80475 -409.80475 -301.305 108.6121 -25.879232 -986.64787 -409.80475 0 652100 -409.80892 -409.80892 8.4856972 31.11674 2.3712991 -8.0309479 -409.80892 0 652200 -409.80898 -409.80898 -2.1311103 -4.8546697 0.56294764 -2.1016088 -409.80898 0 652300 -409.80898 -409.80898 -0.75249829 0.42432812 -2.3439884 -0.33783464 -409.80898 0 652400 -409.80898 -409.80898 -0.14926177 -0.17798435 0.012223992 -0.28202495 -409.80898 0 652500 -409.80898 -409.80898 -0.017955496 0.00034623025 -0.017578724 -0.036633994 -409.80898 0 652600 -409.80898 -409.80898 -0.00030770428 -0.0013813739 0.00032723068 0.00013103036 -409.80898 0 652651 -409.80898 -409.80898 4.2703916e-06 3.2768208e-05 -2.3755542e-06 -1.7581479e-05 -409.80898 0 Loop time of 0.88941 on 1 procs for 632 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.804753277 -409.808980853 -409.808980853 Force two-norm initial, final = 0.886102 3.65199e-08 Force max component initial, final = 0.845806 2.80782e-08 Final line search alpha, max atom move = 1 2.80782e-08 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75107 | 0.75107 | 0.75107 | 0.0 | 84.45 Neigh | 0.050319 | 0.050319 | 0.050319 | 0.0 | 5.66 Comm | 0.023191 | 0.023191 | 0.023191 | 0.0 | 2.61 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.08 Other | | 0.06399 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 652651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652651 -409.88651 -409.88651 -337.80837 117.38323 -24.659387 -1106.1489 -409.88651 0 652700 -409.89178 -409.89178 -6.4407536 -8.7106505 4.0771883 -14.688799 -409.89178 0 652800 -409.89194 -409.89194 -0.82405333 14.766727 -1.7607034 -15.478184 -409.89194 0 652900 -409.89194 -409.89194 0.74925918 3.0646976 -0.28786499 -0.5290551 -409.89194 0 653000 -409.89194 -409.89194 0.013800088 0.023702353 0.0045145603 0.01318335 -409.89194 0 653100 -409.89194 -409.89194 3.8324117e-07 -8.9644698e-06 8.7074055e-07 9.2434528e-06 -409.89194 0 653177 -409.89194 -409.89194 -3.3847989e-08 -1.7304859e-08 -6.1877314e-08 -2.2361795e-08 -409.89194 0 Loop time of 0.934134 on 1 procs for 526 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.886505971 -409.891943923 -409.891943923 Force two-norm initial, final = 0.993837 9.35456e-11 Force max component initial, final = 0.947964 5.30121e-11 Final line search alpha, max atom move = 1 5.30121e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79823 | 0.79823 | 0.79823 | 0.0 | 85.45 Neigh | 0.040615 | 0.040615 | 0.040615 | 0.0 | 4.35 Comm | 0.019628 | 0.019628 | 0.019628 | 0.0 | 2.10 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.06 Other | | 0.07492 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 653177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653177 -409.97901 -409.97901 -358.49783 118.44063 -20.705429 -1173.2287 -409.97901 0 653200 -409.98484 -409.98484 179.7406 192.06077 65.007095 282.15394 -409.98484 0 653300 -409.98536 -409.98536 -2.6807648 0.051535867 -7.1507458 -0.94308453 -409.98536 0 653400 -409.98536 -409.98536 0.76436607 -0.83863997 1.6787515 1.4529867 -409.98536 0 653500 -409.98536 -409.98536 -1.25674 -1.7098844 -2.8241552 0.76381961 -409.98536 0 653600 -409.98536 -409.98536 -0.016162678 -0.083395311 0.064671673 -0.029764398 -409.98536 0 653700 -409.98536 -409.98536 -0.0090821446 0.046682724 -0.022743687 -0.051185471 -409.98536 0 653800 -409.98536 -409.98536 -0.0012952332 9.0307576e-05 0.0072682038 -0.011244211 -409.98536 0 653900 -409.98536 -409.98536 -4.6932627e-06 -8.3555014e-06 -2.772948e-05 2.2005194e-05 -409.98536 0 654000 -409.98536 -409.98536 -1.9616383e-07 9.9261944e-08 -1.0817962e-07 -5.7957382e-07 -409.98536 0 654054 -409.98536 -409.98536 4.707784e-09 -4.0378384e-09 1.5729191e-08 2.4319995e-09 -409.98536 0 Loop time of 1.37736 on 1 procs for 877 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.979008244 -409.98536257 -409.98536257 Force two-norm initial, final = 1.05574 1.47472e-11 Force max component initial, final = 1.00512 1.34712e-11 Final line search alpha, max atom move = 1 1.34712e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1874 | 1.1874 | 1.1874 | 0.0 | 86.21 Neigh | 0.070317 | 0.070317 | 0.070317 | 0.0 | 5.11 Comm | 0.03954 | 0.03954 | 0.03954 | 0.0 | 2.87 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.06 Other | | 0.07904 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 654054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654054 -410.07876 -410.07876 -370.65059 95.645509 -16.722513 -1190.8748 -410.07876 0 654100 -410.08527 -410.08527 -10.283007 -79.942675 27.632758 21.460896 -410.08527 0 654200 -410.08561 -410.08561 14.054344 38.255194 4.6821181 -0.77428035 -410.08561 0 654300 -410.08562 -410.08562 0.056990628 0.77643484 -0.78816703 0.18270407 -410.08562 0 654400 -410.08562 -410.08562 -0.83029472 -0.28187845 -1.3541035 -0.85490216 -410.08562 0 654500 -410.08562 -410.08562 -0.054737681 -0.021892688 -0.091793332 -0.050527024 -410.08562 0 654600 -410.08562 -410.08562 -7.2802619e-05 -0.00015689149 5.7878611e-05 -0.00011939497 -410.08562 0 654700 -410.08562 -410.08562 -6.7486356e-06 -9.7260951e-06 -8.0804015e-06 -2.4394101e-06 -410.08562 0 654800 -410.08562 -410.08562 -7.5651924e-09 -3.830994e-07 3.4060676e-07 1.9797058e-08 -410.08562 0 654866 -410.08562 -410.08562 -2.9086162e-08 -2.8709705e-08 -2.1651981e-08 -3.6896798e-08 -410.08562 0 Loop time of 1.77984 on 1 procs for 812 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.078759406 -410.085617332 -410.085617332 Force two-norm initial, final = 1.0727 4.59654e-11 Force max component initial, final = 1.0199 3.16057e-11 Final line search alpha, max atom move = 1 3.16057e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4677 | 1.4677 | 1.4677 | 0.0 | 82.46 Neigh | 0.11191 | 0.11191 | 0.11191 | 0.0 | 6.29 Comm | 0.057192 | 0.057192 | 0.057192 | 0.0 | 3.21 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.05 Other | | 0.1419 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 654866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654866 -410.1809 -410.1809 -368.71428 54.346812 -4.2807285 -1156.2089 -410.1809 0 654900 -410.18718 -410.18718 -9.7942957 54.110486 -32.111526 -51.381847 -410.18718 0 655000 -410.18768 -410.18768 -3.1978403 -3.3422257 -8.4961259 2.2448308 -410.18768 0 655100 -410.18768 -410.18768 -2.0423194 0.18647681 -4.4720269 -1.841408 -410.18768 0 655200 -410.18768 -410.18768 -1.129352 0.24416981 -1.363886 -2.2683398 -410.18768 0 655300 -410.18768 -410.18768 -0.6772417 -1.494288 -0.13743332 -0.40000375 -410.18768 0 655400 -410.18768 -410.18768 -0.27778469 0.033083471 -0.65877578 -0.20766177 -410.18768 0 655500 -410.18768 -410.18768 -0.12884951 -0.11217495 -0.10779022 -0.16658337 -410.18768 0 655600 -410.18768 -410.18768 -0.017194147 -0.015691372 -0.01895591 -0.01693516 -410.18768 0 655700 -410.18768 -410.18768 9.8836301e-05 -0.00091199329 0.0011974883 1.1013874e-05 -410.18768 0 655800 -410.18768 -410.18768 5.4920989e-07 2.4706571e-06 -1.6840956e-06 8.6106811e-07 -410.18768 0 655900 -410.18768 -410.18768 -4.3683706e-08 2.3980782e-08 -1.425109e-07 -1.2521001e-08 -410.18768 0 655922 -410.18768 -410.18768 -1.850497e-09 -2.5638318e-09 -6.2725927e-09 3.2849336e-09 -410.18768 0 Loop time of 1.50631 on 1 procs for 1056 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.180903457 -410.187680658 -410.187680658 Force two-norm initial, final = 1.04229 1.11865e-11 Force max component initial, final = 0.989878 5.36854e-12 Final line search alpha, max atom move = 1 5.36854e-12 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3096 | 1.3096 | 1.3096 | 0.0 | 86.94 Neigh | 0.033034 | 0.033034 | 0.033034 | 0.0 | 2.19 Comm | 0.033279 | 0.033279 | 0.033279 | 0.0 | 2.21 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.0011494 | 0.0011494 | 0.0011494 | 0.0 | 0.08 Other | | 0.129 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 655922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655922 -410.27904 -410.27904 -343.74552 5.0911603 25.548988 -1061.8767 -410.27904 0 656000 -410.2849 -410.2849 29.110609 14.404551 -10.398506 83.32578 -410.2849 0 656100 -410.285 -410.285 4.9046668 7.355636 -0.39156424 7.7499284 -410.285 0 656200 -410.285 -410.285 0.09703889 0.014274458 0.58625655 -0.30941434 -410.285 0 656300 -410.285 -410.285 0.015536159 -0.011984258 -0.0013615946 0.059954329 -410.285 0 656400 -410.285 -410.285 -5.9965042e-07 -0.00019077166 0.0001630844 2.5888311e-05 -410.285 0 656500 -410.285 -410.285 -6.9330914e-07 1.5779669e-06 -2.6495589e-06 -1.0083354e-06 -410.285 0 656532 -410.285 -410.285 3.0263075e-08 2.5009467e-08 4.1291722e-08 2.4488036e-08 -410.285 0 Loop time of 0.986346 on 1 procs for 610 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.279042649 -410.285004403 -410.285004403 Force two-norm initial, final = 0.958829 5.96955e-11 Force max component initial, final = 0.908829 3.53292e-11 Final line search alpha, max atom move = 1 3.53292e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8429 | 0.8429 | 0.8429 | 0.0 | 85.46 Neigh | 0.038729 | 0.038729 | 0.038729 | 0.0 | 3.93 Comm | 0.028079 | 0.028079 | 0.028079 | 0.0 | 2.85 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.07 Other | | 0.07579 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656532 -410.36552 -410.36552 -293.26356 -51.88448 72.659466 -900.56566 -410.36552 0 656600 -410.36988 -410.36988 14.345707 12.068642 36.924811 -5.9563336 -410.36988 0 656700 -410.36994 -410.36994 5.2271269 0.073249829 9.0886687 6.5194623 -410.36994 0 656800 -410.36995 -410.36995 4.0124725 -0.53494317 4.8068957 7.765465 -410.36995 0 656900 -410.36996 -410.36996 -1.6863422 0.92069032 -3.6443924 -2.3353244 -410.36996 0 657000 -410.36996 -410.36996 -0.33637323 -0.28850428 -0.30464536 -0.41597007 -410.36996 0 657092 -410.36996 -410.36996 -0.033252497 -0.024318704 -0.046134729 -0.029304058 -410.36996 0 Loop time of 0.724536 on 1 procs for 560 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 = -410.365516705 -410.369959847 -410.369959847 Force two-norm initial, final = 0.818178 7.11373e-05 Force max component initial, final = 0.770547 3.94617e-05 Final line search alpha, max atom move = 1 3.94617e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56506 | 0.56506 | 0.56506 | 0.0 | 77.99 Neigh | 0.067869 | 0.067869 | 0.067869 | 0.0 | 9.37 Comm | 0.030524 | 0.030524 | 0.030524 | 0.0 | 4.21 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.09 Other | | 0.06034 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19746 ave 19746 max 19746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19746 Ave neighs/atom = 170.224 Neighbor list builds = 118 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 : 657092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657092 -410.43255 -410.43255 -218.7942 -117.02213 131.29844 -670.65891 -410.43255 0 657100 -410.43441 -410.43441 18.882875 -53.174065 99.395766 10.426924 -410.43441 0 657200 -410.4351 -410.4351 -8.7707801 -9.4454402 0.022944497 -16.889845 -410.4351 0 657300 -410.4351 -410.4351 -0.95712465 -1.12943 -0.84601587 -0.8959281 -410.4351 0 657400 -410.4351 -410.4351 0.002581799 0.0029587834 0.004845673 -5.905939e-05 -410.4351 0 657499 -410.4351 -410.4351 8.9546597e-07 3.8779598e-06 -3.4080965e-07 -8.5075225e-07 -410.4351 0 Loop time of 0.62055 on 1 procs for 407 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.432545405 -410.435104832 -410.435104832 Force two-norm initial, final = 0.626504 9.24177e-09 Force max component initial, final = 0.573697 3.31663e-09 Final line search alpha, max atom move = 1 3.31663e-09 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5104 | 0.5104 | 0.5104 | 0.0 | 82.25 Neigh | 0.031388 | 0.031388 | 0.031388 | 0.0 | 5.06 Comm | 0.015401 | 0.015401 | 0.015401 | 0.0 | 2.48 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.07 Other | | 0.06281 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 657499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657499 -410.47411 -410.47411 -127.07343 -185.41305 192.94648 -388.75372 -410.47411 0 657500 -410.47417 -410.47417 155.57175 110.71456 246.8404 109.1603 -410.47417 0 657600 -410.47505 -410.47505 -0.86457078 -0.58506192 0.11990803 -2.1285585 -410.47505 0 657700 -410.47505 -410.47505 0.12306399 0.013608735 -0.035822865 0.3914061 -410.47505 0 657800 -410.47505 -410.47505 -0.014518912 -0.19809655 0.041664616 0.1128752 -410.47505 0 657900 -410.47505 -410.47505 0.00062121612 -0.0063026684 0.0089805234 -0.0008142067 -410.47505 0 658000 -410.47505 -410.47505 -2.065729e-05 -9.9978288e-06 -4.3016646e-05 -8.9573942e-06 -410.47505 0 658100 -410.47505 -410.47505 -1.6714618e-08 4.1931361e-08 -2.322227e-08 -6.8852944e-08 -410.47505 0 658171 -410.47505 -410.47505 -2.9582091e-09 1.9991216e-09 -5.2598487e-09 -5.6139003e-09 -410.47505 0 Loop time of 0.865701 on 1 procs for 672 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.474109067 -410.475049477 -410.475049477 Force two-norm initial, final = 0.421992 8.45699e-12 Force max component initial, final = 0.332491 4.80189e-12 Final line search alpha, max atom move = 1 4.80189e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73804 | 0.73804 | 0.73804 | 0.0 | 85.25 Neigh | 0.034785 | 0.034785 | 0.034785 | 0.0 | 4.02 Comm | 0.023082 | 0.023082 | 0.023082 | 0.0 | 2.67 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.08 Other | | 0.06892 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 658171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658171 -410.488 -410.488 -32.92712 -250.00666 246.58765 -95.36235 -410.488 0 658200 -410.48813 -410.48813 -13.77786 -8.5745478 -19.538236 -13.220797 -410.48813 0 658300 -410.48814 -410.48814 2.1018551 2.4919858 2.7760254 1.0375541 -410.48814 0 658400 -410.48814 -410.48814 -0.97569321 -1.9402847 -1.7517034 0.76490844 -410.48814 0 658500 -410.48814 -410.48814 0.41465289 0.87175448 -0.071464272 0.44366845 -410.48814 0 658600 -410.48814 -410.48814 0.27260591 0.32671722 0.25251699 0.23858351 -410.48814 0 658649 -410.48814 -410.48814 -0.031747782 -0.02739904 -0.041312992 -0.026531313 -410.48814 0 Loop time of 0.896713 on 1 procs for 478 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.487997191 -410.488138072 -410.488138072 Force two-norm initial, final = 0.313977 5.37808e-05 Force max component initial, final = 0.213804 3.5322e-05 Final line search alpha, max atom move = 1 3.5322e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77552 | 0.77552 | 0.77552 | 0.0 | 86.49 Neigh | 0.026996 | 0.026996 | 0.026996 | 0.0 | 3.01 Comm | 0.015633 | 0.015633 | 0.015633 | 0.0 | 1.74 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.06 Other | | 0.07794 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19754 ave 19754 max 19754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19754 Ave neighs/atom = 170.293 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 : 658649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658649 -410.47662 -410.47662 45.501489 -304.85214 281.95714 159.39947 -410.47662 0 658700 -410.47682 -410.47682 -4.0262763 -9.536714 -0.046750484 -2.4953644 -410.47682 0 658800 -410.47682 -410.47682 -0.29913879 -0.1899771 1.5764106 -2.2838499 -410.47682 0 658886 -410.47682 -410.47682 0.018258272 -0.045454453 0.098381351 0.0018479187 -410.47682 0 Loop time of 0.280941 on 1 procs for 237 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.476616731 -410.476819239 -410.476819239 Force two-norm initial, final = 0.383364 9.32468e-05 Force max component initial, final = 0.260701 8.41165e-05 Final line search alpha, max atom move = 1 8.41165e-05 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.235 | 0.235 | 0.235 | 0.0 | 83.65 Neigh | 0.012368 | 0.012368 | 0.012368 | 0.0 | 4.40 Comm | 0.0083518 | 0.0083518 | 0.0083518 | 0.0 | 2.97 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.10 Other | | 0.02491 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19770 ave 19770 max 19770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19770 Ave neighs/atom = 170.431 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 : 658886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658886 -410.44577 -410.44577 99.009253 -342.08326 295.41167 343.69934 -410.44577 0 658900 -410.4464 -410.4464 65.252168 91.269791 74.508475 29.978238 -410.4464 0 659000 -410.44646 -410.44646 1.1572536 -0.0025560187 4.56481 -1.0904931 -410.44646 0 659100 -410.44646 -410.44646 0.0083335609 0.058361179 -0.0030254589 -0.030335037 -410.44646 0 659200 -410.44646 -410.44646 0.04913516 0.13080967 -0.063178529 0.079774344 -410.44646 0 659300 -410.44646 -410.44646 9.6233893e-05 0.00018845475 0.00025440721 -0.00015416028 -410.44646 0 659400 -410.44646 -410.44646 -9.5825732e-05 -6.1555902e-05 -9.6163523e-05 -0.00012975777 -410.44646 0 659500 -410.44646 -410.44646 9.7657633e-08 -2.5382987e-07 3.7720929e-07 1.6959347e-07 -410.44646 0 659564 -410.44646 -410.44646 2.9210137e-09 -3.2418077e-09 7.1412812e-09 4.8635675e-09 -410.44646 0 Loop time of 1.38493 on 1 procs for 678 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.445767818 -410.446464213 -410.446464213 Force two-norm initial, final = 0.496679 1.45903e-11 Force max component initial, final = 0.293931 6.10631e-12 Final line search alpha, max atom move = 1 6.10631e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2438 | 1.2438 | 1.2438 | 0.0 | 89.81 Neigh | 0.015008 | 0.015008 | 0.015008 | 0.0 | 1.08 Comm | 0.021707 | 0.021707 | 0.021707 | 0.0 | 1.57 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.05 Other | | 0.1035 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 659564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659564 -410.40254 -410.40254 131.81631 -350.26593 288.73435 456.98052 -410.40254 0 659600 -410.40367 -410.40367 23.175631 64.378673 0.78121792 4.3670007 -410.40367 0 659700 -410.40371 -410.40371 1.5386542 1.2352852 0.79772476 2.5829526 -410.40371 0 659800 -410.40371 -410.40371 -0.01780484 0.062077884 -0.14606721 0.030574803 -410.40371 0 659900 -410.40371 -410.40371 0.10349176 0.098463871 0.21290463 -0.00089320629 -410.40371 0 660000 -410.40371 -410.40371 -0.0038759976 0.0055092311 -0.0056549512 -0.011482273 -410.40371 0 660100 -410.40371 -410.40371 -1.4322101e-06 1.5594048e-05 -5.8234177e-05 3.8343499e-05 -410.40371 0 660200 -410.40371 -410.40371 5.6452291e-08 6.5870075e-09 -1.2284878e-07 2.8561864e-07 -410.40371 0 660222 -410.40371 -410.40371 5.9217952e-07 2.6774347e-06 -2.4506216e-06 1.5497254e-06 -410.40371 0 Loop time of 1.24733 on 1 procs for 658 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.402538774 -410.403709981 -410.403709981 Force two-norm initial, final = 0.568639 3.49302e-09 Force max component initial, final = 0.390836 2.29082e-09 Final line search alpha, max atom move = 1 2.29082e-09 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0768 | 1.0768 | 1.0768 | 0.0 | 86.33 Neigh | 0.041041 | 0.041041 | 0.041041 | 0.0 | 3.29 Comm | 0.059913 | 0.059913 | 0.059913 | 0.0 | 4.80 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.05 Other | | 0.06875 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19762 ave 19762 max 19762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19762 Ave neighs/atom = 170.362 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660222 -410.35384 -410.35384 154.3056 -318.21795 266.25832 514.87642 -410.35384 0 660300 -410.35524 -410.35524 -0.46260243 -0.65324996 -1.1627997 0.42824232 -410.35524 0 660400 -410.35525 -410.35525 0.26326849 -0.53687009 0.76941985 0.55725571 -410.35525 0 660500 -410.35525 -410.35525 0.096296666 0.068998232 0.13121506 0.088676707 -410.35525 0 660600 -410.35525 -410.35525 0.042634851 0.090065175 -0.043603968 0.081443346 -410.35525 0 660700 -410.35525 -410.35525 0.007266088 -0.0066762222 -0.0028368376 0.031311324 -410.35525 0 660800 -410.35525 -410.35525 0.00015856843 0.0047915232 0.0018408961 -0.006156714 -410.35525 0 660900 -410.35525 -410.35525 3.3574797e-05 3.9495708e-05 3.844097e-05 2.2787712e-05 -410.35525 0 661000 -410.35525 -410.35525 -3.6071116e-07 -4.159203e-07 -2.7122202e-07 -3.9499115e-07 -410.35525 0 661039 -410.35525 -410.35525 -3.5961569e-08 -2.5425914e-08 -4.5089735e-08 -3.7369057e-08 -410.35525 0 Loop time of 1.50013 on 1 procs for 817 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.353835931 -410.355248678 -410.355248678 Force two-norm initial, final = 0.587003 6.31302e-11 Force max component initial, final = 0.440392 3.85652e-11 Final line search alpha, max atom move = 1 3.85652e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2533 | 1.2533 | 1.2533 | 0.0 | 83.54 Neigh | 0.035467 | 0.035467 | 0.035467 | 0.0 | 2.36 Comm | 0.06193 | 0.06193 | 0.06193 | 0.0 | 4.13 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.05 Other | | 0.1485 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661039 -410.30564 -410.30564 174.8554 -237.66356 232.99032 529.23944 -410.30564 0 661100 -410.30701 -410.30701 -6.4703899 -7.8385094 -4.6624288 -6.9102316 -410.30701 0 661200 -410.30704 -410.30704 0.44100204 0.69001916 -0.53205978 1.1650467 -410.30704 0 661300 -410.30704 -410.30704 0.061768337 0.11004073 -0.033376645 0.10864093 -410.30704 0 661400 -410.30704 -410.30704 -0.12783707 -0.09047144 -0.13638996 -0.15664981 -410.30704 0 661500 -410.30704 -410.30704 0.0017965466 -0.0011906876 -0.0088528876 0.015433215 -410.30704 0 661600 -410.30704 -410.30704 7.8393076e-08 -1.2573244e-05 8.0965591e-06 4.7118642e-06 -410.30704 0 661700 -410.30704 -410.30704 -1.5202712e-07 -2.3381314e-06 -1.4184164e-06 3.3004664e-06 -410.30704 0 661800 -410.30704 -410.30704 -2.6625032e-07 -7.1742186e-08 -1.0326598e-07 -6.2374278e-07 -410.30704 0 661846 -410.30704 -410.30704 -2.0038655e-08 -2.0266524e-08 -2.5055591e-08 -1.479385e-08 -410.30704 0 Loop time of 1.44798 on 1 procs for 807 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.305640304 -410.307036527 -410.307036527 Force two-norm initial, final = 0.557173 3.13066e-11 Force max component initial, final = 0.452727 2.14338e-11 Final line search alpha, max atom move = 1 2.14338e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2234 | 1.2234 | 1.2234 | 0.0 | 84.49 Neigh | 0.035589 | 0.035589 | 0.035589 | 0.0 | 2.46 Comm | 0.069966 | 0.069966 | 0.069966 | 0.0 | 4.83 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.06 Other | | 0.118 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 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 : 661846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661846 -410.26262 -410.26262 191.54212 -121.92791 193.33077 503.22349 -410.26262 0 661900 -410.26377 -410.26377 -9.2391375 -13.474326 -7.1293365 -7.1137504 -410.26377 0 662000 -410.2638 -410.2638 -0.27063582 -0.19349522 -0.77371598 0.15530373 -410.2638 0 662100 -410.2638 -410.2638 -0.49950388 -1.246767 -0.19730921 -0.054435388 -410.2638 0 662200 -410.2638 -410.2638 -0.063932071 -0.050569792 -0.084075544 -0.057150877 -410.2638 0 662300 -410.2638 -410.2638 -0.072418169 -0.11317704 -0.043697617 -0.060379849 -410.2638 0 662400 -410.2638 -410.2638 -0.0057950791 -0.0064428828 -0.0084782342 -0.0024641204 -410.2638 0 662500 -410.2638 -410.2638 -7.3936872e-05 -0.00061181342 0.00037267075 1.7332052e-05 -410.2638 0 662600 -410.2638 -410.2638 2.6085776e-05 2.4510701e-05 2.9210447e-05 2.453618e-05 -410.2638 0 662658 -410.2638 -410.2638 -2.9666418e-09 -1.4188991e-08 -1.0915871e-08 1.6204937e-08 -410.2638 0 Loop time of 1.09728 on 1 procs for 812 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.26262257 -410.263798058 -410.263798058 Force two-norm initial, final = 0.493767 3.60345e-11 Force max component initial, final = 0.430527 1.3863e-11 Final line search alpha, max atom move = 1 1.3863e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90622 | 0.90622 | 0.90622 | 0.0 | 82.59 Neigh | 0.064822 | 0.064822 | 0.064822 | 0.0 | 5.91 Comm | 0.024007 | 0.024007 | 0.024007 | 0.0 | 2.19 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.07 Other | | 0.1013 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 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 : 662658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662658 -410.22806 -410.22806 193.50446 -5.7129411 149.80544 436.42087 -410.22806 0 662700 -410.22886 -410.22886 -0.53888786 -3.9288303 4.1165216 -1.8043549 -410.22886 0 662800 -410.22888 -410.22888 0.15508386 -0.44389487 1.2236056 -0.31445917 -410.22888 0 662900 -410.22889 -410.22889 0.14092413 -0.067383137 0.15890355 0.33125199 -410.22889 0 663000 -410.22889 -410.22889 0.21331144 -0.10093146 0.55067122 0.19019456 -410.22889 0 663100 -410.22889 -410.22889 0.0063728888 0.04737569 0.054358692 -0.082615715 -410.22889 0 663200 -410.22889 -410.22889 0.00073322486 -0.0026398128 0.0092255942 -0.0043861067 -410.22889 0 663300 -410.22889 -410.22889 1.4192862e-05 -0.0019998988 0.002048891 -6.4136222e-06 -410.22889 0 663400 -410.22889 -410.22889 7.7509211e-05 8.9140285e-05 6.6309413e-05 7.7077934e-05 -410.22889 0 663500 -410.22889 -410.22889 -9.9812611e-09 -2.3187824e-08 -3.4690564e-08 2.7934605e-08 -410.22889 0 663555 -410.22889 -410.22889 1.0975594e-07 1.0464314e-07 1.3802904e-07 8.6595652e-08 -410.22889 0 Loop time of 1.652 on 1 procs for 897 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.228057631 -410.228885113 -410.228885113 Force two-norm initial, final = 0.411894 1.68609e-10 Force max component initial, final = 0.373428 1.18122e-10 Final line search alpha, max atom move = 1 1.18122e-10 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4543 | 1.4543 | 1.4543 | 0.0 | 88.03 Neigh | 0.02403 | 0.02403 | 0.02403 | 0.0 | 1.45 Comm | 0.037984 | 0.037984 | 0.037984 | 0.0 | 2.30 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 0.06 Other | | 0.1345 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 49 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663555 -410.20403 -410.20403 164.14142 61.025322 101.35296 330.04598 -410.20403 0 663600 -410.20446 -410.20446 -5.7128836 -12.632381 5.6782319 -10.184502 -410.20446 0 663700 -410.20447 -410.20447 -0.46910776 -0.50669514 -0.60326032 -0.29736781 -410.20447 0 663800 -410.20447 -410.20447 -0.68272887 -0.93694773 -1.5164239 0.40518508 -410.20447 0 663900 -410.20447 -410.20447 -0.062337942 -0.045105979 -0.080713081 -0.061194766 -410.20447 0 664000 -410.20447 -410.20447 0.00012314951 0.0020805189 -0.0030158019 0.0013047316 -410.20447 0 664100 -410.20447 -410.20447 5.163463e-07 -3.3781315e-06 1.1980748e-05 -7.0535777e-06 -410.20447 0 664200 -410.20447 -410.20447 -4.4826579e-09 1.7521444e-08 9.0533481e-08 -1.215029e-07 -410.20447 0 664300 -410.20447 -410.20447 3.4280474e-09 4.3187988e-10 8.4178593e-09 1.4344029e-09 -410.20447 0 664372 -410.20447 -410.20447 1.4509402e-09 3.4459995e-09 1.6337676e-09 -7.2694631e-10 -410.20447 0 Loop time of 1.16852 on 1 procs for 817 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.20403389 -410.204472321 -410.204472321 Force two-norm initial, final = 0.311249 5.37722e-12 Force max component initial, final = 0.282448 2.94934e-12 Final line search alpha, max atom move = 1 2.94934e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98701 | 0.98701 | 0.98701 | 0.0 | 84.47 Neigh | 0.021567 | 0.021567 | 0.021567 | 0.0 | 1.85 Comm | 0.04252 | 0.04252 | 0.04252 | 0.0 | 3.64 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.08 Other | | 0.1163 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 664372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664372 -410.19165 -410.19165 99.440555 56.986573 46.903325 194.43177 -410.19165 0 664400 -410.19177 -410.19177 -6.6041756 -7.8184008 4.7055647 -16.699691 -410.19177 0 664500 -410.19178 -410.19178 -1.1925696 -0.85401012 -1.3678895 -1.3558093 -410.19178 0 664600 -410.19178 -410.19178 -0.45464966 -0.86919271 -0.6396906 0.14493433 -410.19178 0 664700 -410.19178 -410.19178 -0.16152388 -0.20884727 -0.059226952 -0.21649743 -410.19178 0 664800 -410.19178 -410.19178 -0.012536281 -0.0075347621 -0.021005957 -0.009068125 -410.19178 0 664871 -410.19178 -410.19178 -0.00057424839 -0.00018125912 -0.00092146805 -0.000620018 -410.19178 0 Loop time of 0.820199 on 1 procs for 499 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.191654262 -410.191782491 -410.191782491 Force two-norm initial, final = 0.182748 9.65518e-07 Force max component initial, final = 0.166412 7.88752e-07 Final line search alpha, max atom move = 1 7.88752e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62343 | 0.62343 | 0.62343 | 0.0 | 76.01 Neigh | 0.046323 | 0.046323 | 0.046323 | 0.0 | 5.65 Comm | 0.056883 | 0.056883 | 0.056883 | 0.0 | 6.94 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.07 Other | | 0.09291 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664871 -410.19112 -410.19112 14.630245 9.1710624 -10.390553 45.110224 -410.19112 0 664900 -410.19114 -410.19114 -0.62069385 -0.60450728 -0.0050579532 -1.2525163 -410.19114 0 665000 -410.19114 -410.19114 0.016179645 -0.0321841 0.017516792 0.063206245 -410.19114 0 665100 -410.19114 -410.19114 -0.0060457275 -0.01697142 0.052241838 -0.053407601 -410.19114 0 665200 -410.19114 -410.19114 -4.9813225e-07 0.0002388476 -0.00013022874 -0.00011011326 -410.19114 0 665300 -410.19114 -410.19114 -4.6291068e-09 -4.1128093e-08 -7.885119e-08 1.0609196e-07 -410.19114 0 665383 -410.19114 -410.19114 -6.8360129e-10 -6.9933311e-09 4.0939957e-09 8.4853149e-10 -410.19114 0 Loop time of 0.738983 on 1 procs for 512 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.191124522 -410.191138648 -410.191138648 Force two-norm initial, final = 0.0433838 1.41092e-11 Force max component initial, final = 0.0386123 5.98602e-12 Final line search alpha, max atom move = 1 5.98602e-12 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64984 | 0.64984 | 0.64984 | 0.0 | 87.94 Neigh | 0.0042262 | 0.0042262 | 0.0042262 | 0.0 | 0.57 Comm | 0.016932 | 0.016932 | 0.016932 | 0.0 | 2.29 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.08 Other | | 0.06727 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 665383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665383 -410.20194 -410.20194 -65.792856 -28.965647 -64.280553 -104.13237 -410.20194 0 665400 -410.20207 -410.20207 -5.2524958 -7.03313 -1.2233488 -7.5010086 -410.20207 0 665500 -410.20208 -410.20208 -1.3217253 1.9749296 -4.693652 -1.2464536 -410.20208 0 665600 -410.20208 -410.20208 -0.19769942 -0.21034941 -0.064321911 -0.31842693 -410.20208 0 665700 -410.20208 -410.20208 -0.049458807 -0.10383772 -0.074687315 0.030148617 -410.20208 0 665800 -410.20208 -410.20208 0.002563271 -0.0013267404 0.00039144055 0.0086251129 -410.20208 0 665900 -410.20208 -410.20208 -7.8796249e-07 -2.2506206e-06 -8.6414905e-07 7.508822e-07 -410.20208 0 666000 -410.20208 -410.20208 -8.7568222e-08 -5.156938e-08 -9.294282e-08 -1.1819247e-07 -410.20208 0 666100 -410.20208 -410.20208 1.5779011e-09 1.0320251e-09 -8.36177e-10 4.537855e-09 -410.20208 0 666104 -410.20208 -410.20208 2.3123748e-09 2.626609e-09 4.6714781e-09 -3.6096275e-10 -410.20208 0 Loop time of 1.72482 on 1 procs for 721 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.201944059 -410.202078499 -410.202078499 Force two-norm initial, final = 0.119937 4.78924e-12 Force max component initial, final = 0.0891334 3.99843e-12 Final line search alpha, max atom move = 1 3.99843e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5268 | 1.5268 | 1.5268 | 0.0 | 88.52 Neigh | 0.022119 | 0.022119 | 0.022119 | 0.0 | 1.28 Comm | 0.04023 | 0.04023 | 0.04023 | 0.0 | 2.33 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.05 Other | | 0.1346 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 666104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666104 -410.22312 -410.22312 -121.94224 -12.664511 -110.95587 -242.20633 -410.22312 0 666200 -410.22355 -410.22355 2.2344608 -0.6662223 4.8196433 2.5499615 -410.22355 0 666300 -410.22355 -410.22355 0.90534436 0.49021589 1.5860489 0.63976833 -410.22355 0 666400 -410.22355 -410.22355 0.6170472 1.1291885 0.16302503 0.55892805 -410.22355 0 666500 -410.22355 -410.22355 -1.1490009 -1.0511905 -0.90254799 -1.4932642 -410.22355 0 666600 -410.22355 -410.22355 0.11482776 0.2676461 0.24391298 -0.16707579 -410.22355 0 666700 -410.22355 -410.22355 -0.075218471 -0.13333324 -0.12262107 0.030298898 -410.22355 0 666800 -410.22355 -410.22355 0.039117237 0.042195354 0.089030809 -0.01387445 -410.22355 0 666900 -410.22355 -410.22355 -6.2531344e-05 -1.1640289e-05 -1.6962839e-05 -0.0001589909 -410.22355 0 667000 -410.22355 -410.22355 3.4922663e-07 3.4132286e-07 3.4644996e-07 3.5990707e-07 -410.22355 0 667089 -410.22355 -410.22355 1.8409599e-09 -5.3405319e-09 -1.6119083e-08 2.6982495e-08 -410.22355 0 Loop time of 1.88974 on 1 procs for 985 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.223118073 -410.223552759 -410.223552759 Force two-norm initial, final = 0.245177 2.8061e-11 Force max component initial, final = 0.207309 2.30946e-11 Final line search alpha, max atom move = 1 2.30946e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6835 | 1.6835 | 1.6835 | 0.0 | 89.09 Neigh | 0.033883 | 0.033883 | 0.033883 | 0.0 | 1.79 Comm | 0.043222 | 0.043222 | 0.043222 | 0.0 | 2.29 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.06 Other | | 0.1279 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4382 ave 4382 max 4382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 667089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667089 -410.2533 -410.2533 -151.69583 59.464559 -151.83915 -362.71289 -410.2533 0 667100 -410.254 -410.254 1.6997506 -43.568132 24.401566 24.265818 -410.254 0 667200 -410.25412 -410.25412 1.0545036 0.86879543 2.3451984 -0.050483068 -410.25412 0 667300 -410.25412 -410.25412 1.2188891 3.8192634 0.20834243 -0.37093862 -410.25412 0 667400 -410.25412 -410.25412 -0.35408375 0.042071636 -1.2463929 0.14207005 -410.25412 0 667500 -410.25412 -410.25412 -0.017208689 0.017464195 -0.026122988 -0.042967275 -410.25412 0 667600 -410.25412 -410.25412 -0.0090636042 -0.0070334788 -0.013617844 -0.0065394895 -410.25412 0 667700 -410.25412 -410.25412 -2.7735701e-05 -0.00021519835 4.6501598e-05 8.5489649e-05 -410.25412 0 667800 -410.25412 -410.25412 -8.2679086e-07 -6.5138133e-07 -1.0665432e-06 -7.6244807e-07 -410.25412 0 667900 -410.25412 -410.25412 -3.1534609e-09 -5.3932358e-09 4.7014092e-09 -8.7685562e-09 -410.25412 0 667940 -410.25412 -410.25412 1.6696131e-08 1.812663e-08 1.1805821e-08 2.0155943e-08 -410.25412 0 Loop time of 1.35883 on 1 procs for 851 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.25329808 -410.254124312 -410.254124312 Force two-norm initial, final = 0.360249 2.57221e-11 Force max component initial, final = 0.310421 1.72507e-11 Final line search alpha, max atom move = 1 1.72507e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1194 | 1.1194 | 1.1194 | 0.0 | 82.38 Neigh | 0.05505 | 0.05505 | 0.05505 | 0.0 | 4.05 Comm | 0.054643 | 0.054643 | 0.054643 | 0.0 | 4.02 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.06 Other | | 0.1287 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 667940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667940 -410.29066 -410.29066 -167.1096 148.66967 -190.3707 -459.62775 -410.29066 0 668000 -410.29186 -410.29186 4.2437723 -13.688531 19.960398 6.4594505 -410.29186 0 668100 -410.29189 -410.29189 0.16400301 -4.6254137 1.1547128 3.9627099 -410.29189 0 668200 -410.29189 -410.29189 0.002308147 -0.00051922287 -0.041805929 0.049249593 -410.29189 0 668300 -410.29189 -410.29189 3.0355329e-05 -0.00030357611 -0.00035012679 0.00074476889 -410.29189 0 668372 -410.29189 -410.29189 -3.1668258e-07 -1.6577851e-07 -2.0109441e-06 1.2266749e-06 -410.29189 0 Loop time of 0.727394 on 1 procs for 432 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.290663723 -410.291886343 -410.291886343 Force two-norm initial, final = 0.465332 2.35465e-09 Force max component initial, final = 0.393314 1.72068e-09 Final line search alpha, max atom move = 1 1.72068e-09 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60117 | 0.60117 | 0.60117 | 0.0 | 82.65 Neigh | 0.039627 | 0.039627 | 0.039627 | 0.0 | 5.45 Comm | 0.015208 | 0.015208 | 0.015208 | 0.0 | 2.09 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.01 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.07 Other | | 0.07083 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668372 -410.33244 -410.33244 -173.73812 223.41351 -226.75008 -517.8778 -410.33244 0 668400 -410.33384 -410.33384 9.9159282 6.0902931 5.5182252 18.139266 -410.33384 0 668500 -410.33394 -410.33394 0.82626351 2.4984476 2.5850079 -2.6046649 -410.33394 0 668600 -410.33394 -410.33394 0.54538117 1.0605289 0.11085321 0.46476138 -410.33394 0 668671 -410.33394 -410.33394 -0.057331475 0.0025727492 -0.081546224 -0.093020951 -410.33394 0 Loop time of 0.678741 on 1 procs for 299 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.332444572 -410.333937235 -410.333937235 Force two-norm initial, final = 0.540769 0.000108116 Force max component initial, final = 0.443096 7.95978e-05 Final line search alpha, max atom move = 1 7.95978e-05 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57141 | 0.57141 | 0.57141 | 0.0 | 84.19 Neigh | 0.036036 | 0.036036 | 0.036036 | 0.0 | 5.31 Comm | 0.011052 | 0.011052 | 0.011052 | 0.0 | 1.63 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.05 Other | | 0.05983 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 668671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668671 -410.37435 -410.37435 -165.63517 274.56153 -257.38798 -514.07906 -410.37435 0 668700 -410.37572 -410.37572 -41.740939 -42.192985 -31.189025 -51.840808 -410.37572 0 668800 -410.37581 -410.37581 -4.2599883 -0.62246237 -2.939218 -9.2182847 -410.37581 0 668900 -410.37581 -410.37581 0.21736746 0.15270455 0.34863949 0.15075834 -410.37581 0 669000 -410.37581 -410.37581 0.19930499 0.42127958 -0.050032868 0.22666826 -410.37581 0 669100 -410.37581 -410.37581 0.024316021 0.0099081042 0.017172676 0.045867283 -410.37581 0 669200 -410.37581 -410.37581 0.00036502979 -0.00086453164 0.0010027072 0.00095691377 -410.37581 0 669300 -410.37581 -410.37581 2.0770746e-05 1.0445148e-05 -7.5203854e-06 5.9387474e-05 -410.37581 0 669400 -410.37581 -410.37581 -8.1551224e-08 -1.8716951e-07 4.0649366e-08 -9.8133531e-08 -410.37581 0 669500 -410.37581 -410.37581 1.8369297e-09 2.6706031e-09 8.2198776e-09 -5.3796918e-09 -410.37581 0 669513 -410.37581 -410.37581 -1.3859971e-08 -1.496827e-08 -1.4849439e-08 -1.1762204e-08 -410.37581 0 Loop time of 1.61921 on 1 procs for 842 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.374348165 -410.375808844 -410.375808844 Force two-norm initial, final = 0.563518 2.14213e-11 Force max component initial, final = 0.439778 1.27994e-11 Final line search alpha, max atom move = 1 1.27994e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.378 | 1.378 | 1.378 | 0.0 | 85.10 Neigh | 0.037817 | 0.037817 | 0.037817 | 0.0 | 2.34 Comm | 0.031066 | 0.031066 | 0.031066 | 0.0 | 1.92 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.0010707 | 0.0010707 | 0.0010707 | 0.0 | 0.07 Other | | 0.1711 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 669513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669513 -410.41022 -410.41022 -131.88561 305.84251 -276.56749 -424.93185 -410.41022 0 669600 -410.41125 -410.41125 4.0980208 3.7255927 3.9351144 4.6333554 -410.41125 0 669700 -410.41126 -410.41126 0.039442208 0.13436829 -0.13737881 0.12133714 -410.41126 0 669800 -410.41126 -410.41126 -0.086185404 -0.079992057 -0.077544791 -0.10101936 -410.41126 0 669900 -410.41126 -410.41126 0.0060122958 0.0043900692 0.0096470367 0.0039997813 -410.41126 0 669991 -410.41126 -410.41126 8.3457348e-07 2.6720424e-07 3.6245125e-06 -1.3879963e-06 -410.41126 0 Loop time of 0.685411 on 1 procs for 478 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.410223873 -410.411261008 -410.411261008 Force two-norm initial, final = 0.520116 3.3427e-09 Force max component initial, final = 0.363461 3.10039e-09 Final line search alpha, max atom move = 1 3.10039e-09 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58332 | 0.58332 | 0.58332 | 0.0 | 85.11 Neigh | 0.032994 | 0.032994 | 0.032994 | 0.0 | 4.81 Comm | 0.019018 | 0.019018 | 0.019018 | 0.0 | 2.77 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.07 Other | | 0.04948 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 669991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669991 -410.43255 -410.43255 -67.407938 317.99888 -279.05878 -241.16391 -410.43255 0 670000 -410.43285 -410.43285 44.33359 38.402367 26.426186 68.172216 -410.43285 0 670100 -410.43296 -410.43296 4.3257468 3.8129197 10.824758 -1.6604378 -410.43296 0 670200 -410.43296 -410.43296 0.40156121 0.27402837 0.54172099 0.38893429 -410.43296 0 670300 -410.43296 -410.43296 0.027825312 0.021244549 0.016108939 0.046122446 -410.43296 0 670400 -410.43296 -410.43296 9.7686915e-06 -3.7686242e-07 -0.00026591007 0.00029559301 -410.43296 0 670500 -410.43296 -410.43296 3.1573104e-07 1.1026947e-06 -4.1783614e-08 -1.1371797e-07 -410.43296 0 670561 -410.43296 -410.43296 -9.1906815e-09 -7.7245118e-09 -7.6922589e-09 -1.2155274e-08 -410.43296 0 Loop time of 0.935883 on 1 procs for 570 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.432548295 -410.43296096 -410.43296096 Force two-norm initial, final = 0.422501 1.49005e-11 Force max component initial, final = 0.271964 1.03964e-11 Final line search alpha, max atom move = 1 1.03964e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74913 | 0.74913 | 0.74913 | 0.0 | 80.05 Neigh | 0.085392 | 0.085392 | 0.085392 | 0.0 | 9.12 Comm | 0.018652 | 0.018652 | 0.018652 | 0.0 | 1.99 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.06 Other | | 0.08199 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 670561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670561 -410.43401 -410.43401 23.239266 305.40057 -261.027 25.344235 -410.43401 0 670600 -410.43411 -410.43411 0.21449036 0.35601681 0.50574497 -0.2182907 -410.43411 0 670700 -410.43411 -410.43411 -1.1562486 -2.0228093 -0.52645509 -0.91948138 -410.43411 0 670800 -410.43411 -410.43411 -0.27050802 -1.8387431 0.37867617 0.64854283 -410.43411 0 670900 -410.43411 -410.43411 -0.50341771 -0.69266521 0.13440904 -0.95199696 -410.43411 0 671000 -410.43411 -410.43411 0.36981478 0.59011017 0.12602166 0.3933125 -410.43411 0 671100 -410.43411 -410.43411 0.087487912 0.084412011 0.10963268 0.068419048 -410.43411 0 671200 -410.43411 -410.43411 0.028536375 0.044479588 0.019292396 0.021837139 -410.43411 0 671300 -410.43411 -410.43411 5.6620491e-05 0.0003415853 0.00040921045 -0.00058093428 -410.43411 0 671400 -410.43411 -410.43411 1.6965532e-07 6.9312112e-07 -2.4044902e-07 5.6293854e-08 -410.43411 0 671467 -410.43411 -410.43411 2.3889327e-08 -5.9581496e-09 -6.1645076e-09 8.3790639e-08 -410.43411 0 Loop time of 1.01642 on 1 procs for 906 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.434012676 -410.434110311 -410.434110311 Force two-norm initial, final = 0.345079 7.84416e-11 Force max component initial, final = 0.261174 7.16572e-11 Final line search alpha, max atom move = 1 7.16572e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89436 | 0.89436 | 0.89436 | 0.0 | 87.99 Neigh | 0.0032036 | 0.0032036 | 0.0032036 | 0.0 | 0.32 Comm | 0.040436 | 0.040436 | 0.040436 | 0.0 | 3.98 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.08 Other | | 0.0774 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671467 -410.40989 -410.40989 128.2904 266.12398 -221.76185 340.50908 -410.40989 0 671500 -410.41048 -410.41048 -102.432 -104.90932 -129.83169 -72.554993 -410.41048 0 671600 -410.41053 -410.41053 -0.33982983 -0.63080436 -1.0489661 0.66028096 -410.41053 0 671700 -410.41053 -410.41053 0.19447785 1.1276726 -0.1448506 -0.39938847 -410.41053 0 671800 -410.41053 -410.41053 0.010687594 0.011972233 0.0083048298 0.01178572 -410.41053 0 671900 -410.41053 -410.41053 -1.4971384e-06 6.0540177e-05 -7.6998656e-05 1.1967064e-05 -410.41053 0 672000 -410.41053 -410.41053 3.6302802e-07 1.9208858e-06 -8.7668839e-07 4.4886659e-08 -410.41053 0 672100 -410.41053 -410.41053 1.774812e-08 2.8389071e-08 2.2044896e-08 2.8103917e-09 -410.41053 0 672121 -410.41053 -410.41053 -2.5723225e-09 -1.5783473e-08 -1.1766783e-08 1.9833289e-08 -410.41053 0 Loop time of 1.01977 on 1 procs for 654 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.409890817 -410.410526342 -410.410526342 Force two-norm initial, final = 0.426241 2.43787e-11 Force max component initial, final = 0.291203 1.69602e-11 Final line search alpha, max atom move = 1 1.69602e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87724 | 0.87724 | 0.87724 | 0.0 | 86.02 Neigh | 0.018678 | 0.018678 | 0.018678 | 0.0 | 1.83 Comm | 0.019092 | 0.019092 | 0.019092 | 0.0 | 1.87 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.06 Other | | 0.104 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 672121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672121 -410.35994 -410.35994 228.63115 201.22258 -167.96083 652.63168 -410.35994 0 672200 -410.36205 -410.36205 21.786404 9.2045071 3.6837086 52.470996 -410.36205 0 672300 -410.36206 -410.36206 1.381088 2.4109214 0.070852664 1.66149 -410.36206 0 672400 -410.36206 -410.36206 0.60009102 1.0650088 -0.7100223 1.4452865 -410.36206 0 672500 -410.36206 -410.36206 -0.12360778 -0.84013172 -2.0877433 2.5570517 -410.36206 0 672600 -410.36206 -410.36206 0.11881111 0.19969762 0.074101763 0.082633961 -410.36206 0 672700 -410.36206 -410.36206 -0.00031097103 -0.00020149463 -1.8114477e-05 -0.00071330399 -410.36206 0 672800 -410.36206 -410.36206 -3.5907089e-05 -0.00039369096 -7.5511064e-05 0.00036148076 -410.36206 0 672900 -410.36206 -410.36206 2.2367352e-09 -3.1459997e-08 2.1993294e-08 1.6176909e-08 -410.36206 0 672916 -410.36206 -410.36206 1.547201e-07 1.3536341e-07 1.9190741e-07 1.3688949e-07 -410.36206 0 Loop time of 2.0068 on 1 procs for 795 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.359937728 -410.36206323 -410.36206323 Force two-norm initial, final = 0.629156 2.32935e-10 Force max component initial, final = 0.558187 1.64193e-10 Final line search alpha, max atom move = 1 1.64193e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6456 | 1.6456 | 1.6456 | 0.0 | 82.00 Neigh | 0.061046 | 0.061046 | 0.061046 | 0.0 | 3.04 Comm | 0.087986 | 0.087986 | 0.087986 | 0.0 | 4.38 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.05 Other | | 0.2109 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 53 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672916 -410.28835 -410.28835 306.79158 118.38682 -109.64597 911.63389 -410.28835 0 673000 -410.29238 -410.29238 -3.0465219 -5.1699283 11.427232 -15.39687 -410.29238 0 673100 -410.2924 -410.2924 -2.5656586 -3.2757179 -1.4724792 -2.9487786 -410.2924 0 673200 -410.29241 -410.29241 -0.24288196 -1.1812015 -0.51592877 0.96848444 -410.29241 0 673300 -410.29241 -410.29241 0.062393079 -0.62300609 0.65842946 0.15175587 -410.29241 0 673400 -410.29241 -410.29241 -0.39999723 -0.52226965 -0.3688692 -0.30885283 -410.29241 0 673406 -410.29241 -410.29241 -0.041727886 0.010632527 -0.090279237 -0.045536949 -410.29241 0 Loop time of 1.19126 on 1 procs for 490 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.288354329 -410.292406237 -410.292406237 Force two-norm initial, final = 0.834326 0.000104659 Force max component initial, final = 0.779849 7.72549e-05 Final line search alpha, max atom move = 1 7.72549e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96013 | 0.96013 | 0.96013 | 0.0 | 80.60 Neigh | 0.069344 | 0.069344 | 0.069344 | 0.0 | 5.82 Comm | 0.070921 | 0.070921 | 0.070921 | 0.0 | 5.95 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.01 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.05 Other | | 0.09017 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 673406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673406 -410.20184 -410.20184 355.17338 30.721451 -56.605151 1091.4038 -410.20184 0 673500 -410.20752 -410.20752 5.057032 20.620718 12.091155 -17.540777 -410.20752 0 673600 -410.20755 -410.20755 -0.36608831 -1.0229453 0.039823646 -0.11514324 -410.20755 0 673700 -410.20755 -410.20755 -0.0098816341 0.1220995 -0.11506555 -0.036678849 -410.20755 0 673800 -410.20755 -410.20755 1.3295243e-05 -0.00041460861 0.0003854748 6.9019544e-05 -410.20755 0 673896 -410.20755 -410.20755 1.5883336e-07 2.1308726e-07 9.6940283e-08 1.6647252e-07 -410.20755 0 Loop time of 1.15618 on 1 procs for 490 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.20183935 -410.207549956 -410.207549956 Force two-norm initial, final = 0.988344 2.51918e-10 Force max component initial, final = 0.933853 1.82406e-10 Final line search alpha, max atom move = 1 1.82406e-10 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92893 | 0.92893 | 0.92893 | 0.0 | 80.35 Neigh | 0.11359 | 0.11359 | 0.11359 | 0.0 | 9.82 Comm | 0.048522 | 0.048522 | 0.048522 | 0.0 | 4.20 Output | 0.0052011 | 0.0052011 | 0.0052011 | 0.0 | 0.45 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.06 Other | | 0.05929 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 673896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673896 -410.10748 -410.10748 376.71645 -48.654051 -17.038469 1195.8419 -410.10748 0 673900 -410.1107 -410.1107 -875.83633 -1358.8593 -1757.74 489.09032 -410.1107 0 674000 -410.11418 -410.11418 -0.65094642 0.075553175 -0.66115104 -1.3672414 -410.11418 0 674100 -410.11418 -410.11418 -0.21271537 -0.63291879 -1.0920479 1.0868205 -410.11418 0 674200 -410.11418 -410.11418 -0.13788964 -0.085236052 -0.23860836 -0.089824508 -410.11418 0 674300 -410.11418 -410.11418 0.020359851 0.074974492 -0.090931199 0.077036258 -410.11418 0 674400 -410.11418 -410.11418 -9.0789207e-05 -2.0239026e-05 -6.3916835e-05 -0.00018821176 -410.11418 0 674421 -410.11418 -410.11418 5.4405597e-07 2.7205347e-06 -3.5670073e-07 -7.3166609e-07 -410.11418 0 Loop time of 1.29701 on 1 procs for 525 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.107478401 -410.114179135 -410.114179135 Force two-norm initial, final = 1.08272 1.82206e-08 Force max component initial, final = 1.02349 4.21157e-09 Final line search alpha, max atom move = 1 4.21157e-09 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0757 | 1.0757 | 1.0757 | 0.0 | 82.94 Neigh | 0.071104 | 0.071104 | 0.071104 | 0.0 | 5.48 Comm | 0.055985 | 0.055985 | 0.055985 | 0.0 | 4.32 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.05 Other | | 0.0934 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674421 -410.01164 -410.01164 377.81078 -111.37877 3.3941606 1241.4169 -410.01164 0 674500 -410.01855 -410.01855 7.1776213 35.711349 0.010581214 -14.189066 -410.01855 0 674600 -410.01862 -410.01862 -1.5327041 -2.692629 -2.2559825 0.35049923 -410.01862 0 674700 -410.01862 -410.01862 -0.23124056 0.05962665 -0.180234 -0.57311432 -410.01862 0 674800 -410.01862 -410.01862 0.31054775 0.54714822 0.30396731 0.08052771 -410.01862 0 674900 -410.01862 -410.01862 4.3729746e-05 -5.6678164e-05 8.0022819e-05 0.00010784458 -410.01862 0 675000 -410.01862 -410.01862 -1.9262068e-09 1.4461157e-07 -2.481064e-07 9.7716211e-08 -410.01862 0 675059 -410.01862 -410.01862 8.7384763e-09 1.574596e-08 -5.6076799e-09 1.6077149e-08 -410.01862 0 Loop time of 1.32219 on 1 procs for 638 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.011642353 -410.018617765 -410.018617765 Force two-norm initial, final = 1.12571 2.11895e-11 Force max component initial, final = 1.06281 1.37614e-11 Final line search alpha, max atom move = 1 1.37614e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0916 | 1.0916 | 1.0916 | 0.0 | 82.56 Neigh | 0.056082 | 0.056082 | 0.056082 | 0.0 | 4.24 Comm | 0.05753 | 0.05753 | 0.05753 | 0.0 | 4.35 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.013063 | 0.013063 | 0.013063 | 0.0 | 0.99 Other | | 0.1038 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 675059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675059 -409.91961 -409.91961 364.26071 -151.34752 8.7035701 1235.4261 -409.91961 0 675100 -409.92605 -409.92605 -198.48683 -167.37702 -284.47745 -143.606 -409.92605 0 675200 -409.92623 -409.92623 1.8804499 1.3466526 -0.10936016 4.4040571 -409.92623 0 675300 -409.92623 -409.92623 1.496235 1.7915987 3.8042868 -1.1071805 -409.92623 0 675400 -409.92623 -409.92623 0.60107594 0.98679924 0.89838548 -0.081956888 -409.92623 0 675500 -409.92624 -409.92624 0.060022326 0.47567644 -1.307296 1.0116865 -409.92624 0 675600 -409.92624 -409.92624 0.009750304 0.013167156 0.039469789 -0.023386033 -409.92624 0 675700 -409.92624 -409.92624 -0.0076212482 -0.0090166414 -0.038170356 0.024323253 -409.92624 0 675800 -409.92624 -409.92624 0.0010887644 0.0026301979 -0.00046390188 0.0010999971 -409.92624 0 675838 -409.92624 -409.92624 -1.2396541e-06 -1.1860734e-06 -1.1407709e-06 -1.3921179e-06 -409.92624 0 Loop time of 1.9237 on 1 procs for 779 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.91960732 -409.92623555 -409.92623555 Force two-norm initial, final = 1.12109 2.02815e-09 Force max component initial, final = 1.05801 1.19197e-09 Final line search alpha, max atom move = 1 1.19197e-09 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6208 | 1.6208 | 1.6208 | 0.0 | 84.25 Neigh | 0.1181 | 0.1181 | 0.1181 | 0.0 | 6.14 Comm | 0.045484 | 0.045484 | 0.045484 | 0.0 | 2.36 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.05 Other | | 0.1382 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 675838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675838 -409.90611 -409.90611 94.144819 31.239063 -56.930024 308.12542 -409.90611 0 675900 -409.90645 -409.90645 -2.7586016 -2.7789586 -1.8480652 -3.648781 -409.90645 0 676000 -409.90645 -409.90645 0.15209873 0.069616019 0.039028664 0.34765151 -409.90645 0 676100 -409.90645 -409.90645 0.07401143 0.077368083 0.039060227 0.10560598 -409.90645 0 676200 -409.90645 -409.90645 -0.090530114 0.072434168 -0.23593047 -0.10809404 -409.90645 0 676300 -409.90645 -409.90645 9.774208e-06 -7.6833279e-05 7.2389615e-05 3.3766287e-05 -409.90645 0 676323 -409.90645 -409.90645 -5.9686644e-06 0.00015223297 -0.00014560097 -2.4538e-05 -409.90645 0 Loop time of 1.17591 on 1 procs for 485 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.90611084 -409.906454402 -409.906454402 Force two-norm initial, final = 0.279006 1.87692e-07 Force max component initial, final = 0.263956 1.30421e-07 Final line search alpha, max atom move = 1 1.30421e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0054 | 1.0054 | 1.0054 | 0.0 | 85.50 Neigh | 0.024474 | 0.024474 | 0.024474 | 0.0 | 2.08 Comm | 0.030322 | 0.030322 | 0.030322 | 0.0 | 2.58 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.05 Other | | 0.115 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 676323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676323 -409.81521 -409.81521 358.34857 -142.86601 14.50122 1203.4105 -409.81521 0 676400 -409.82113 -409.82113 3.9205047 4.9935752 6.191564 0.57637508 -409.82113 0 676500 -409.82123 -409.82123 -3.6725297 -2.5912737 -5.8957541 -2.5305612 -409.82123 0 676600 -409.82123 -409.82123 -0.29091522 0.04895205 -1.5156628 0.59396507 -409.82123 0 676700 -409.82124 -409.82124 -0.028669881 -0.099041883 -0.12325314 0.13628538 -409.82124 0 676800 -409.82124 -409.82124 0.0020324255 0.0067090855 -0.0045902469 0.0039784378 -409.82124 0 676900 -409.82124 -409.82124 -5.5439162e-05 -7.2440615e-05 -5.4248883e-05 -3.9627988e-05 -409.82124 0 677000 -409.82124 -409.82124 -1.0158695e-05 -4.6296656e-06 -1.3866656e-05 -1.1979764e-05 -409.82124 0 677100 -409.82124 -409.82124 9.4587989e-08 -1.6825317e-09 1.8953287e-07 9.5913632e-08 -409.82124 0 677200 -409.82124 -409.82124 -1.2957806e-08 -3.493474e-08 -1.3514273e-09 -2.5872496e-09 -409.82124 0 677204 -409.82124 -409.82124 -1.947371e-09 1.2069536e-09 -3.0038855e-09 -4.0451811e-09 -409.82124 0 Loop time of 2.10183 on 1 procs for 881 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.815212061 -409.821235316 -409.821235316 Force two-norm initial, final = 1.0886 5.48832e-12 Force max component initial, final = 1.03099 3.46507e-12 Final line search alpha, max atom move = 1 3.46507e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.729 | 1.729 | 1.729 | 0.0 | 82.26 Neigh | 0.084918 | 0.084918 | 0.084918 | 0.0 | 4.04 Comm | 0.032308 | 0.032308 | 0.032308 | 0.0 | 1.54 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.017231 | 0.017231 | 0.017231 | 0.0 | 0.82 Other | | 0.2382 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677204 -409.7418 -409.7418 315.33325 -146.02949 13.636671 1078.3926 -409.7418 0 677300 -409.74652 -409.74652 -4.2754078 -26.574277 40.59207 -26.844017 -409.74652 0 677400 -409.74654 -409.74654 -6.3947174 -6.1670891 -6.1700523 -6.847011 -409.74654 0 677500 -409.74654 -409.74654 -0.41451261 0.088866542 -0.59916263 -0.73324174 -409.74654 0 677600 -409.74654 -409.74654 -0.0034373855 -0.0041245736 -0.0041369755 -0.0020506076 -409.74654 0 677700 -409.74654 -409.74654 -1.6442279e-07 -9.3326878e-07 1.0612295e-06 -6.212291e-07 -409.74654 0 677754 -409.74654 -409.74654 1.1933607e-08 1.1926479e-08 1.2602342e-08 1.1272001e-08 -409.74654 0 Loop time of 1.33867 on 1 procs for 550 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.741795751 -409.746542949 -409.746542949 Force two-norm initial, final = 0.976118 2.18855e-11 Force max component initial, final = 0.924174 1.08029e-11 Final line search alpha, max atom move = 1 1.08029e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1025 | 1.1025 | 1.1025 | 0.0 | 82.36 Neigh | 0.057848 | 0.057848 | 0.057848 | 0.0 | 4.32 Comm | 0.040721 | 0.040721 | 0.040721 | 0.0 | 3.04 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.05 Other | | 0.1368 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 677754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677754 -409.6799 -409.6799 264.85842 -135.32044 10.669738 919.22596 -409.6799 0 677800 -409.68321 -409.68321 10.749129 6.5106708 2.3200877 23.416629 -409.68321 0 677900 -409.68333 -409.68333 -0.88655949 -0.90715344 -1.8521071 0.099582054 -409.68333 0 678000 -409.68333 -409.68333 -0.60671679 -1.048858 -0.49494111 -0.27635127 -409.68333 0 678100 -409.68333 -409.68333 -0.41183181 -1.3405272 0.47924538 -0.37421359 -409.68333 0 678200 -409.68333 -409.68333 0.1770079 0.38946831 0.087346562 0.054208823 -409.68333 0 678300 -409.68333 -409.68333 -0.0086849832 0.0015080777 -0.0075623397 -0.020000687 -409.68333 0 678400 -409.68333 -409.68333 -0.015743344 -0.024526628 -0.013174413 -0.0095289891 -409.68333 0 678500 -409.68333 -409.68333 0.00012274236 0.0014005752 -0.00075202187 -0.00028032631 -409.68333 0 678600 -409.68333 -409.68333 2.4736064e-07 2.1943461e-07 1.5384091e-07 3.6880642e-07 -409.68333 0 678614 -409.68333 -409.68333 -1.0611154e-08 2.5492544e-09 -2.0209822e-08 -1.4172896e-08 -409.68333 0 Loop time of 2.01364 on 1 procs for 860 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.679898287 -409.683327686 -409.683327686 Force two-norm initial, final = 0.832892 2.43672e-11 Force max component initial, final = 0.787995 1.73284e-11 Final line search alpha, max atom move = 1 1.73284e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6923 | 1.6923 | 1.6923 | 0.0 | 84.04 Neigh | 0.07341 | 0.07341 | 0.07341 | 0.0 | 3.65 Comm | 0.03044 | 0.03044 | 0.03044 | 0.0 | 1.51 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 0.05 Other | | 0.2163 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678614 -409.62936 -409.62936 216.89612 -103.12635 6.9892532 746.82545 -409.62936 0 678700 -409.63161 -409.63161 -1.2896983 2.0047797 -2.9179193 -2.9559554 -409.63161 0 678800 -409.63163 -409.63163 0.10884674 -0.15709881 0.61435345 -0.13071443 -409.63163 0 678900 -409.63163 -409.63163 0.38306801 0.32354605 0.54814057 0.27751739 -409.63163 0 679000 -409.63163 -409.63163 -0.052149242 -0.076888942 -0.06103588 -0.018522905 -409.63163 0 679100 -409.63163 -409.63163 -0.0029328345 -0.011139922 0.0014175067 0.00092391188 -409.63163 0 679200 -409.63163 -409.63163 -5.6980738e-05 -7.3954585e-05 -0.00010980166 1.2814035e-05 -409.63163 0 679300 -409.63163 -409.63163 -0.00014674266 -0.00013833204 1.2314751e-05 -0.0003142107 -409.63163 0 679400 -409.63163 -409.63163 -5.8387495e-08 1.6827452e-07 4.1125077e-08 -3.8456208e-07 -409.63163 0 679454 -409.63163 -409.63163 -1.2630413e-08 8.8190175e-12 -2.2058547e-08 -1.5841512e-08 -409.63163 0 Loop time of 1.92791 on 1 procs for 840 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.629356719 -409.631629658 -409.631629658 Force two-norm initial, final = 0.675945 2.71136e-11 Force max component initial, final = 0.640364 1.89176e-11 Final line search alpha, max atom move = 1 1.89176e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.642 | 1.642 | 1.642 | 0.0 | 85.17 Neigh | 0.082687 | 0.082687 | 0.082687 | 0.0 | 4.29 Comm | 0.03112 | 0.03112 | 0.03112 | 0.0 | 1.61 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 0.06 Other | | 0.1708 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 679454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679454 -409.59001 -409.59001 174.4304 -53.63225 4.8306962 572.09276 -409.59001 0 679500 -409.59131 -409.59131 -4.2728254 -5.6087328 -5.7224538 -1.4872896 -409.59131 0 679600 -409.59136 -409.59136 -0.25330949 0.33029121 3.0089773 -4.099197 -409.59136 0 679700 -409.59136 -409.59136 0.64055252 1.3336063 -0.77489739 1.3629486 -409.59136 0 679800 -409.59136 -409.59136 0.15407968 -0.54076636 1.0124503 -0.0094448776 -409.59136 0 679900 -409.59136 -409.59136 -0.020787565 -0.024723241 -0.010162005 -0.027477451 -409.59136 0 680000 -409.59136 -409.59136 -0.00042475401 -0.0042925934 -0.00057995491 0.0035982863 -409.59136 0 680030 -409.59136 -409.59136 -0.004298761 -0.0062888911 -0.0043044841 -0.0023029079 -409.59136 0 Loop time of 0.837916 on 1 procs for 576 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.590006118 -409.591359019 -409.591359019 Force two-norm initial, final = 0.515704 6.86295e-06 Force max component initial, final = 0.49064 5.39465e-06 Final line search alpha, max atom move = 1 5.39465e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6992 | 0.6992 | 0.6992 | 0.0 | 83.45 Neigh | 0.04267 | 0.04267 | 0.04267 | 0.0 | 5.09 Comm | 0.018202 | 0.018202 | 0.018202 | 0.0 | 2.17 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.07 Other | | 0.07713 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680030 -409.56219 -409.56219 129.19513 -10.721756 2.9443793 395.36277 -409.56219 0 680100 -409.56284 -409.56284 0.32874773 -3.4676175 1.7125298 2.7413309 -409.56284 0 680200 -409.56285 -409.56285 0.25153227 0.22466301 0.21214025 0.31779355 -409.56285 0 680300 -409.56285 -409.56285 0.019697844 0.051083089 0.057622057 -0.049611613 -409.56285 0 680400 -409.56285 -409.56285 -0.011027432 -0.043554455 -0.013909688 0.024381847 -409.56285 0 680500 -409.56285 -409.56285 -5.89391e-05 -0.00021906573 -0.00019043137 0.00023267979 -409.56285 0 680600 -409.56285 -409.56285 5.306864e-07 2.1156705e-06 -9.8194009e-06 9.2957897e-06 -409.56285 0 680676 -409.56285 -409.56285 1.429613e-08 1.6151247e-08 6.5377684e-09 2.0199375e-08 -409.56285 0 Loop time of 1.3078 on 1 procs for 646 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.562189373 -409.562852931 -409.562852931 Force two-norm initial, final = 0.355479 2.9122e-11 Force max component initial, final = 0.339128 1.7326e-11 Final line search alpha, max atom move = 1 1.7326e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.105 | 1.105 | 1.105 | 0.0 | 84.49 Neigh | 0.042185 | 0.042185 | 0.042185 | 0.0 | 3.23 Comm | 0.051076 | 0.051076 | 0.051076 | 0.0 | 3.91 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.05 Other | | 0.1087 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680676 -409.54678 -409.54678 74.858939 9.6453344 -1.4441702 216.37565 -409.54678 0 680700 -409.54697 -409.54697 27.41359 22.495577 31.061989 28.683205 -409.54697 0 680800 -409.54699 -409.54699 -0.1744161 -0.086625867 0.083069341 -0.51969176 -409.54699 0 680900 -409.54699 -409.54699 -0.021788372 -0.021604823 -0.00135204 -0.042408254 -409.54699 0 681000 -409.54699 -409.54699 -0.0066069002 -0.016585231 -0.014010269 0.0107748 -409.54699 0 681100 -409.54699 -409.54699 -0.0088525946 -0.010307875 -0.0081851735 -0.0080647351 -409.54699 0 681200 -409.54699 -409.54699 -4.7746549e-07 -4.4572288e-07 -4.9090929e-07 -4.9576431e-07 -409.54699 0 681300 -409.54699 -409.54699 -2.5780727e-08 -4.6592017e-08 -8.7019883e-09 -2.2048175e-08 -409.54699 0 681307 -409.54699 -409.54699 1.541404e-08 1.5280768e-08 4.7909787e-09 2.6170373e-08 -409.54699 0 Loop time of 0.900214 on 1 procs for 631 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.546776613 -409.546985746 -409.546985746 Force two-norm initial, final = 0.195068 2.99311e-11 Force max component initial, final = 0.185622 2.24507e-11 Final line search alpha, max atom move = 1 2.24507e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77846 | 0.77846 | 0.77846 | 0.0 | 86.47 Neigh | 0.030309 | 0.030309 | 0.030309 | 0.0 | 3.37 Comm | 0.02727 | 0.02727 | 0.02727 | 0.0 | 3.03 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.07 Other | | 0.06333 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 681307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681307 -409.54459 -409.54459 14.568725 14.567307 -9.4010704 38.539938 -409.54459 0 681400 -409.54461 -409.54461 -0.39077831 -0.35691289 -0.33926969 -0.47615234 -409.54461 0 681500 -409.54461 -409.54461 -0.018208312 -0.034186612 -0.0085669026 -0.011871422 -409.54461 0 681600 -409.54461 -409.54461 -0.081224023 -0.10676118 -0.083776592 -0.053134299 -409.54461 0 681700 -409.54461 -409.54461 -2.3643651e-05 0.00021979466 -0.00071240488 0.00042167927 -409.54461 0 681800 -409.54461 -409.54461 1.2970558e-07 2.6170664e-07 -6.738861e-08 1.9479872e-07 -409.54461 0 681900 -409.54461 -409.54461 5.6230976e-09 6.6968948e-10 7.2963413e-09 8.9032621e-09 -409.54461 0 681945 -409.54461 -409.54461 3.6926322e-09 -3.5998175e-10 6.4128255e-09 5.0250529e-09 -409.54461 0 Loop time of 1.24348 on 1 procs for 638 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.544594476 -409.544610063 -409.544610063 Force two-norm initial, final = 0.0397647 8.35194e-12 Force max component initial, final = 0.0330646 5.50189e-12 Final line search alpha, max atom move = 1 5.50189e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0765 | 1.0765 | 1.0765 | 0.0 | 86.57 Neigh | 0.0038643 | 0.0038643 | 0.0038643 | 0.0 | 0.31 Comm | 0.017966 | 0.017966 | 0.017966 | 0.0 | 1.44 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.05 Other | | 0.1444 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681945 -409.55566 -409.55566 -46.237752 14.287325 -17.583261 -135.41732 -409.55566 0 682000 -409.55575 -409.55575 -5.312251 -9.7161589 -1.3471337 -4.8734603 -409.55575 0 682100 -409.55576 -409.55576 -1.5616247 -3.1939982 -0.36160583 -1.1292702 -409.55576 0 682200 -409.55576 -409.55576 -5.4636651e-05 -0.046665084 0.10556434 -0.059063165 -409.55576 0 682300 -409.55576 -409.55576 -0.053181674 -0.056028932 -0.05233824 -0.051177852 -409.55576 0 682400 -409.55576 -409.55576 -2.2750127e-07 -9.8622941e-06 1.4024584e-05 -4.844794e-06 -409.55576 0 682500 -409.55576 -409.55576 -4.6348026e-08 -1.9434152e-07 -1.3926345e-08 6.9223783e-08 -409.55576 0 682574 -409.55576 -409.55576 -2.7142466e-09 -2.611664e-09 -1.2773939e-09 -4.253682e-09 -409.55576 0 Loop time of 1.15776 on 1 procs for 629 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.555663649 -409.55575704 -409.55575704 Force two-norm initial, final = 0.124303 5.55942e-12 Force max component initial, final = 0.11618 3.64942e-12 Final line search alpha, max atom move = 1 3.64942e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97241 | 0.97241 | 0.97241 | 0.0 | 83.99 Neigh | 0.024156 | 0.024156 | 0.024156 | 0.0 | 2.09 Comm | 0.030813 | 0.030813 | 0.030813 | 0.0 | 2.66 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.06 Other | | 0.1296 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682574 -409.57909 -409.57909 -102.76971 19.073714 -21.673782 -305.70906 -409.57909 0 682600 -409.5795 -409.5795 -32.645683 -40.181689 -6.227814 -51.527545 -409.5795 0 682700 -409.57952 -409.57952 1.2720642 2.190746 1.5038565 0.12159013 -409.57952 0 682800 -409.57952 -409.57952 0.069683715 -0.052539312 0.12287848 0.13871198 -409.57952 0 682827 -409.57952 -409.57952 -0.052474173 -0.067997795 -0.013738646 -0.075686078 -409.57952 0 Loop time of 0.471983 on 1 procs for 253 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.579093397 -409.579523675 -409.579523675 Force two-norm initial, final = 0.276508 9.91664e-05 Force max component initial, final = 0.262269 6.49321e-05 Final line search alpha, max atom move = 1 6.49321e-05 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36153 | 0.36153 | 0.36153 | 0.0 | 76.60 Neigh | 0.024057 | 0.024057 | 0.024057 | 0.0 | 5.10 Comm | 0.033636 | 0.033636 | 0.033636 | 0.0 | 7.13 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.05 Other | | 0.05244 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 682827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682827 -409.61385 -409.61385 -151.18618 43.260043 -21.562879 -475.25569 -409.61385 0 682900 -409.61485 -409.61485 -2.0774917 -4.8316301 19.575753 -20.976598 -409.61485 0 683000 -409.61486 -409.61486 3.0251452 2.7190579 2.0952995 4.2610782 -409.61486 0 683100 -409.61486 -409.61486 0.012105182 -0.0012950165 0.15790627 -0.12029571 -409.61486 0 683200 -409.61486 -409.61486 -0.0014726547 -0.0014688416 -0.0014928442 -0.0014562783 -409.61486 0 683300 -409.61486 -409.61486 6.5367552e-08 5.109336e-08 1.0128165e-07 4.3727642e-08 -409.61486 0 683365 -409.61486 -409.61486 -3.5335528e-10 2.2781089e-09 -1.3602848e-10 -3.2021463e-09 -409.61486 0 Loop time of 0.856583 on 1 procs for 538 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.613847309 -409.614857098 -409.614857098 Force two-norm initial, final = 0.428859 5.38145e-12 Force max component initial, final = 0.407683 2.74695e-12 Final line search alpha, max atom move = 1 2.74695e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70986 | 0.70986 | 0.70986 | 0.0 | 82.87 Neigh | 0.035614 | 0.035614 | 0.035614 | 0.0 | 4.16 Comm | 0.032342 | 0.032342 | 0.032342 | 0.0 | 3.78 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.08 Other | | 0.07802 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 683365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683365 -409.65961 -409.65961 -196.4279 80.898971 -20.569133 -649.61355 -409.65961 0 683400 -409.66137 -409.66137 47.892869 156.28165 -61.05549 48.452445 -409.66137 0 683500 -409.66146 -409.66146 -6.6207799 -4.8410306 0.40397762 -15.425287 -409.66146 0 683600 -409.66146 -409.66146 0.0022399958 0.16373951 0.0035314115 -0.16055093 -409.66146 0 683641 -409.66146 -409.66146 -8.6645865e-05 -0.00067487734 -0.0052947614 0.0057097011 -409.66146 0 Loop time of 0.601236 on 1 procs for 276 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.659609267 -409.661458397 -409.661458397 Force two-norm initial, final = 0.586188 1.10803e-05 Force max component initial, final = 0.557168 4.89748e-06 Final line search alpha, max atom move = 1 4.89748e-06 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41345 | 0.41345 | 0.41345 | 0.0 | 68.77 Neigh | 0.083059 | 0.083059 | 0.083059 | 0.0 | 13.81 Comm | 0.034613 | 0.034613 | 0.034613 | 0.0 | 5.76 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.01 Modify | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.05 Other | | 0.06977 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 683641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683641 -409.71694 -409.71694 -247.01164 108.09486 -21.554284 -827.57549 -409.71694 0 683700 -409.71985 -409.71985 -29.515744 -65.286049 -16.901424 -6.3597587 -409.71985 0 683800 -409.71991 -409.71991 -1.8008453 -0.36299711 -9.4316509 4.3921122 -409.71991 0 683900 -409.71991 -409.71991 -0.72613547 -0.61875826 -0.78833879 -0.77130937 -409.71991 0 684000 -409.71991 -409.71991 0.0023806346 -0.70612874 0.69711767 0.016152976 -409.71991 0 684100 -409.71991 -409.71991 -0.47197775 -0.28280674 -0.5847376 -0.5483889 -409.71991 0 684200 -409.71991 -409.71991 0.0055524517 0.00025380904 0.0067223792 0.009681167 -409.71991 0 684300 -409.71991 -409.71991 -5.5697854e-05 6.2714713e-05 -5.8027522e-05 -0.00017178075 -409.71991 0 684400 -409.71991 -409.71991 1.3344344e-08 2.8538594e-06 3.1113045e-06 -5.9251309e-06 -409.71991 0 684495 -409.71991 -409.71991 -3.41724e-08 -3.4331159e-08 -3.7236044e-08 -3.0949997e-08 -409.71991 0 Loop time of 1.37804 on 1 procs for 854 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.716939513 -409.719911209 -409.719911209 Force two-norm initial, final = 0.745644 5.10878e-11 Force max component initial, final = 0.709665 3.19235e-11 Final line search alpha, max atom move = 1 3.19235e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1548 | 1.1548 | 1.1548 | 0.0 | 83.80 Neigh | 0.061304 | 0.061304 | 0.061304 | 0.0 | 4.45 Comm | 0.038106 | 0.038106 | 0.038106 | 0.0 | 2.77 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.06 Other | | 0.1228 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 684495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684495 -409.78673 -409.78673 -300.79403 114.58207 -24.438028 -992.52614 -409.78673 0 684500 -409.78966 -409.78966 -156.37583 -345.58112 198.45765 -322.00403 -409.78966 0 684600 -409.79102 -409.79102 2.0121612 -0.076217707 -3.8818548 9.9945561 -409.79102 0 684700 -409.79103 -409.79103 0.62947159 -0.32312481 -0.82878146 3.040321 -409.79103 0 684800 -409.79103 -409.79103 0.55633296 0.91267695 1.0710168 -0.31469488 -409.79103 0 684900 -409.79103 -409.79103 0.21061895 0.65837919 0.31595456 -0.34247689 -409.79103 0 685000 -409.79103 -409.79103 0.010515458 0.0058495069 0.012061343 0.013635524 -409.79103 0 685100 -409.79103 -409.79103 1.3428192e-05 5.6435907e-05 4.5612383e-06 -2.0712568e-05 -409.79103 0 685200 -409.79103 -409.79103 1.686269e-07 -6.6297905e-07 8.555699e-07 3.1328985e-07 -409.79103 0 685300 -409.79103 -409.79103 -1.6457038e-08 -1.5313307e-08 -1.5583812e-08 -1.8473996e-08 -409.79103 0 685319 -409.79103 -409.79103 -1.1932882e-09 -2.6895629e-09 -4.1046686e-09 3.2143669e-09 -409.79103 0 Loop time of 0.959823 on 1 procs for 824 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.786730018 -409.791029863 -409.791029863 Force two-norm initial, final = 0.892109 7.61185e-12 Force max component initial, final = 0.850901 3.51798e-12 Final line search alpha, max atom move = 1 3.51798e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79235 | 0.79235 | 0.79235 | 0.0 | 82.55 Neigh | 0.047716 | 0.047716 | 0.047716 | 0.0 | 4.97 Comm | 0.024611 | 0.024611 | 0.024611 | 0.0 | 2.56 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.08 Other | | 0.09422 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 685319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685319 -409.86919 -409.86919 -345.88459 109.82827 -25.74338 -1121.7387 -409.86919 0 685400 -409.87476 -409.87476 -48.847148 -44.360491 -29.026715 -73.154237 -409.87476 0 685500 -409.8748 -409.8748 1.3074503 -1.0856977 0.99630126 4.0117474 -409.8748 0 685600 -409.8748 -409.8748 1.20823 0.19605793 1.0726663 2.3559658 -409.8748 0 685700 -409.8748 -409.8748 -2.213761 -1.6804361 -2.3437113 -2.6171354 -409.8748 0 685800 -409.8748 -409.8748 -0.077912061 -0.090139219 -0.049031352 -0.094565611 -409.8748 0 685900 -409.8748 -409.8748 -0.00012074211 -0.0014356894 0.0021299348 -0.0010564718 -409.8748 0 686000 -409.8748 -409.8748 -8.0377531e-06 5.4533486e-05 7.0618134e-05 -0.00014926488 -409.8748 0 686056 -409.8748 -409.8748 2.1614384e-06 2.0246081e-06 2.2697662e-06 2.1899407e-06 -409.8748 0 Loop time of 0.989181 on 1 procs for 737 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.869186212 -409.874799015 -409.874799015 Force two-norm initial, final = 1.00726 6.48918e-09 Force max component initial, final = 0.961385 1.94468e-09 Final line search alpha, max atom move = 1 1.94468e-09 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8392 | 0.8392 | 0.8392 | 0.0 | 84.84 Neigh | 0.036295 | 0.036295 | 0.036295 | 0.0 | 3.67 Comm | 0.032962 | 0.032962 | 0.032962 | 0.0 | 3.33 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.07 Other | | 0.07988 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 686056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686056 -409.96301 -409.96301 -376.39225 97.687291 -24.768663 -1202.0954 -409.96301 0 686100 -409.96942 -409.96942 115.92342 103.70418 111.88503 132.18105 -409.96942 0 686200 -409.96968 -409.96968 0.24631105 -1.9829626 2.1798221 0.54207359 -409.96968 0 686300 -409.96969 -409.96969 -0.80147397 -0.63930605 -0.62407455 -1.1410413 -409.96969 0 686400 -409.96969 -409.96969 -0.23136362 -0.21414184 -0.15120598 -0.32874303 -409.96969 0 686500 -409.96969 -409.96969 0.36956441 0.56725844 0.21115972 0.33027509 -409.96969 0 686600 -409.96969 -409.96969 0.057966485 0.061046096 -0.080025719 0.19287908 -409.96969 0 686700 -409.96969 -409.96969 0.062832426 0.13845588 -0.050655795 0.1006972 -409.96969 0 686800 -409.96969 -409.96969 -0.0034574224 -0.0300203 0.025518762 -0.0058707289 -409.96969 0 686900 -409.96969 -409.96969 -7.7377046e-05 0.00021852364 -0.00045797046 7.3156831e-06 -409.96969 0 687000 -409.96969 -409.96969 -2.4807483e-07 2.196375e-07 2.5090258e-07 -1.2147646e-06 -409.96969 0 687100 -409.96969 -409.96969 6.5611768e-11 -7.5769641e-09 4.2821705e-09 3.491629e-09 -409.96969 0 687120 -409.96969 -409.96969 -6.2026589e-09 -4.0644566e-09 -7.0662213e-09 -7.4772988e-09 -409.96969 0 Loop time of 1.58043 on 1 procs for 1064 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.963010122 -409.969686104 -409.969686104 Force two-norm initial, final = 1.08 9.63658e-12 Force max component initial, final = 1.02991 6.40736e-12 Final line search alpha, max atom move = 1 6.40736e-12 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3551 | 1.3551 | 1.3551 | 0.0 | 85.74 Neigh | 0.041986 | 0.041986 | 0.041986 | 0.0 | 2.66 Comm | 0.031735 | 0.031735 | 0.031735 | 0.0 | 2.01 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 0.06 Other | | 0.1504 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 87 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687120 -410.06527 -410.06527 -392.08568 72.462839 -18.250115 -1230.4698 -410.06527 0 687200 -410.07243 -410.07243 -30.390306 -28.789308 -83.092878 20.711267 -410.07243 0 687300 -410.07257 -410.07257 -4.9860805 -1.4458071 -6.1100125 -7.4024217 -410.07257 0 687400 -410.07257 -410.07257 -1.2790877 -0.58294988 -1.7332599 -1.5210533 -410.07257 0 687500 -410.07257 -410.07257 0.081224534 -0.22254774 0.61689767 -0.15067634 -410.07257 0 687600 -410.07257 -410.07257 0.20448508 0.30474508 -0.24229475 0.55100491 -410.07257 0 687700 -410.07257 -410.07257 0.033188453 -0.032245254 0.056728989 0.075081624 -410.07257 0 687800 -410.07257 -410.07257 0.05470759 0.042003292 0.13336752 -0.01124804 -410.07257 0 Loop time of 1.10867 on 1 procs for 680 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.065265905 -410.072572816 -410.072572816 Force two-norm initial, final = 1.10673 0.000128439 Force max component initial, final = 1.05384 0.000114185 Final line search alpha, max atom move = 1 0.000114185 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93842 | 0.93842 | 0.93842 | 0.0 | 84.64 Neigh | 0.070789 | 0.070789 | 0.070789 | 0.0 | 6.39 Comm | 0.022164 | 0.022164 | 0.022164 | 0.0 | 2.00 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.06 Other | | 0.07652 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687800 -410.17132 -410.17132 -386.07765 39.638866 3.92604 -1201.7979 -410.17132 0 687900 -410.17861 -410.17861 -4.1160494 -8.2656375 -6.2525003 2.1699896 -410.17861 0 688000 -410.17862 -410.17862 -1.9188362 -3.7998153 -1.8861278 -0.070565596 -410.17862 0 688100 -410.17862 -410.17862 -2.2868597 -0.44877082 -0.76530549 -5.6465028 -410.17862 0 688200 -410.17862 -410.17862 -1.0299518 -2.3199636 -0.72478089 -0.045110765 -410.17862 0 688300 -410.17862 -410.17862 -0.27485405 -0.79589272 -0.61528647 0.58661703 -410.17862 0 688400 -410.17862 -410.17862 -0.020994205 0.036015429 -0.070865582 -0.028132462 -410.17862 0 688404 -410.17862 -410.17862 -0.10976884 -0.071653225 -0.084765732 -0.17288755 -410.17862 0 Loop time of 0.944596 on 1 procs for 604 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.171322791 -410.178622816 -410.178622816 Force two-norm initial, final = 1.08274 0.000183024 Force max component initial, final = 1.02892 0.000148049 Final line search alpha, max atom move = 1 0.000148049 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83115 | 0.83115 | 0.83115 | 0.0 | 87.99 Neigh | 0.023568 | 0.023568 | 0.023568 | 0.0 | 2.50 Comm | 0.017713 | 0.017713 | 0.017713 | 0.0 | 1.88 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.07 Other | | 0.07144 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 688404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688404 -410.27471 -410.27471 -354.91668 0.37439123 45.204437 -1110.3289 -410.27471 0 688500 -410.28118 -410.28118 15.419547 -4.024207 12.731634 37.551212 -410.28118 0 688600 -410.28123 -410.28123 -1.6760395 -0.94220243 -4.30549 0.219574 -410.28123 0 688700 -410.28123 -410.28123 -1.7966191 -3.2550083 -3.0352698 0.90042065 -410.28123 0 688800 -410.28123 -410.28123 0.023049192 0.081605873 0.0099523084 -0.022410606 -410.28123 0 688900 -410.28123 -410.28123 1.4496714e-05 0.00011414472 -4.6956699e-06 -6.5958907e-05 -410.28123 0 689000 -410.28123 -410.28123 -2.3428943e-07 -6.7444386e-07 -1.9446513e-06 1.9162269e-06 -410.28123 0 689097 -410.28123 -410.28123 3.9881677e-09 9.9798146e-09 1.248226e-09 7.3646265e-10 -410.28123 0 Loop time of 1.21517 on 1 procs for 693 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.274711602 -410.281231784 -410.281231784 Force two-norm initial, final = 1.00329 1.15738e-11 Force max component initial, final = 0.950293 8.5373e-12 Final line search alpha, max atom move = 1 8.5373e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99377 | 0.99377 | 0.99377 | 0.0 | 81.78 Neigh | 0.04042 | 0.04042 | 0.04042 | 0.0 | 3.33 Comm | 0.053755 | 0.053755 | 0.053755 | 0.0 | 4.42 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.06 Other | | 0.1264 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 689097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689097 -410.36762 -410.36762 -300.91345 -51.153149 101.09027 -952.67747 -410.36762 0 689100 -410.36887 -410.36887 582.4787 362.27092 -280.53934 1665.7045 -410.36887 0 689200 -410.37258 -410.37258 1.9634683 -3.1028366 3.5617339 5.4315076 -410.37258 0 689300 -410.37263 -410.37263 0.76186023 0.96568971 0.99055691 0.32933406 -410.37263 0 689400 -410.37263 -410.37263 0.86277375 1.82634 0.15762253 0.60435869 -410.37263 0 689500 -410.37263 -410.37263 0.013882041 0.020756822 0.011422632 0.0094666687 -410.37263 0 689600 -410.37263 -410.37263 0.00018278213 9.7373228e-05 6.6510898e-05 0.00038446226 -410.37263 0 689700 -410.37263 -410.37263 -4.4609457e-08 -1.5408222e-07 -7.7457517e-09 2.7999598e-08 -410.37263 0 689702 -410.37263 -410.37263 -2.3751112e-06 6.8885126e-06 -6.236754e-06 -7.7770921e-06 -410.37263 0 Loop time of 1.07132 on 1 procs for 605 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.36761536 -410.372629277 -410.372629277 Force two-norm initial, final = 0.867873 1.0395e-08 Force max component initial, final = 0.815124 6.65565e-09 Final line search alpha, max atom move = 1 6.65565e-09 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91193 | 0.91193 | 0.91193 | 0.0 | 85.12 Neigh | 0.044075 | 0.044075 | 0.044075 | 0.0 | 4.11 Comm | 0.031972 | 0.031972 | 0.031972 | 0.0 | 2.98 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.06 Other | | 0.08259 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 689702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689702 -410.44207 -410.44207 -228.14767 -116.27024 163.49733 -731.67011 -410.44207 0 689800 -410.44514 -410.44514 7.2549207 10.110299 8.8896751 2.7647878 -410.44514 0 689900 -410.44516 -410.44516 2.5792285 0.26452824 2.9927294 4.4804278 -410.44516 0 690000 -410.44516 -410.44516 -0.011332195 0.59043757 0.37622063 -1.0006548 -410.44516 0 690100 -410.44516 -410.44516 0.017437825 -0.19111777 0.26019463 -0.016763383 -410.44516 0 690200 -410.44516 -410.44516 0.0065268138 0.0034331798 0.0074638401 0.0086834213 -410.44516 0 690300 -410.44516 -410.44516 2.4285288e-06 -1.3433825e-05 2.2281553e-05 -1.562141e-06 -410.44516 0 690400 -410.44516 -410.44516 1.6608889e-07 6.9949979e-08 4.0923264e-08 3.8739343e-07 -410.44516 0 690488 -410.44516 -410.44516 1.8475238e-08 2.2134845e-08 2.0545912e-08 1.2744956e-08 -410.44516 0 Loop time of 1.22483 on 1 procs for 786 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.442071549 -410.445162931 -410.445162931 Force two-norm initial, final = 0.686074 3.35021e-11 Force max component initial, final = 0.625876 1.89303e-11 Final line search alpha, max atom move = 1 1.89303e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99112 | 0.99112 | 0.99112 | 0.0 | 80.92 Neigh | 0.10633 | 0.10633 | 0.10633 | 0.0 | 8.68 Comm | 0.024504 | 0.024504 | 0.024504 | 0.0 | 2.00 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.06 Other | | 0.1019 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 690488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690488 -410.49171 -410.49171 -141.32737 -188.05479 224.98424 -460.91157 -410.49171 0 690500 -410.49284 -410.49284 26.467948 29.453598 -7.8917629 57.842009 -410.49284 0 690600 -410.49303 -410.49303 0.93246065 1.0831127 0.90885804 0.80541122 -410.49303 0 690700 -410.49303 -410.49303 -0.48595662 -0.39391691 -0.49135975 -0.57259318 -410.49303 0 690800 -410.49303 -410.49303 0.052621797 0.063530874 0.048671243 0.045663274 -410.49303 0 690900 -410.49303 -410.49303 0.002131587 0.002109069 0.0022169235 0.0020687683 -410.49303 0 691000 -410.49303 -410.49303 3.7447387e-07 2.3629121e-07 5.9169614e-07 2.9543427e-07 -410.49303 0 691052 -410.49303 -410.49303 1.0928711e-08 1.3376997e-08 2.0683683e-08 -1.2745474e-09 -410.49303 0 Loop time of 1.17714 on 1 procs for 564 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.491706952 -410.493030701 -410.493030701 Force two-norm initial, final = 0.489592 3.27116e-11 Force max component initial, final = 0.394196 1.76842e-11 Final line search alpha, max atom move = 1 1.76842e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0292 | 1.0292 | 1.0292 | 0.0 | 87.43 Neigh | 0.045486 | 0.045486 | 0.045486 | 0.0 | 3.86 Comm | 0.017339 | 0.017339 | 0.017339 | 0.0 | 1.47 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.05 Other | | 0.08447 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 691052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691052 -410.51365 -410.51365 -51.754334 -257.27635 276.46695 -174.4536 -410.51365 0 691100 -410.51392 -410.51392 -6.4269919 8.8026093 -15.950803 -12.132782 -410.51392 0 691200 -410.51393 -410.51393 -0.53765926 2.5442632 -2.0313555 -2.1258855 -410.51393 0 691300 -410.51393 -410.51393 0.20859046 0.56301383 0.94100698 -0.87824942 -410.51393 0 691400 -410.51393 -410.51393 -0.23350714 -0.044306651 -0.45574493 -0.20046984 -410.51393 0 691500 -410.51393 -410.51393 -0.0087468479 -0.0095324727 -0.025690588 0.0089825175 -410.51393 0 691600 -410.51393 -410.51393 -0.0010811057 -0.0013155397 -0.0009808502 -0.00094692713 -410.51393 0 Loop time of 0.593502 on 1 procs for 548 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 = -410.513645052 -410.513928701 -410.513928701 Force two-norm initial, final = 0.361469 2.01587e-06 Force max component initial, final = 0.236424 1.12517e-06 Final line search alpha, max atom move = 1 1.12517e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5094 | 0.5094 | 0.5094 | 0.0 | 85.83 Neigh | 0.016255 | 0.016255 | 0.016255 | 0.0 | 2.74 Comm | 0.016629 | 0.016629 | 0.016629 | 0.0 | 2.80 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.09 Other | | 0.0506 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19754 ave 19754 max 19754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19754 Ave neighs/atom = 170.293 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691600 -410.50952 -410.50952 24.951262 -315.87309 309.39651 81.330367 -410.50952 0 691700 -410.50963 -410.50963 2.7419675 3.2603816 4.7843953 0.18112559 -410.50963 0 691800 -410.50963 -410.50963 0.18904436 1.442677 -0.92312955 0.047585608 -410.50963 0 691900 -410.50963 -410.50963 0.25582114 0.19646396 0.19668435 0.37431511 -410.50963 0 692000 -410.50963 -410.50963 0.0017691581 0.0084140426 0.012886534 -0.015993102 -410.50963 0 692100 -410.50963 -410.50963 1.2658899e-05 1.0572507e-05 9.6376214e-06 1.7766568e-05 -410.50963 0 692200 -410.50963 -410.50963 -6.802922e-07 -8.9435557e-07 -1.6956707e-07 -9.7695398e-07 -410.50963 0 692205 -410.50963 -410.50963 5.0600073e-08 1.113619e-06 -9.1870874e-07 -4.311002e-08 -410.50963 0 Loop time of 0.6236 on 1 procs for 605 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 = -410.509515599 -410.509634539 -410.509634539 Force two-norm initial, final = 0.385463 1.24807e-09 Force max component initial, final = 0.270112 9.52569e-10 Final line search alpha, max atom move = 1 9.52569e-10 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53944 | 0.53944 | 0.53944 | 0.0 | 86.50 Neigh | 0.010743 | 0.010743 | 0.010743 | 0.0 | 1.72 Comm | 0.017901 | 0.017901 | 0.017901 | 0.0 | 2.87 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.09 Other | | 0.0548 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692205 -410.48461 -410.48461 79.531606 -354.89081 321.05193 272.4337 -410.48461 0 692300 -410.48509 -410.48509 -3.6106878 -1.7195319 -6.5887741 -2.5237574 -410.48509 0 692400 -410.4851 -410.4851 -2.3630577 -3.0054374 -3.286427 -0.7973087 -410.4851 0 692500 -410.4851 -410.4851 -0.19230623 -0.10591724 -0.4029172 -0.068084262 -410.4851 0 692600 -410.4851 -410.4851 0.0035201513 0.043223566 -0.039245227 0.0065821146 -410.4851 0 692700 -410.4851 -410.4851 4.3817498e-06 3.8776065e-06 -4.1991257e-05 5.12589e-05 -410.4851 0 692800 -410.4851 -410.4851 2.9184371e-08 -1.6031428e-09 3.2067813e-08 5.7088442e-08 -410.4851 0 692883 -410.4851 -410.4851 -3.6581188e-09 -1.4045993e-08 8.1707533e-09 -5.0991171e-09 -410.4851 0 Loop time of 0.895114 on 1 procs for 678 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.484613641 -410.485099692 -410.485099692 Force two-norm initial, final = 0.478291 1.92039e-11 Force max component initial, final = 0.303483 1.20159e-11 Final line search alpha, max atom move = 1 1.20159e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78809 | 0.78809 | 0.78809 | 0.0 | 88.04 Neigh | 0.01355 | 0.01355 | 0.01355 | 0.0 | 1.51 Comm | 0.019489 | 0.019489 | 0.019489 | 0.0 | 2.18 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.07 Other | | 0.07322 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692883 -410.44591 -410.44591 113.75241 -364.89502 312.57518 393.57708 -410.44591 0 692900 -410.44675 -410.44675 -31.89883 -58.153485 32.713983 -70.256987 -410.44675 0 693000 -410.44684 -410.44684 -1.3832105 -1.229458 0.8923676 -3.8125411 -410.44684 0 693100 -410.44684 -410.44684 -0.41882831 -0.44224147 0.1222206 -0.93646407 -410.44684 0 693200 -410.44684 -410.44684 -1.16181 -0.877527 -1.612388 -0.99551482 -410.44684 0 693300 -410.44684 -410.44684 0.001777889 0.1907974 0.22314286 -0.40860659 -410.44684 0 693400 -410.44684 -410.44684 -0.00042332996 -0.00027511803 -0.00017482435 -0.00082004751 -410.44684 0 693500 -410.44684 -410.44684 1.7912675e-07 -2.0301056e-07 -5.7428112e-07 1.3146719e-06 -410.44684 0 693600 -410.44684 -410.44684 2.6032117e-07 3.7500097e-07 2.5550552e-07 1.5045702e-07 -410.44684 0 693700 -410.44684 -410.44684 7.2011958e-09 1.4403882e-08 -2.5385959e-08 3.2585665e-08 -410.44684 0 693710 -410.44684 -410.44684 3.4592678e-08 2.3312246e-08 9.9999081e-09 7.0465878e-08 -410.44684 0 Loop time of 1.01102 on 1 procs for 827 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.445906617 -410.446836442 -410.446836442 Force two-norm initial, final = 0.545386 6.48327e-11 Force max component initial, final = 0.336584 6.02552e-11 Final line search alpha, max atom move = 1 6.02552e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85419 | 0.85419 | 0.85419 | 0.0 | 84.49 Neigh | 0.015217 | 0.015217 | 0.015217 | 0.0 | 1.51 Comm | 0.037672 | 0.037672 | 0.037672 | 0.0 | 3.73 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.09 Other | | 0.1029 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19770 ave 19770 max 19770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19770 Ave neighs/atom = 170.431 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 : 693710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693710 -410.4004 -410.4004 136.98588 -335.03476 287.39109 458.60131 -410.4004 0 693800 -410.40159 -410.40159 -6.8634904 -6.2670329 -4.6236793 -9.6997589 -410.40159 0 693900 -410.4016 -410.4016 -0.062745352 1.5416232 -0.23798262 -1.4918767 -410.4016 0 693992 -410.4016 -410.4016 0.0029480691 0.0025691306 -0.0025182453 0.008793322 -410.4016 0 Loop time of 0.335639 on 1 procs for 282 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.400402596 -410.401595437 -410.401595437 Force two-norm initial, final = 0.562955 1.7461e-05 Force max component initial, final = 0.392223 7.51969e-06 Final line search alpha, max atom move = 1 7.51969e-06 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26353 | 0.26353 | 0.26353 | 0.0 | 78.52 Neigh | 0.033101 | 0.033101 | 0.033101 | 0.0 | 9.86 Comm | 0.010821 | 0.010821 | 0.010821 | 0.0 | 3.22 Output | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.01 Modify | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.09 Other | | 0.02784 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19762 ave 19762 max 19762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19762 Ave neighs/atom = 170.362 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693992 -410.35427 -410.35427 158.75923 -254.92083 250.49043 480.70808 -410.35427 0 694000 -410.35521 -410.35521 158.5498 238.95295 39.013318 197.68313 -410.35521 0 694100 -410.35549 -410.35549 -0.89343613 -0.13527644 1.7031235 -4.2481554 -410.35549 0 694200 -410.35549 -410.35549 -2.1995716 -3.631631 -1.714979 -1.252105 -410.35549 0 694300 -410.35549 -410.35549 -0.86008515 0.23860174 -1.6030926 -1.2157646 -410.35549 0 694400 -410.35549 -410.35549 0.14936326 -0.19007654 0.72391984 -0.085753525 -410.35549 0 694500 -410.35549 -410.35549 0.00016295644 -0.00048293204 0.015447745 -0.014475944 -410.35549 0 694600 -410.35549 -410.35549 -3.1392674e-06 0.00024597138 3.0428927e-05 -0.00028581811 -410.35549 0 694700 -410.35549 -410.35549 -1.9017454e-08 4.8303914e-07 3.0902413e-07 -8.4911564e-07 -410.35549 0 694800 -410.35549 -410.35549 -4.7891568e-08 -7.2508438e-08 7.0541943e-08 -1.4170821e-07 -410.35549 0 694852 -410.35549 -410.35549 9.4894136e-09 4.2775107e-09 1.3791888e-08 1.0398843e-08 -410.35549 0 Loop time of 0.99726 on 1 procs for 860 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.354272598 -410.35549298 -410.35549298 Force two-norm initial, final = 0.532678 1.58271e-11 Force max component initial, final = 0.411169 1.17967e-11 Final line search alpha, max atom move = 1 1.17967e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87442 | 0.87442 | 0.87442 | 0.0 | 87.68 Neigh | 0.021305 | 0.021305 | 0.021305 | 0.0 | 2.14 Comm | 0.025196 | 0.025196 | 0.025196 | 0.0 | 2.53 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.08 Other | | 0.07532 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694852 -410.31239 -410.31239 179.28876 -133.41163 206.83508 464.44283 -410.31239 0 694900 -410.31341 -410.31341 -3.8945398 -13.7756 17.646039 -15.554058 -410.31341 0 695000 -410.31344 -410.31344 -2.0637955 -2.6264545 -1.6417944 -1.9231374 -410.31344 0 695100 -410.31344 -410.31344 0.021943848 0.26088185 -0.13495889 -0.06009141 -410.31344 0 695200 -410.31344 -410.31344 -0.14599824 -0.26208807 -0.18822429 0.01231765 -410.31344 0 695300 -410.31344 -410.31344 -1.1807457e-06 -3.7055355e-05 -4.4938396e-05 7.8451514e-05 -410.31344 0 695358 -410.31344 -410.31344 -9.3170074e-05 -7.887466e-05 -0.00011161867 -8.901689e-05 -410.31344 0 Loop time of 0.558268 on 1 procs for 506 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.312389037 -410.313442353 -410.313442353 Force two-norm initial, final = 0.469347 1.39944e-07 Force max component initial, final = 0.397302 9.54898e-08 Final line search alpha, max atom move = 1 9.54898e-08 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47707 | 0.47707 | 0.47707 | 0.0 | 85.46 Neigh | 0.019175 | 0.019175 | 0.019175 | 0.0 | 3.43 Comm | 0.015533 | 0.015533 | 0.015533 | 0.0 | 2.78 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.08 Other | | 0.04593 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695358 -410.27824 -410.27824 186.64945 -7.6401983 159.01887 408.56967 -410.27824 0 695400 -410.27897 -410.27897 -4.5277077 3.184248 -10.586889 -6.1804818 -410.27897 0 695500 -410.27899 -410.27899 -0.11649083 -0.41083717 -0.20206438 0.26342906 -410.27899 0 695600 -410.27899 -410.27899 -0.018635464 -0.14811591 0.1339129 -0.041703378 -410.27899 0 695700 -410.27899 -410.27899 -0.00088256716 -0.0012101654 0.0019141069 -0.0033516429 -410.27899 0 695748 -410.27899 -410.27899 -4.1500343e-06 4.1401393e-05 2.7984433e-05 -8.1835929e-05 -410.27899 0 Loop time of 0.784328 on 1 procs for 390 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.278235582 -410.278993154 -410.278993154 Force two-norm initial, final = 0.391597 3.62294e-07 Force max component initial, final = 0.349553 7.06828e-08 Final line search alpha, max atom move = 1 7.06828e-08 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69359 | 0.69359 | 0.69359 | 0.0 | 88.43 Neigh | 0.020387 | 0.020387 | 0.020387 | 0.0 | 2.60 Comm | 0.012822 | 0.012822 | 0.012822 | 0.0 | 1.63 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.05 Other | | 0.05703 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695748 -410.25417 -410.25417 162.05818 67.60981 106.09343 312.47132 -410.25417 0 695800 -410.25457 -410.25457 13.941487 17.286516 32.03659 -7.4986445 -410.25457 0 695900 -410.25458 -410.25458 -0.25601432 -0.28004427 -0.080550689 -0.40744799 -410.25458 0 696000 -410.25458 -410.25458 -0.00063206927 -0.010119317 0.017462446 -0.0092393368 -410.25458 0 696100 -410.25458 -410.25458 0.0020813023 8.3359128e-05 0.00030554029 0.0058550075 -410.25458 0 696158 -410.25458 -410.25458 -1.8323786e-07 0.00051447392 -0.00050291391 -1.2109715e-05 -410.25458 0 Loop time of 0.85206 on 1 procs for 410 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.254174809 -410.254583213 -410.254583213 Force two-norm initial, final = 0.299094 6.35244e-07 Force max component initial, final = 0.267373 4.40264e-07 Final line search alpha, max atom move = 1 4.40264e-07 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72474 | 0.72474 | 0.72474 | 0.0 | 85.06 Neigh | 0.029464 | 0.029464 | 0.029464 | 0.0 | 3.46 Comm | 0.014094 | 0.014094 | 0.014094 | 0.0 | 1.65 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.05 Other | | 0.08321 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 696158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696158 -410.24163 -410.24163 98.089431 63.612682 46.601933 184.05368 -410.24163 0 696200 -410.24174 -410.24174 1.4968106 3.4290396 -3.2485198 4.309912 -410.24174 0 696300 -410.24175 -410.24175 -0.75073965 -1.3892199 -1.1959201 0.33292106 -410.24175 0 696400 -410.24175 -410.24175 -0.0026695789 -0.025987232 0.0047833396 0.013195156 -410.24175 0 696500 -410.24175 -410.24175 0.0030706702 0.00064467934 -8.6167057e-05 0.0086534984 -410.24175 0 696600 -410.24175 -410.24175 1.114415e-06 1.7350089e-05 -2.6379961e-05 1.2373116e-05 -410.24175 0 696700 -410.24175 -410.24175 -2.3025864e-09 -3.269026e-11 2.0719966e-09 -8.9470656e-09 -410.24175 0 696717 -410.24175 -410.24175 7.9033272e-09 3.3488788e-09 2.2125988e-08 -1.7648849e-09 -410.24175 0 Loop time of 1.21278 on 1 procs for 559 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.241630072 -410.241748751 -410.241748751 Force two-norm initial, final = 0.175908 3.20396e-11 Force max component initial, final = 0.157509 1.89368e-11 Final line search alpha, max atom move = 1 1.89368e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0341 | 1.0341 | 1.0341 | 0.0 | 85.27 Neigh | 0.027643 | 0.027643 | 0.027643 | 0.0 | 2.28 Comm | 0.038003 | 0.038003 | 0.038003 | 0.0 | 3.13 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.05 Other | | 0.1123 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696717 -410.24098 -410.24098 9.5468757 6.7985498 -16.481717 38.323794 -410.24098 0 696800 -410.24099 -410.24099 -0.54096438 -0.074693877 -0.93106808 -0.6171312 -410.24099 0 696900 -410.24099 -410.24099 -0.21388723 -0.13134403 -0.13026436 -0.38005331 -410.24099 0 697000 -410.24099 -410.24099 -0.0044897899 0.0058761055 -0.0068945839 -0.012450891 -410.24099 0 697100 -410.24099 -410.24099 -3.952988e-05 4.7096059e-05 1.6159341e-05 -0.00018184504 -410.24099 0 697200 -410.24099 -410.24099 1.9175684e-09 4.7797308e-08 3.0350875e-08 -7.2395478e-08 -410.24099 0 697300 -410.24099 -410.24099 3.4735061e-08 5.6487789e-08 8.6994891e-09 3.9017906e-08 -410.24099 0 697314 -410.24099 -410.24099 1.0626952e-08 -9.9104646e-09 9.6512143e-09 3.2140105e-08 -410.24099 0 Loop time of 0.674908 on 1 procs for 597 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.240978012 -410.240991978 -410.240991978 Force two-norm initial, final = 0.039662 3.27377e-11 Force max component initial, final = 0.032799 2.75064e-11 Final line search alpha, max atom move = 1 2.75064e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58717 | 0.58717 | 0.58717 | 0.0 | 87.00 Neigh | 0.0034089 | 0.0034089 | 0.0034089 | 0.0 | 0.51 Comm | 0.019122 | 0.019122 | 0.019122 | 0.0 | 2.83 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.10 Other | | 0.06441 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697314 -410.25158 -410.25158 -73.244221 -35.867607 -75.854959 -108.0101 -410.25158 0 697400 -410.25172 -410.25172 -2.807361 -6.8712715 -3.0442293 1.4934179 -410.25172 0 697500 -410.25172 -410.25172 -0.77590966 0.15144843 -0.96830304 -1.5108744 -410.25172 0 697600 -410.25172 -410.25172 -1.1881056 -0.90368372 -1.4482423 -1.2123908 -410.25172 0 697700 -410.25172 -410.25172 0.0049565368 -0.17566021 0.046298658 0.14423116 -410.25172 0 697800 -410.25172 -410.25172 0.0014858992 0.00073948499 0.00048185614 0.0032363564 -410.25172 0 697900 -410.25172 -410.25172 0.00021222056 8.3779869e-05 0.0004334874 0.00011939441 -410.25172 0 698000 -410.25172 -410.25172 4.8777359e-07 -6.8681348e-06 2.7176477e-06 5.6138079e-06 -410.25172 0 698100 -410.25172 -410.25172 1.6521555e-08 1.0544821e-08 2.7438752e-08 1.1581093e-08 -410.25172 0 698200 -410.25172 -410.25172 3.9307062e-09 4.6710917e-09 -2.1178589e-09 9.2388859e-09 -410.25172 0 698202 -410.25172 -410.25172 4.7217729e-09 7.4638791e-09 -4.4786859e-10 7.1493081e-09 -410.25172 0 Loop time of 1.08677 on 1 procs for 888 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.251578963 -410.251718245 -410.251718245 Force two-norm initial, final = 0.128652 9.01027e-12 Force max component initial, final = 0.0924399 6.38765e-12 Final line search alpha, max atom move = 1 6.38765e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9358 | 0.9358 | 0.9358 | 0.0 | 86.11 Neigh | 0.015072 | 0.015072 | 0.015072 | 0.0 | 1.39 Comm | 0.043249 | 0.043249 | 0.043249 | 0.0 | 3.98 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.09 Other | | 0.09144 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698202 -410.27215 -410.27215 -127.97292 -13.736887 -127.35643 -242.82543 -410.27215 0 698300 -410.27258 -410.27258 -3.0065259 -13.290457 -2.5594911 6.8303705 -410.27258 0 698400 -410.27258 -410.27258 1.3890256 -0.10924169 2.8263063 1.4500122 -410.27258 0 698500 -410.27258 -410.27258 -0.25084777 0.43443482 -0.22549631 -0.96148183 -410.27258 0 698600 -410.27258 -410.27258 -0.025424402 -0.01707787 -0.039035178 -0.020160159 -410.27258 0 698700 -410.27258 -410.27258 -0.00023900069 -0.00085580531 0.0011938453 -0.001055042 -410.27258 0 698800 -410.27258 -410.27258 -2.2062956e-06 -1.9947565e-06 -3.094895e-06 -1.5292353e-06 -410.27258 0 698900 -410.27258 -410.27258 -4.6185237e-08 -3.2754996e-07 2.4481222e-07 -5.5817977e-08 -410.27258 0 698943 -410.27258 -410.27258 -6.2780168e-08 2.3354836e-08 -4.6897273e-08 -1.6479807e-07 -410.27258 0 Loop time of 0.873609 on 1 procs for 741 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.272146736 -410.272579851 -410.272579851 Force two-norm initial, final = 0.251059 1.51897e-10 Force max component initial, final = 0.207809 1.41032e-10 Final line search alpha, max atom move = 1 1.41032e-10 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76137 | 0.76137 | 0.76137 | 0.0 | 87.15 Neigh | 0.015412 | 0.015412 | 0.015412 | 0.0 | 1.76 Comm | 0.023006 | 0.023006 | 0.023006 | 0.0 | 2.63 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.09 Other | | 0.07291 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698943 -410.30113 -410.30113 -156.08387 66.190368 -173.07973 -361.36226 -410.30113 0 699000 -410.30191 -410.30191 30.664497 55.615875 12.541225 23.83639 -410.30191 0 699100 -410.30194 -410.30194 -0.018092865 1.0583511 0.5500052 -1.6626349 -410.30194 0 699200 -410.30194 -410.30194 -2.5242151 -2.6544699 -2.835517 -2.0826584 -410.30194 0 699300 -410.30194 -410.30194 -0.38641056 -0.54664819 -0.233904 -0.37867948 -410.30194 0 699400 -410.30194 -410.30194 0.0028788514 0.0059922188 -0.0016997395 0.0043440748 -410.30194 0 699500 -410.30194 -410.30194 0.00024031607 0.00025269875 0.00014681853 0.00032143094 -410.30194 0 699600 -410.30194 -410.30194 2.7625223e-06 4.8268979e-06 1.8998552e-06 1.5608139e-06 -410.30194 0 699700 -410.30194 -410.30194 6.1014915e-09 -1.7530791e-08 2.6597519e-09 3.3175514e-08 -410.30194 0 699756 -410.30194 -410.30194 9.5909897e-09 2.1625099e-08 8.7747101e-09 -1.6268403e-09 -410.30194 0 Loop time of 1.05038 on 1 procs for 813 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.301127767 -410.301936641 -410.301936641 Force two-norm initial, final = 0.366141 2.03255e-11 Force max component initial, final = 0.30922 1.85009e-11 Final line search alpha, max atom move = 1 1.85009e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87714 | 0.87714 | 0.87714 | 0.0 | 83.51 Neigh | 0.034682 | 0.034682 | 0.034682 | 0.0 | 3.30 Comm | 0.027963 | 0.027963 | 0.027963 | 0.0 | 2.66 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.09 Other | | 0.1095 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 699756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699756 -410.3366 -410.3366 -170.55108 160.29451 -216.36089 -455.58686 -410.3366 0 699800 -410.33772 -410.33772 -5.012064 -12.064026 -10.237028 7.264862 -410.33772 0 699900 -410.33778 -410.33778 1.657487 1.650273 1.6852061 1.6369818 -410.33778 0 700000 -410.33778 -410.33778 1.8724243 1.5263712 2.3245883 1.7663135 -410.33778 0 700059 -410.33778 -410.33778 -0.0048604063 -0.050703148 0.0056554629 0.030466466 -410.33778 0 Loop time of 0.42609 on 1 procs for 303 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.336602478 -410.337780482 -410.337780482 Force two-norm initial, final = 0.472032 5.56421e-05 Force max component initial, final = 0.389798 4.33681e-05 Final line search alpha, max atom move = 1 4.33681e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34543 | 0.34543 | 0.34543 | 0.0 | 81.07 Neigh | 0.032176 | 0.032176 | 0.032176 | 0.0 | 7.55 Comm | 0.012702 | 0.012702 | 0.012702 | 0.0 | 2.98 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.09 Other | | 0.03533 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 700059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700059 -410.37563 -410.37563 -175.02302 236.54618 -256.71316 -504.90209 -410.37563 0 700100 -410.37693 -410.37693 -16.924829 -10.908861 -44.117397 4.2517716 -410.37693 0 700200 -410.37702 -410.37702 -2.951337 -3.581438 1.1364573 -6.4090303 -410.37702 0 700300 -410.37702 -410.37702 -0.65052947 0.34318825 -1.6120585 -0.68271815 -410.37702 0 700400 -410.37702 -410.37702 0.019747793 -1.059898 1.2513643 -0.13222292 -410.37702 0 700500 -410.37702 -410.37702 -0.035797847 -0.053521397 -0.042693661 -0.011178485 -410.37702 0 700528 -410.37702 -410.37702 -0.01181831 -0.01344001 -0.011583115 -0.010431804 -410.37702 0 Loop time of 1.11485 on 1 procs for 469 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.375628114 -410.377019582 -410.377019582 Force two-norm initial, final = 0.543524 1.77288e-05 Force max component initial, final = 0.431928 1.14931e-05 Final line search alpha, max atom move = 1 1.14931e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88229 | 0.88229 | 0.88229 | 0.0 | 79.14 Neigh | 0.093192 | 0.093192 | 0.093192 | 0.0 | 8.36 Comm | 0.045985 | 0.045985 | 0.045985 | 0.0 | 4.12 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.01 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.05 Other | | 0.09275 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 700528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700528 -410.41352 -410.41352 -160.43965 289.71066 -289.52419 -481.50544 -410.41352 0 700600 -410.41478 -410.41478 9.7575896 14.005708 -32.323315 47.590377 -410.41478 0 700700 -410.41479 -410.41479 1.3115215 0.81330614 0.45029669 2.6709618 -410.41479 0 700800 -410.41479 -410.41479 0.41839183 0.20780703 0.012271218 1.0350972 -410.41479 0 700900 -410.41479 -410.41479 -0.020650356 -0.58852706 -0.39405199 0.92062799 -410.41479 0 701000 -410.41479 -410.41479 -0.025775195 -0.03086222 -0.050043335 0.0035799699 -410.41479 0 701100 -410.41479 -410.41479 0.00016321222 0.00030305384 7.9805045e-05 0.00010677777 -410.41479 0 701154 -410.41479 -410.41479 -1.034164e-06 2.2159539e-06 -1.2046977e-05 6.7285315e-06 -410.41479 0 Loop time of 1.19843 on 1 procs for 626 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.413519101 -410.414789567 -410.414789567 Force two-norm initial, final = 0.556339 3.78201e-08 Force max component initial, final = 0.411849 1.03045e-08 Final line search alpha, max atom move = 1 1.03045e-08 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0426 | 1.0426 | 1.0426 | 0.0 | 87.00 Neigh | 0.044795 | 0.044795 | 0.044795 | 0.0 | 3.74 Comm | 0.041205 | 0.041205 | 0.041205 | 0.0 | 3.44 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.07 Other | | 0.06887 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 701154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701154 -410.44363 -410.44363 -116.47918 324.04778 -308.99191 -364.49341 -410.44363 0 701200 -410.44438 -410.44438 -12.535066 -11.669665 -5.8304263 -20.105107 -410.44438 0 701300 -410.44441 -410.44441 2.2947405 1.7850646 5.0866556 0.012501394 -410.44441 0 701400 -410.44441 -410.44441 3.0574545 3.2458553 1.676982 4.2495262 -410.44441 0 701500 -410.44441 -410.44441 0.079283388 0.36685919 -0.0063782036 -0.12263082 -410.44441 0 701600 -410.44441 -410.44441 0.013228786 0.015530485 0.018723287 0.0054325846 -410.44441 0 701700 -410.44441 -410.44441 3.5665481e-05 6.470877e-05 4.3716532e-05 -1.4288585e-06 -410.44441 0 701800 -410.44441 -410.44441 -9.7175783e-07 1.0131015e-06 8.5205827e-07 -4.7804333e-06 -410.44441 0 701900 -410.44441 -410.44441 2.6630742e-07 1.6653454e-07 3.8124865e-07 2.5113908e-07 -410.44441 0 701999 -410.44441 -410.44441 -9.199544e-09 -1.3715585e-08 -2.8925265e-08 1.5042218e-08 -410.44441 0 Loop time of 1.0634 on 1 procs for 845 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.443627157 -410.44441382 -410.44441382 Force two-norm initial, final = 0.503886 3.51063e-11 Force max component initial, final = 0.31172 2.474e-11 Final line search alpha, max atom move = 1 2.474e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89455 | 0.89455 | 0.89455 | 0.0 | 84.12 Neigh | 0.045861 | 0.045861 | 0.045861 | 0.0 | 4.31 Comm | 0.028476 | 0.028476 | 0.028476 | 0.0 | 2.68 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.09 Other | | 0.0934 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701999 -410.45818 -410.45818 -41.475355 337.33601 -310.39107 -151.37101 -410.45818 0 702000 -410.45826 -410.45826 90.834782 109.85738 53.681967 108.96499 -410.45826 0 702100 -410.45841 -410.45841 -0.52320678 -0.14026934 0.37247581 -1.8018268 -410.45841 0 702200 -410.45841 -410.45841 -0.42900174 -0.54543198 -0.30339923 -0.43817401 -410.45841 0 702300 -410.45841 -410.45841 -0.38040139 -0.047986872 -0.77911206 -0.31410523 -410.45841 0 702400 -410.45841 -410.45841 0.015205783 -0.015194853 -0.02485491 0.085667112 -410.45841 0 702500 -410.45841 -410.45841 -4.3594871e-05 0.00032479228 -0.00029442893 -0.00016114796 -410.45841 0 702522 -410.45841 -410.45841 -0.00024151393 -0.00017368523 -0.0001433708 -0.00040748577 -410.45841 0 Loop time of 1.01385 on 1 procs for 523 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.458176481 -410.458414552 -410.458414552 Force two-norm initial, final = 0.415618 4.03111e-07 Force max component initial, final = 0.288464 3.48469e-07 Final line search alpha, max atom move = 1 3.48469e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86474 | 0.86474 | 0.86474 | 0.0 | 85.29 Neigh | 0.035396 | 0.035396 | 0.035396 | 0.0 | 3.49 Comm | 0.028829 | 0.028829 | 0.028829 | 0.0 | 2.84 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.06 Other | | 0.08413 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702522 -410.45024 -410.45024 56.892442 322.45025 -290.88405 139.11112 -410.45024 0 702600 -410.45043 -410.45043 2.1295041 1.8405582 8.7972054 -4.2492513 -410.45043 0 702700 -410.45043 -410.45043 -4.6761643 -5.7169269 -5.6736978 -2.6378682 -410.45043 0 702800 -410.45043 -410.45043 0.06531876 -0.010508183 0.072547804 0.13391666 -410.45043 0 702900 -410.45043 -410.45043 0.0031910112 -0.18085881 0.26757379 -0.077141943 -410.45043 0 703000 -410.45043 -410.45043 2.2050729e-05 7.8822954e-05 1.055988e-05 -2.3230648e-05 -410.45043 0 703100 -410.45043 -410.45043 5.1525996e-07 5.7132647e-08 -1.2601797e-06 2.748827e-06 -410.45043 0 703200 -410.45043 -410.45043 -3.9487535e-08 2.7155042e-08 -5.2042362e-08 -9.3575284e-08 -410.45043 0 703204 -410.45043 -410.45043 -2.7024153e-08 -2.3750635e-08 4.7400342e-09 -6.2061857e-08 -410.45043 0 Loop time of 0.83274 on 1 procs for 682 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.450237915 -410.450430769 -410.450430769 Force two-norm initial, final = 0.392198 5.83624e-11 Force max component initial, final = 0.275724 5.30673e-11 Final line search alpha, max atom move = 1 5.30673e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72646 | 0.72646 | 0.72646 | 0.0 | 87.24 Neigh | 0.0055513 | 0.0055513 | 0.0055513 | 0.0 | 0.67 Comm | 0.021658 | 0.021658 | 0.021658 | 0.0 | 2.60 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.10 Other | | 0.07814 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 703204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703204 -410.41618 -410.41618 165.19147 278.35459 -249.80526 467.02508 -410.41618 0 703300 -410.41729 -410.41729 10.945337 16.16975 4.960703 11.705559 -410.41729 0 703400 -410.41731 -410.41731 -4.058785 -5.03168 -2.3266884 -4.8179866 -410.41731 0 703500 -410.41731 -410.41731 0.43074409 0.40220786 0.47402013 0.41600428 -410.41731 0 703600 -410.41731 -410.41731 0.73109404 0.62246265 0.7507092 0.82011027 -410.41731 0 703613 -410.41731 -410.41731 -0.059653758 -0.051050835 -0.058166707 -0.069743733 -410.41731 0 Loop time of 0.829248 on 1 procs for 409 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.416183884 -410.417307605 -410.417307605 Force two-norm initial, final = 0.527367 0.000139999 Force max component initial, final = 0.399367 5.96336e-05 Final line search alpha, max atom move = 1 5.96336e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66411 | 0.66411 | 0.66411 | 0.0 | 80.09 Neigh | 0.030299 | 0.030299 | 0.030299 | 0.0 | 3.65 Comm | 0.042627 | 0.042627 | 0.042627 | 0.0 | 5.14 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.01 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.05 Other | | 0.0917 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 57 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703613 -410.35715 -410.35715 263.48619 208.18991 -193.26738 775.53604 -410.35715 0 703700 -410.36007 -410.36007 -11.4504 9.2245377 -11.355583 -32.220156 -410.36007 0 703800 -410.36009 -410.36009 0.84228541 0.26825404 0.72397255 1.5346297 -410.36009 0 703900 -410.36009 -410.36009 1.3585677 0.71947956 1.5860024 1.7702212 -410.36009 0 704000 -410.36009 -410.36009 0.98925701 0.76983516 0.98886587 1.20907 -410.36009 0 704100 -410.36009 -410.36009 0.0043739132 0.0011846324 0.059334564 -0.047397457 -410.36009 0 704200 -410.36009 -410.36009 0.0087408904 -0.061169453 0.025285512 0.062106613 -410.36009 0 704300 -410.36009 -410.36009 0.050178626 0.040744298 0.060167014 0.049624565 -410.36009 0 704400 -410.36009 -410.36009 6.582926e-07 1.6304242e-05 1.6285204e-05 -3.0614568e-05 -410.36009 0 704500 -410.36009 -410.36009 -4.0297166e-10 -5.8066714e-08 -3.0735355e-08 8.7593154e-08 -410.36009 0 704599 -410.36009 -410.36009 -8.9693769e-09 -2.8800165e-09 -9.862886e-09 -1.4165228e-08 -410.36009 0 Loop time of 1.26389 on 1 procs for 986 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.357153721 -410.36008938 -410.36008938 Force two-norm initial, final = 0.738693 2.19427e-11 Force max component initial, final = 0.663274 1.21127e-11 Final line search alpha, max atom move = 1 1.21127e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0609 | 1.0609 | 1.0609 | 0.0 | 83.94 Neigh | 0.028902 | 0.028902 | 0.028902 | 0.0 | 2.29 Comm | 0.032144 | 0.032144 | 0.032144 | 0.0 | 2.54 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.0011678 | 0.0011678 | 0.0011678 | 0.0 | 0.09 Other | | 0.1406 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 704599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704599 -410.27829 -410.27829 334.53725 120.59747 -131.3785 1014.3928 -410.27829 0 704600 -410.27853 -410.27853 -330.2043 -371.04622 -467.2299 -152.33679 -410.27853 0 704700 -410.28323 -410.28323 -6.216944 -7.4798675 -2.6944565 -8.4765082 -410.28323 0 704800 -410.28324 -410.28324 0.19583751 0.39877694 -0.53969517 0.72843075 -410.28324 0 704900 -410.28324 -410.28324 0.23301949 0.23870211 0.28413085 0.17622551 -410.28324 0 705000 -410.28324 -410.28324 0.13092655 0.15832762 0.094149091 0.14030295 -410.28324 0 705100 -410.28324 -410.28324 -6.6823919e-06 9.4496028e-06 -6.5588356e-05 3.6091577e-05 -410.28324 0 705200 -410.28324 -410.28324 1.0029136e-06 -2.0165422e-06 -3.7613611e-06 8.7866441e-06 -410.28324 0 705300 -410.28324 -410.28324 7.6457767e-08 -3.7698688e-08 3.7959834e-08 2.2911215e-07 -410.28324 0 705400 -410.28324 -410.28324 -9.4794668e-09 -2.9816442e-08 -1.4993632e-08 1.6371673e-08 -410.28324 0 705428 -410.28324 -410.28324 -8.1284439e-09 -1.9099055e-08 2.7454526e-09 -8.0317294e-09 -410.28324 0 Loop time of 1.0392 on 1 procs for 829 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.278292634 -410.283237308 -410.283237308 Force two-norm initial, final = 0.927456 1.93376e-11 Force max component initial, final = 0.867738 1.63437e-11 Final line search alpha, max atom move = 1 1.63437e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86896 | 0.86896 | 0.86896 | 0.0 | 83.62 Neigh | 0.024112 | 0.024112 | 0.024112 | 0.0 | 2.32 Comm | 0.028448 | 0.028448 | 0.028448 | 0.0 | 2.74 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.10 Other | | 0.1165 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 705428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705428 -410.18642 -410.18642 375.43017 31.449094 -73.17214 1168.0135 -410.18642 0 705500 -410.19282 -410.19282 28.777597 22.737446 32.162563 31.432781 -410.19282 0 705600 -410.19291 -410.19291 -2.6982205 -0.96483722 -6.0832489 -1.0465754 -410.19291 0 705700 -410.19291 -410.19291 -0.09163262 -0.15693942 1.8765784 -1.9945369 -410.19291 0 705800 -410.19291 -410.19291 0.15755483 0.22210717 0.15484137 0.095715946 -410.19291 0 705900 -410.19291 -410.19291 0.082333367 -0.15276152 0.2099699 0.18979171 -410.19291 0 706000 -410.19291 -410.19291 0.017970267 0.047497542 -0.0222795 0.028692758 -410.19291 0 706100 -410.19291 -410.19291 0.0042730595 -0.00010231815 0.0095758847 0.0033456121 -410.19291 0 706200 -410.19291 -410.19291 3.9460115e-08 2.5536107e-08 -1.970196e-08 1.125462e-07 -410.19291 0 706300 -410.19291 -410.19291 2.0694197e-10 -9.7773024e-10 -2.3791605e-09 3.9777166e-09 -410.19291 0 706369 -410.19291 -410.19291 1.8672944e-09 1.8046688e-09 1.7074998e-09 2.0897146e-09 -410.19291 0 Loop time of 1.74741 on 1 procs for 941 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.186422601 -410.192907294 -410.192907294 Force two-norm initial, final = 1.05793 3.31842e-12 Force max component initial, final = 0.999412 1.78768e-12 Final line search alpha, max atom move = 1 1.78768e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4956 | 1.4956 | 1.4956 | 0.0 | 85.59 Neigh | 0.049499 | 0.049499 | 0.049499 | 0.0 | 2.83 Comm | 0.085821 | 0.085821 | 0.085821 | 0.0 | 4.91 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.0010278 | 0.0010278 | 0.0010278 | 0.0 | 0.06 Other | | 0.1153 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 706369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706369 -410.08834 -410.08834 395.57869 -41.838241 -25.875787 1254.4501 -410.08834 0 706400 -410.09532 -410.09532 -0.40418704 -10.91484 -21.085888 30.788167 -410.09532 0 706500 -410.09566 -410.09566 6.827089 2.7489963 13.168136 4.5641343 -410.09566 0 706600 -410.09566 -410.09566 -0.72109275 -1.9760326 -1.5910695 1.4038239 -410.09566 0 706700 -410.09566 -410.09566 -0.19577987 -0.025454179 -0.22542389 -0.33646153 -410.09566 0 706800 -410.09566 -410.09566 -0.001664426 -0.05965312 0.033984526 0.020675316 -410.09566 0 706900 -410.09566 -410.09566 0.0010210861 -0.00034987954 0.0055463712 -0.0021332334 -410.09566 0 707000 -410.09566 -410.09566 1.3777271e-05 1.8675417e-05 1.3040868e-05 9.6155276e-06 -410.09566 0 707100 -410.09566 -410.09566 -1.5531664e-07 4.3693071e-07 3.9463932e-07 -1.2975199e-06 -410.09566 0 707102 -410.09566 -410.09566 -5.1092001e-07 -3.0149683e-07 -7.156276e-07 -5.156356e-07 -410.09566 0 Loop time of 0.85922 on 1 procs for 733 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 = -410.088339109 -410.095663853 -410.095663853 Force two-norm initial, final = 1.13533 9.19376e-10 Force max component initial, final = 1.07368 6.12692e-10 Final line search alpha, max atom move = 1 6.12692e-10 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70163 | 0.70163 | 0.70163 | 0.0 | 81.66 Neigh | 0.054885 | 0.054885 | 0.054885 | 0.0 | 6.39 Comm | 0.025427 | 0.025427 | 0.025427 | 0.0 | 2.96 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.09 Other | | 0.07633 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707102 -409.99028 -409.99028 400.71067 -92.764728 3.5737388 1291.323 -409.99028 0 707200 -409.99773 -409.99773 7.512137 8.673796 5.9424988 7.9201161 -409.99773 0 707300 -409.99776 -409.99776 2.464662 4.1377273 3.3911085 -0.13484979 -409.99776 0 707400 -409.99776 -409.99776 0.055565163 0.066813389 0.13510157 -0.035219471 -409.99776 0 707500 -409.99776 -409.99776 0.016798384 0.021632945 0.012390931 0.016371277 -409.99776 0 707600 -409.99776 -409.99776 0.0016026472 0.0024831587 -0.0011144717 0.0034392546 -409.99776 0 707700 -409.99776 -409.99776 1.5685105e-05 -1.3212091e-05 2.0234814e-05 4.0032591e-05 -409.99776 0 707800 -409.99776 -409.99776 -2.9055742e-08 9.7345716e-08 -1.0292874e-07 -8.1584198e-08 -409.99776 0 707819 -409.99776 -409.99776 -2.7116672e-09 -4.0771545e-09 -2.9909218e-09 -1.0669253e-09 -409.99776 0 Loop time of 1.57289 on 1 procs for 717 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.990280259 -409.997761349 -409.997761349 Force two-norm initial, final = 1.16885 2.83449e-11 Force max component initial, final = 1.10559 7.10013e-12 Final line search alpha, max atom move = 1 7.10013e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2995 | 1.2995 | 1.2995 | 0.0 | 82.62 Neigh | 0.086627 | 0.086627 | 0.086627 | 0.0 | 5.51 Comm | 0.029944 | 0.029944 | 0.029944 | 0.0 | 1.90 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.06 Other | | 0.1558 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707819 -409.89745 -409.89745 387.81848 -125.9972 13.859292 1275.5933 -409.89745 0 707900 -409.90442 -409.90442 -4.4357308 4.8354888 -24.076145 5.9334634 -409.90442 0 708000 -409.90444 -409.90444 -0.98300417 -2.6581584 0.57919056 -0.87004465 -409.90444 0 708100 -409.90444 -409.90444 -0.31006962 -0.70113091 -0.018144525 -0.21093341 -409.90444 0 708200 -409.90444 -409.90444 -0.18678711 -0.27859243 -0.10745078 -0.17431813 -409.90444 0 708300 -409.90444 -409.90444 -0.00124494 -0.0011956161 -0.00025170741 -0.0022874965 -409.90444 0 708400 -409.90444 -409.90444 -9.7159076e-06 2.2886334e-05 -5.8831577e-05 6.7975204e-06 -409.90444 0 708500 -409.90444 -409.90444 -2.5142379e-08 -2.7777653e-07 -8.7033298e-08 2.8938269e-07 -409.90444 0 708600 -409.90444 -409.90444 3.9767726e-08 4.9980247e-08 -7.3225524e-09 7.6645485e-08 -409.90444 0 708700 -409.90444 -409.90444 4.5236872e-09 6.9583887e-09 1.8298032e-09 4.7828696e-09 -409.90444 0 708701 -409.90444 -409.90444 -8.3239631e-09 7.4638006e-10 -7.670081e-09 -1.8048188e-08 -409.90444 0 Loop time of 1.25057 on 1 procs for 882 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.897447213 -409.904441526 -409.904441526 Force two-norm initial, final = 1.15411 1.88687e-11 Force max component initial, final = 1.09248 1.54546e-11 Final line search alpha, max atom move = 1 1.54546e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0019 | 1.0019 | 1.0019 | 0.0 | 80.11 Neigh | 0.030664 | 0.030664 | 0.030664 | 0.0 | 2.45 Comm | 0.028894 | 0.028894 | 0.028894 | 0.0 | 2.31 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.017111 | 0.017111 | 0.017111 | 0.0 | 1.37 Other | | 0.1718 | | | 13.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708701 -409.88845 -409.88845 78.710086 23.387416 -43.341694 256.08454 -409.88845 0 708800 -409.88868 -409.88868 0.14460214 -0.29209894 1.9532124 -1.2273071 -409.88868 0 708900 -409.88868 -409.88868 -0.13936163 -0.21239492 -0.068397015 -0.13729295 -409.88868 0 709000 -409.88868 -409.88868 4.6837085e-06 -0.0018649289 0.002136589 -0.00025760901 -409.88868 0 709100 -409.88868 -409.88868 -7.5310276e-05 -6.4676344e-05 -6.505808e-05 -9.6196405e-05 -409.88868 0 709148 -409.88868 -409.88868 8.4874234e-09 -3.4173919e-09 -5.436632e-09 3.4316294e-08 -409.88868 0 Loop time of 0.730871 on 1 procs for 447 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.888454019 -409.888684926 -409.888684926 Force two-norm initial, final = 0.230721 5.36849e-11 Force max component initial, final = 0.219395 2.93986e-11 Final line search alpha, max atom move = 1 2.93986e-11 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60461 | 0.60461 | 0.60461 | 0.0 | 82.73 Neigh | 0.02852 | 0.02852 | 0.02852 | 0.0 | 3.90 Comm | 0.014561 | 0.014561 | 0.014561 | 0.0 | 1.99 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.07 Other | | 0.08249 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709148 -409.79763 -409.79763 373.09155 -124.5654 22.128722 1221.7113 -409.79763 0 709200 -409.80369 -409.80369 -7.7611683 -18.360525 -9.2214271 4.2984471 -409.80369 0 709300 -409.80379 -409.80379 0.98674826 1.1309334 1.0970923 0.73221902 -409.80379 0 709400 -409.80379 -409.80379 0.64244425 1.3421281 0.037827706 0.54737693 -409.80379 0 709500 -409.80379 -409.80379 0.22336203 1.2575618 -1.5408981 0.95342235 -409.80379 0 709600 -409.80379 -409.80379 -0.44343714 -0.54221004 -1.1631761 0.37507475 -409.80379 0 709700 -409.80379 -409.80379 -0.14269933 -0.16042811 -0.062705858 -0.20496402 -409.80379 0 709800 -409.80379 -409.80379 0.15951035 0.57005389 -0.091652373 0.000129547 -409.80379 0 709900 -409.80379 -409.80379 -0.004954194 -0.0032283687 -0.0054896543 -0.006144559 -409.80379 0 710000 -409.80379 -409.80379 -2.9279476e-06 2.9157744e-05 6.4522294e-05 -0.00010246388 -409.80379 0 710100 -409.80379 -409.80379 1.5475916e-08 -9.0419954e-08 -1.0972877e-07 2.4657647e-07 -409.80379 0 710200 -409.80379 -409.80379 -8.8740137e-09 2.3191713e-08 -4.1189408e-08 -8.6243456e-09 -409.80379 0 710209 -409.80379 -409.80379 2.413707e-09 3.5588013e-09 -1.1208448e-08 1.4890767e-08 -409.80379 0 Loop time of 2.05292 on 1 procs for 1061 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.797626768 -409.803792409 -409.803792409 Force two-norm initial, final = 1.10305 1.86427e-11 Force max component initial, final = 1.04675 1.27564e-11 Final line search alpha, max atom move = 1 1.27564e-11 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6689 | 1.6689 | 1.6689 | 0.0 | 81.29 Neigh | 0.06491 | 0.06491 | 0.06491 | 0.0 | 3.16 Comm | 0.080434 | 0.080434 | 0.080434 | 0.0 | 3.92 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0011621 | 0.0011621 | 0.0011621 | 0.0 | 0.06 Other | | 0.2373 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 73 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710209 -409.72478 -409.72478 317.34013 -143.25216 16.215406 1079.0571 -409.72478 0 710300 -409.72949 -409.72949 -22.519528 -40.491331 -15.379784 -11.687467 -409.72949 0 710400 -409.72952 -409.72952 -0.66776795 -1.7475178 -1.8699205 1.6141345 -409.72952 0 710500 -409.72952 -409.72952 -0.31897938 -0.92848866 -0.4256549 0.39720541 -409.72952 0 710600 -409.72952 -409.72952 0.21704968 0.19132005 0.40230582 0.057523159 -409.72952 0 710700 -409.72952 -409.72952 -0.027687132 -0.042333646 -0.022591494 -0.018136257 -409.72952 0 710702 -409.72952 -409.72952 -1.4176579e-06 -0.0007240249 -0.00032107106 0.001040843 -409.72952 0 Loop time of 1.10379 on 1 procs for 493 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.724776585 -409.729518305 -409.729518305 Force two-norm initial, final = 0.976542 3.78024e-06 Force max component initial, final = 0.924825 8.91961e-07 Final line search alpha, max atom move = 1 8.91961e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86746 | 0.86746 | 0.86746 | 0.0 | 78.59 Neigh | 0.058693 | 0.058693 | 0.058693 | 0.0 | 5.32 Comm | 0.048336 | 0.048336 | 0.048336 | 0.0 | 4.38 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.05 Other | | 0.1287 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 710702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710702 -409.66295 -409.66295 259.70095 -140.94665 10.200235 909.84926 -409.66295 0 710800 -409.66632 -409.66632 15.217521 10.15754 38.427261 -2.9322391 -409.66632 0 710900 -409.66632 -409.66632 0.27777554 1.9900926 -0.98278942 -0.17397659 -409.66632 0 711000 -409.66632 -409.66632 1.2795474 -0.047695693 1.4047098 2.4816282 -409.66632 0 711100 -409.66632 -409.66632 -0.003566143 -0.019350612 -0.008848934 0.017501117 -409.66632 0 711200 -409.66632 -409.66632 -0.0033015611 -0.0035264755 -0.0032749498 -0.003103258 -409.66632 0 711300 -409.66632 -409.66632 -3.5979956e-05 -6.8680389e-05 -4.6018603e-05 6.7591257e-06 -409.66632 0 711400 -409.66632 -409.66632 -4.0406109e-07 -4.9250157e-06 -3.4897387e-06 7.2025712e-06 -409.66632 0 711421 -409.66632 -409.66632 2.7725279e-08 3.9943696e-07 5.1571315e-07 -8.3197427e-07 -409.66632 0 Loop time of 1.04394 on 1 procs for 719 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.662952504 -409.66632224 -409.66632224 Force two-norm initial, final = 0.825686 9.82033e-10 Force max component initial, final = 0.780026 7.13188e-10 Final line search alpha, max atom move = 1 7.13188e-10 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90339 | 0.90339 | 0.90339 | 0.0 | 86.54 Neigh | 0.027214 | 0.027214 | 0.027214 | 0.0 | 2.61 Comm | 0.024639 | 0.024639 | 0.024639 | 0.0 | 2.36 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.08 Other | | 0.08764 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 711421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711421 -409.61203 -409.61203 213.80752 -103.62148 8.5978089 736.44623 -409.61203 0 711500 -409.61425 -409.61425 1.0237786 0.47457642 2.7985344 -0.20177489 -409.61425 0 711600 -409.61426 -409.61426 0.25446838 -0.013828363 0.42667318 0.35056032 -409.61426 0 711700 -409.61426 -409.61426 0.1995644 0.10960669 0.48521528 0.003871231 -409.61426 0 711800 -409.61426 -409.61426 0.011065419 0.010590825 -0.012667072 0.035272503 -409.61426 0 711900 -409.61426 -409.61426 0.0001299611 0.00024275208 0.00060889882 -0.00046176758 -409.61426 0 712000 -409.61426 -409.61426 5.1603013e-06 -1.8568818e-05 1.4298363e-05 1.9751358e-05 -409.61426 0 712100 -409.61426 -409.61426 3.03198e-08 -2.281401e-07 1.5985926e-07 1.5924025e-07 -409.61426 0 712145 -409.61426 -409.61426 4.063145e-09 4.562728e-09 -1.3867762e-09 9.0134833e-09 -409.61426 0 Loop time of 1.65072 on 1 procs for 724 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.61203041 -409.614259379 -409.614259379 Force two-norm initial, final = 0.667369 1.01078e-11 Force max component initial, final = 0.631516 7.72866e-12 Final line search alpha, max atom move = 1 7.72866e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4237 | 1.4237 | 1.4237 | 0.0 | 86.25 Neigh | 0.069745 | 0.069745 | 0.069745 | 0.0 | 4.23 Comm | 0.051783 | 0.051783 | 0.051783 | 0.0 | 3.14 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.001862 | 0.001862 | 0.001862 | 0.0 | 0.11 Other | | 0.1034 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 712145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712145 -409.5722 -409.5722 175.67023 -46.517442 9.8576455 563.6705 -409.5722 0 712200 -409.57351 -409.57351 5.3687564 -27.884584 8.060233 35.93062 -409.57351 0 712300 -409.57353 -409.57353 0.68214041 3.2606086 -2.0320698 0.81788244 -409.57353 0 712400 -409.57353 -409.57353 -0.11605687 -0.10568906 -0.075066131 -0.16741541 -409.57353 0 712500 -409.57353 -409.57353 -0.14197662 -0.13143312 -0.12396513 -0.1705316 -409.57353 0 712600 -409.57353 -409.57353 -1.1710153e-05 -8.5871561e-05 6.8397279e-05 -1.7656177e-05 -409.57353 0 712700 -409.57353 -409.57353 -3.2944042e-06 8.2101343e-07 -8.7456302e-07 -9.8296631e-06 -409.57353 0 712800 -409.57353 -409.57353 2.5192906e-09 6.7062627e-09 -2.6724498e-08 2.7576107e-08 -409.57353 0 712898 -409.57353 -409.57353 1.0420771e-08 9.9219559e-09 1.6815225e-08 4.525133e-09 -409.57353 0 Loop time of 1.11797 on 1 procs for 753 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.572200909 -409.573533728 -409.573533728 Force two-norm initial, final = 0.508327 1.79267e-11 Force max component initial, final = 0.483454 1.44245e-11 Final line search alpha, max atom move = 1 1.44245e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92922 | 0.92922 | 0.92922 | 0.0 | 83.12 Neigh | 0.030998 | 0.030998 | 0.030998 | 0.0 | 2.77 Comm | 0.037452 | 0.037452 | 0.037452 | 0.0 | 3.35 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.08 Other | | 0.1193 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 712898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712898 -409.54406 -409.54406 131.11158 -3.1358157 8.5209266 387.94962 -409.54406 0 712900 -409.54411 -409.54411 7.7589577 38.394603 38.409912 -53.527642 -409.54411 0 713000 -409.54471 -409.54471 -1.9813716 -3.3728985 -1.9373908 -0.63382537 -409.54471 0 713100 -409.54471 -409.54471 0.5164467 1.4046671 0.08165939 0.063013627 -409.54471 0 713200 -409.54471 -409.54471 -0.72319976 -1.0855253 -1.0713127 -0.012761288 -409.54471 0 713300 -409.54471 -409.54471 0.15992058 0.067725903 0.29445576 0.11758008 -409.54471 0 713400 -409.54471 -409.54471 0.0019259632 0.0024547817 0.00023101001 0.0030920979 -409.54471 0 713435 -409.54471 -409.54471 -7.0336071e-05 -0.00010198511 -8.8402363e-05 -2.0620741e-05 -409.54471 0 Loop time of 0.871266 on 1 procs for 537 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.544062045 -409.544714966 -409.544714966 Force two-norm initial, final = 0.349318 1.77283e-07 Force max component initial, final = 0.332795 8.74977e-08 Final line search alpha, max atom move = 1 8.74977e-08 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75492 | 0.75492 | 0.75492 | 0.0 | 86.65 Neigh | 0.033571 | 0.033571 | 0.033571 | 0.0 | 3.85 Comm | 0.016995 | 0.016995 | 0.016995 | 0.0 | 1.95 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.06 Other | | 0.06509 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713435 -409.52856 -409.52856 74.735717 13.152176 1.8077037 209.24727 -409.52856 0 713500 -409.52876 -409.52876 1.9979612 1.9603061 -0.14448961 4.1780672 -409.52876 0 713600 -409.52876 -409.52876 1.1601995 0.87223149 1.8181517 0.79021538 -409.52876 0 713700 -409.52876 -409.52876 1.1121948 1.9259522 -0.14914383 1.5597761 -409.52876 0 713800 -409.52876 -409.52876 -0.046704538 0.03777791 -0.046929511 -0.13096201 -409.52876 0 713900 -409.52876 -409.52876 -0.058798815 -0.1039092 -0.027682287 -0.044804956 -409.52876 0 714000 -409.52876 -409.52876 -0.0016244466 -0.0023451007 -0.0016287212 -0.00089951785 -409.52876 0 714076 -409.52876 -409.52876 -0.00020309171 -0.00016060016 -0.00029623716 -0.00015243781 -409.52876 0 Loop time of 0.78247 on 1 procs for 641 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.528558336 -409.528760318 -409.528760318 Force two-norm initial, final = 0.189223 3.54037e-07 Force max component initial, final = 0.179521 2.54173e-07 Final line search alpha, max atom move = 1 2.54173e-07 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65254 | 0.65254 | 0.65254 | 0.0 | 83.39 Neigh | 0.054103 | 0.054103 | 0.054103 | 0.0 | 6.91 Comm | 0.018743 | 0.018743 | 0.018743 | 0.0 | 2.40 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.08 Other | | 0.05635 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 714076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714076 -409.52651 -409.52651 12.057387 14.227399 -9.9477473 31.892509 -409.52651 0 714100 -409.52652 -409.52652 1.1682249 2.9775438 0.2005615 0.32656926 -409.52652 0 714200 -409.52652 -409.52652 0.53003053 0.018670887 0.76684256 0.80457814 -409.52652 0 714300 -409.52652 -409.52652 0.28110091 0.47465119 -0.0078872764 0.37653881 -409.52652 0 714400 -409.52652 -409.52652 0.06419493 0.095985529 0.062707424 0.033891837 -409.52652 0 714500 -409.52652 -409.52652 -0.00027016639 -0.0013908823 -0.0031134334 0.0036938165 -409.52652 0 714600 -409.52652 -409.52652 -5.1063093e-05 6.8958493e-05 0.0004507763 -0.00067292407 -409.52652 0 714700 -409.52652 -409.52652 -8.7743613e-06 -6.6502487e-06 -9.5846015e-06 -1.0088234e-05 -409.52652 0 714800 -409.52652 -409.52652 -2.8797732e-07 -2.9055958e-07 -2.5262012e-07 -3.2075226e-07 -409.52652 0 714900 -409.52652 -409.52652 -2.846424e-08 -2.7090001e-08 -3.0210271e-08 -2.809245e-08 -409.52652 0 714950 -409.52652 -409.52652 5.4675879e-09 5.3254971e-09 5.6182215e-09 5.4590451e-09 -409.52652 0 Loop time of 1.19108 on 1 procs for 874 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.526507969 -409.526521954 -409.526521954 Force two-norm initial, final = 0.0348815 9.6592e-12 Force max component initial, final = 0.0273637 4.82053e-12 Final line search alpha, max atom move = 1 4.82053e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0033 | 1.0033 | 1.0033 | 0.0 | 84.23 Neigh | 0.020161 | 0.020161 | 0.020161 | 0.0 | 1.69 Comm | 0.076045 | 0.076045 | 0.076045 | 0.0 | 6.38 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.07 Other | | 0.09062 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714950 -409.53793 -409.53793 -50.762629 11.224077 -22.076381 -141.43558 -409.53793 0 715000 -409.53802 -409.53802 2.5395031 16.543591 3.4357599 -12.360842 -409.53802 0 715100 -409.53803 -409.53803 0.6311776 0.060319131 0.66747049 1.1657432 -409.53803 0 715200 -409.53803 -409.53803 0.10624251 0.0094887423 0.061955661 0.24728313 -409.53803 0 715300 -409.53803 -409.53803 0.15850285 0.12053063 0.17413587 0.18084204 -409.53803 0 715400 -409.53803 -409.53803 -0.0052299713 -0.0049765686 -0.0057486615 -0.0049646839 -409.53803 0 715500 -409.53803 -409.53803 1.6196304e-05 -1.2639255e-05 3.3799042e-05 2.7429127e-05 -409.53803 0 715600 -409.53803 -409.53803 -8.7391522e-09 -2.6730645e-07 4.052583e-07 -1.6416931e-07 -409.53803 0 715700 -409.53803 -409.53803 7.2024901e-08 2.5951476e-08 9.7577633e-08 9.2545593e-08 -409.53803 0 715773 -409.53803 -409.53803 6.1582358e-09 8.5116817e-09 1.5647485e-09 8.3982774e-09 -409.53803 0 Loop time of 0.93536 on 1 procs for 823 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.537925052 -409.538026274 -409.538026274 Force two-norm initial, final = 0.129919 1.05037e-11 Force max component initial, final = 0.121353 7.30264e-12 Final line search alpha, max atom move = 1 7.30264e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82219 | 0.82219 | 0.82219 | 0.0 | 87.90 Neigh | 0.0087428 | 0.0087428 | 0.0087428 | 0.0 | 0.93 Comm | 0.034523 | 0.034523 | 0.034523 | 0.0 | 3.69 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.08 Other | | 0.06892 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 715773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715773 -409.56194 -409.56194 -109.64097 12.582101 -29.677002 -311.82801 -409.56194 0 715800 -409.56236 -409.56236 -10.822201 -20.476317 -12.692532 0.70224547 -409.56236 0 715900 -409.56239 -409.56239 4.7125123 -3.0480349 7.3948452 9.7907265 -409.56239 0 716000 -409.56239 -409.56239 -3.085772 -3.3315016 -4.6971723 -1.2286422 -409.56239 0 716100 -409.56239 -409.56239 -0.67109534 -0.79674713 0.20732396 -1.4238628 -409.56239 0 716200 -409.56239 -409.56239 0.28382153 0.39845809 0.1888742 0.26413231 -409.56239 0 716300 -409.56239 -409.56239 0.15337963 0.13053415 0.19364677 0.13595797 -409.56239 0 716400 -409.56239 -409.56239 0.00048477287 -0.01188514 -0.016228226 0.029567685 -409.56239 0 716500 -409.56239 -409.56239 -8.5276151e-05 -0.0010038639 -0.0009318682 0.0016799036 -409.56239 0 716600 -409.56239 -409.56239 -3.0459e-07 -1.2413981e-07 -2.071763e-07 -5.8245389e-07 -409.56239 0 716700 -409.56239 -409.56239 -2.1480846e-09 -4.3206098e-09 1.6707997e-09 -3.7944437e-09 -409.56239 0 716711 -409.56239 -409.56239 6.6696049e-10 1.2097902e-09 1.0100943e-09 -2.19003e-10 -409.56239 0 Loop time of 1.59398 on 1 procs for 938 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.561941208 -409.562393238 -409.562393238 Force two-norm initial, final = 0.282407 2.13983e-12 Force max component initial, final = 0.267538 1.03783e-12 Final line search alpha, max atom move = 1 1.03783e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.375 | 1.375 | 1.375 | 0.0 | 86.26 Neigh | 0.030008 | 0.030008 | 0.030008 | 0.0 | 1.88 Comm | 0.027475 | 0.027475 | 0.027475 | 0.0 | 1.72 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.06 Other | | 0.1604 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 716711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716711 -409.59753 -409.59753 -158.50163 36.551612 -30.862639 -481.19387 -409.59753 0 716800 -409.59857 -409.59857 5.7615497 3.6780632 -5.1050653 18.711651 -409.59857 0 716900 -409.59858 -409.59858 1.2242658 3.1466642 -0.77377333 1.2999066 -409.59858 0 717000 -409.59858 -409.59858 0.47424436 -0.15177645 0.1901396 1.3843699 -409.59858 0 717100 -409.59858 -409.59858 0.11938488 0.34384034 0.092046653 -0.077732361 -409.59858 0 717200 -409.59858 -409.59858 -0.0010228802 0.0043465652 0.018601883 -0.026017089 -409.59858 0 717253 -409.59858 -409.59858 7.6115609e-05 -0.00075876206 0.0013860544 -0.00039894548 -409.59858 0 Loop time of 0.709385 on 1 procs for 542 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.597529982 -409.598576353 -409.598576353 Force two-norm initial, final = 0.434387 1.45969e-06 Force max component initial, final = 0.412805 1.1889e-06 Final line search alpha, max atom move = 1 1.1889e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60147 | 0.60147 | 0.60147 | 0.0 | 84.79 Neigh | 0.014567 | 0.014567 | 0.014567 | 0.0 | 2.05 Comm | 0.015616 | 0.015616 | 0.015616 | 0.0 | 2.20 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.07 Other | | 0.07713 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 717253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717253 -409.64428 -409.64428 -200.8127 79.712561 -27.776582 -654.37407 -409.64428 0 717300 -409.64612 -409.64612 -3.8111268 21.240476 -5.0612563 -27.6126 -409.64612 0 717400 -409.64616 -409.64616 1.8751401 8.0243524 -8.5903232 6.1913912 -409.64616 0 717500 -409.64617 -409.64617 0.5274217 3.3870917 -1.7281607 -0.07666598 -409.64617 0 717600 -409.64617 -409.64617 0.30701471 -0.7318447 0.35677521 1.2961136 -409.64617 0 717700 -409.64617 -409.64617 -0.0019142701 0.0072211503 0.020793782 -0.033757742 -409.64617 0 717800 -409.64617 -409.64617 0.00051023594 0.0004406732 0.00039353067 0.00069650394 -409.64617 0 717900 -409.64617 -409.64617 -2.722554e-06 -1.218527e-06 -7.7396831e-06 7.9054815e-07 -409.64617 0 718000 -409.64617 -409.64617 2.1730275e-06 2.0573579e-06 2.3711315e-06 2.0905931e-06 -409.64617 0 718100 -409.64617 -409.64617 2.1373789e-08 1.6558253e-08 3.8452529e-08 9.1105849e-09 -409.64617 0 718115 -409.64617 -409.64617 -4.2688374e-09 8.3450873e-10 -4.2106377e-09 -9.4303831e-09 -409.64617 0 Loop time of 1.53405 on 1 procs for 862 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.64427833 -409.646169245 -409.646169245 Force two-norm initial, final = 0.590805 1.3493e-11 Force max component initial, final = 0.561285 8.08933e-12 Final line search alpha, max atom move = 1 8.08933e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2766 | 1.2766 | 1.2766 | 0.0 | 83.22 Neigh | 0.040359 | 0.040359 | 0.040359 | 0.0 | 2.63 Comm | 0.089472 | 0.089472 | 0.089472 | 0.0 | 5.83 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.06 Other | | 0.1265 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 718115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718115 -409.70249 -409.70249 -247.03616 114.52064 -24.872929 -830.75619 -409.70249 0 718200 -409.70545 -409.70545 9.3605908 12.253495 27.989556 -12.161278 -409.70545 0 718300 -409.7055 -409.7055 0.67573966 0.063292502 1.9036703 0.06025619 -409.7055 0 718400 -409.7055 -409.7055 1.2784246 0.334099 1.0392698 2.461905 -409.7055 0 718500 -409.7055 -409.7055 -0.18362605 -0.18241396 -0.22407982 -0.14438438 -409.7055 0 718600 -409.7055 -409.7055 -0.051111259 -0.12783259 -0.027531679 0.0020304909 -409.7055 0 718700 -409.7055 -409.7055 -0.0043321514 0.016906022 -0.01185631 -0.018046166 -409.7055 0 718800 -409.7055 -409.7055 -0.0027855095 -0.0016936366 -0.010526857 0.0038639649 -409.7055 0 718887 -409.7055 -409.7055 -2.2828115e-05 -3.86393e-05 -3.8660375e-05 8.8153314e-06 -409.7055 0 Loop time of 1.49274 on 1 procs for 772 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.702489226 -409.705500094 -409.705500094 Force two-norm initial, final = 0.749524 1.69385e-07 Force max component initial, final = 0.712432 3.48778e-08 Final line search alpha, max atom move = 1 3.48778e-08 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1757 | 1.1757 | 1.1757 | 0.0 | 78.76 Neigh | 0.069715 | 0.069715 | 0.069715 | 0.0 | 4.67 Comm | 0.069342 | 0.069342 | 0.069342 | 0.0 | 4.65 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.05 Other | | 0.177 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 718887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718887 -409.77286 -409.77286 -301.44757 119.57493 -26.448333 -997.4693 -409.77286 0 718900 -409.77644 -409.77644 -20.612348 119.9846 -162.26982 -19.551831 -409.77644 0 719000 -409.77722 -409.77722 -1.1698078 -9.7928331 -1.7797041 8.0631138 -409.77722 0 719100 -409.77722 -409.77722 0.54460734 1.1427436 0.14714321 0.34393519 -409.77722 0 719200 -409.77722 -409.77722 0.41364025 -0.21786757 0.71449131 0.74429701 -409.77722 0 719300 -409.77722 -409.77722 -0.29092779 0.069335295 -0.33142489 -0.61069377 -409.77722 0 719400 -409.77722 -409.77722 -0.081575848 -0.032485055 -0.17968306 -0.032559431 -409.77722 0 719500 -409.77722 -409.77722 -0.0029174804 -0.028133934 0.0048191143 0.014562379 -409.77722 0 719600 -409.77722 -409.77722 0.012103808 0.024254447 0.00032802709 0.01172895 -409.77722 0 719700 -409.77722 -409.77722 -4.2310852e-08 5.7454901e-07 -8.5427736e-07 1.5279579e-07 -409.77722 0 719800 -409.77722 -409.77722 -2.3195012e-10 5.4020362e-10 2.8997712e-10 -1.5260311e-09 -409.77722 0 719810 -409.77722 -409.77722 7.1323795e-09 7.998294e-09 8.8428368e-09 4.5560078e-09 -409.77722 0 Loop time of 1.06696 on 1 procs for 923 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.772857777 -409.777219753 -409.777219753 Force two-norm initial, final = 0.897285 1.14703e-11 Force max component initial, final = 0.855184 7.57933e-12 Final line search alpha, max atom move = 1 7.57933e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87181 | 0.87181 | 0.87181 | 0.0 | 81.71 Neigh | 0.033001 | 0.033001 | 0.033001 | 0.0 | 3.09 Comm | 0.026934 | 0.026934 | 0.026934 | 0.0 | 2.52 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.08 Other | | 0.1342 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 719810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719810 -409.85578 -409.85578 -354.31994 101.82856 -30.294931 -1134.4935 -409.85578 0 719900 -409.86152 -409.86152 7.7259873 18.992711 2.0284626 2.1567877 -409.86152 0 720000 -409.86154 -409.86154 -3.7331071 -1.0564154 -7.5248296 -2.6180761 -409.86154 0 720100 -409.86154 -409.86154 -0.53661545 1.4490553 -1.6811441 -1.3777576 -409.86154 0 720200 -409.86154 -409.86154 -0.022581279 0.052457512 0.0025313188 -0.12273267 -409.86154 0 720300 -409.86154 -409.86154 0.032571526 0.094847345 -0.14669602 0.14956325 -409.86154 0 720400 -409.86154 -409.86154 0.030469516 0.03969452 0.012869328 0.038844701 -409.86154 0 720500 -409.86154 -409.86154 0.00063251417 0.00071401043 2.9870648e-05 0.0011536614 -409.86154 0 720600 -409.86154 -409.86154 8.6365572e-09 -1.0669261e-07 -1.1947337e-07 2.5207564e-07 -409.86154 0 720660 -409.86154 -409.86154 -1.6662557e-08 4.2827686e-08 -9.0650747e-08 -2.1646093e-09 -409.86154 0 Loop time of 1.19518 on 1 procs for 850 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.855781491 -409.861543864 -409.861543864 Force two-norm initial, final = 1.0183 9.11002e-11 Force max component initial, final = 0.972366 7.76709e-11 Final line search alpha, max atom move = 1 7.76709e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0046 | 1.0046 | 1.0046 | 0.0 | 84.05 Neigh | 0.065582 | 0.065582 | 0.065582 | 0.0 | 5.49 Comm | 0.03795 | 0.03795 | 0.03795 | 0.0 | 3.18 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.07 Other | | 0.08602 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720660 -409.95056 -409.95056 -392.91502 77.843308 -30.579056 -1226.0093 -409.95056 0 720700 -409.95726 -409.95726 -18.349126 39.24745 -81.180488 -13.11434 -409.95726 0 720800 -409.9575 -409.9575 12.545006 17.419921 9.7042617 10.510836 -409.9575 0 720900 -409.95751 -409.95751 -1.4943988 0.8608457 -5.8723663 0.52832408 -409.95751 0 721000 -409.95751 -409.95751 -0.028718253 -0.023761354 -0.041232251 -0.021161153 -409.95751 0 721011 -409.95751 -409.95751 0.033845481 0.030772733 0.036989025 0.033774686 -409.95751 0 Loop time of 0.563428 on 1 procs for 351 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.950556732 -409.957510531 -409.957510531 Force two-norm initial, final = 1.10032 6.37918e-05 Force max component initial, final = 1.05044 3.16809e-05 Final line search alpha, max atom move = 1 3.16809e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46519 | 0.46519 | 0.46519 | 0.0 | 82.56 Neigh | 0.0507 | 0.0507 | 0.0507 | 0.0 | 9.00 Comm | 0.013749 | 0.013749 | 0.013749 | 0.0 | 2.44 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.06 Other | | 0.03334 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 721011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721011 -410.0548 -410.0548 -409.33631 53.609662 -18.647574 -1262.971 -410.0548 0 721100 -410.06245 -410.06245 -28.752205 -38.569416 -41.238192 -6.4490059 -410.06245 0 721200 -410.06248 -410.06248 -0.4849733 -2.3869867 -0.039084197 0.97115104 -410.06248 0 721300 -410.06248 -410.06248 0.60752725 1.2318032 0.14694137 0.44383722 -410.06248 0 721400 -410.06248 -410.06248 -0.045200666 -0.19717479 -0.026281294 0.087854081 -410.06248 0 721500 -410.06248 -410.06248 -0.0079914324 -0.0061974266 -0.008221707 -0.0095551636 -410.06248 0 721599 -410.06248 -410.06248 0.00040858447 0.00031430307 0.00056864143 0.00034280889 -410.06248 0 Loop time of 0.934826 on 1 procs for 588 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.054795946 -410.062481103 -410.062481103 Force two-norm initial, final = 1.13494 6.54077e-07 Force max component initial, final = 1.0817 4.86854e-07 Final line search alpha, max atom move = 1 4.86854e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80225 | 0.80225 | 0.80225 | 0.0 | 85.82 Neigh | 0.030614 | 0.030614 | 0.030614 | 0.0 | 3.27 Comm | 0.018939 | 0.018939 | 0.018939 | 0.0 | 2.03 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.07 Other | | 0.08233 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 721599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721599 -410.16403 -410.16403 -398.50891 30.197615 13.197551 -1238.9219 -410.16403 0 721600 -410.16437 -410.16437 357.64985 489.68016 472.04824 111.22114 -410.16437 0 721700 -410.17176 -410.17176 1.6753193 16.208475 8.3195854 -19.502103 -410.17176 0 721800 -410.17176 -410.17176 3.472075 4.7092356 2.2630551 3.4439344 -410.17176 0 721900 -410.17176 -410.17176 -1.2157718 -1.0278747 -0.06518369 -2.5542569 -410.17176 0 722000 -410.17176 -410.17176 0.023155329 -0.1768388 0.41889199 -0.1725872 -410.17176 0 722035 -410.17176 -410.17176 -0.085414266 -0.096454565 -0.13563132 -0.024156912 -410.17176 0 Loop time of 1.1216 on 1 procs for 436 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.164027376 -410.171762293 -410.171762293 Force two-norm initial, final = 1.1158 0.000160907 Force max component initial, final = 1.06071 0.000116081 Final line search alpha, max atom move = 1 0.000116081 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94957 | 0.94957 | 0.94957 | 0.0 | 84.66 Neigh | 0.090051 | 0.090051 | 0.090051 | 0.0 | 8.03 Comm | 0.017825 | 0.017825 | 0.017825 | 0.0 | 1.59 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.04 Other | | 0.06353 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 93 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722035 -410.2717 -410.2717 -361.83748 -0.73580561 64.140621 -1148.9173 -410.2717 0 722100 -410.27855 -410.27855 -37.31829 -6.4906642 -32.862534 -72.601672 -410.27855 0 722200 -410.27868 -410.27868 -0.27819849 -0.016417841 0.18305329 -1.0012309 -410.27868 0 722300 -410.27868 -410.27868 0.24078172 0.28298554 0.097456767 0.34190286 -410.27868 0 722400 -410.27868 -410.27868 0.021376122 0.01150819 0.011626875 0.040993301 -410.27868 0 722500 -410.27868 -410.27868 -0.00049991109 -0.0022560728 -0.00053514894 0.0012914885 -410.27868 0 722600 -410.27868 -410.27868 -4.8929986e-05 -4.9824884e-05 0.00090647367 -0.0010034387 -410.27868 0 722698 -410.27868 -410.27868 -1.2543598e-07 2.9428174e-06 -1.1993396e-06 -2.1197858e-06 -410.27868 0 Loop time of 1.61241 on 1 procs for 663 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.271697673 -410.278677375 -410.278677375 Force two-norm initial, final = 1.03898 6.36359e-09 Force max component initial, final = 0.983314 2.51742e-09 Final line search alpha, max atom move = 1 2.51742e-09 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3722 | 1.3722 | 1.3722 | 0.0 | 85.10 Neigh | 0.096414 | 0.096414 | 0.096414 | 0.0 | 5.98 Comm | 0.024512 | 0.024512 | 0.024512 | 0.0 | 1.52 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.05 Other | | 0.1184 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 722698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722698 -410.36984 -410.36984 -305.45181 -48.986124 126.23311 -993.60242 -410.36984 0 722700 -410.37018 -410.37018 -110.73805 -186.3737 -206.08263 60.242182 -410.37018 0 722800 -410.37531 -410.37531 -3.7781374 -10.03812 4.0859201 -5.3822119 -410.37531 0 722900 -410.37533 -410.37533 -0.30640621 1.5278194 -1.365902 -1.081136 -410.37533 0 723000 -410.37533 -410.37533 -0.30581755 -1.0285408 -0.079153058 0.1902412 -410.37533 0 723100 -410.37533 -410.37533 -0.013651003 -0.0095963331 -0.01205448 -0.019302195 -410.37533 0 723200 -410.37533 -410.37533 7.1141742e-06 0.00080770055 -0.00045429788 -0.00033206014 -410.37533 0 723234 -410.37533 -410.37533 2.4329396e-06 -1.6294437e-05 -9.9938516e-06 3.3587108e-05 -410.37533 0 Loop time of 1.1701 on 1 procs for 536 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.36984202 -410.375327998 -410.375327998 Force two-norm initial, final = 0.907486 6.91458e-08 Force max component initial, final = 0.85013 2.87441e-08 Final line search alpha, max atom move = 1 2.87441e-08 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96373 | 0.96373 | 0.96373 | 0.0 | 82.36 Neigh | 0.058943 | 0.058943 | 0.058943 | 0.0 | 5.04 Comm | 0.034043 | 0.034043 | 0.034043 | 0.0 | 2.91 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.05 Other | | 0.1126 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19738 ave 19738 max 19738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19738 Ave neighs/atom = 170.155 Neighbor list builds = 87 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723234 -410.45035 -410.45035 -234.5625 -115.2528 190.55233 -778.98703 -410.45035 0 723300 -410.45379 -410.45379 13.646854 8.354317 43.171629 -10.585385 -410.45379 0 723400 -410.4539 -410.4539 -1.0354929 1.0265291 -9.4500544 5.3170464 -410.4539 0 723500 -410.4539 -410.4539 2.9534188 -2.457056 6.8051165 4.512196 -410.4539 0 723600 -410.4539 -410.4539 -0.029947062 0.25695146 -0.82876701 0.48197437 -410.4539 0 723700 -410.4539 -410.4539 0.00028063612 0.00022375669 0.00051592129 0.00010223037 -410.4539 0 723800 -410.4539 -410.4539 1.2404286e-09 -1.1982733e-06 -2.3285272e-07 1.4348473e-06 -410.4539 0 723900 -410.4539 -410.4539 2.9103371e-09 6.7193437e-09 2.9232483e-08 -2.7220815e-08 -410.4539 0 723967 -410.4539 -410.4539 4.2838676e-08 3.3380643e-08 6.4407459e-08 3.0727927e-08 -410.4539 0 Loop time of 1.62938 on 1 procs for 733 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.450350688 -410.453898572 -410.453898572 Force two-norm initial, final = 0.733135 6.77484e-11 Force max component initial, final = 0.666342 5.50743e-11 Final line search alpha, max atom move = 1 5.50743e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3164 | 1.3164 | 1.3164 | 0.0 | 80.79 Neigh | 0.13008 | 0.13008 | 0.13008 | 0.0 | 7.98 Comm | 0.036477 | 0.036477 | 0.036477 | 0.0 | 2.24 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.05 Other | | 0.1455 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 723967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723967 -410.5066 -410.5066 -152.85582 -190.90069 250.52517 -518.19193 -410.5066 0 724000 -410.50821 -410.50821 -1.283713 -22.621454 3.3381915 15.432123 -410.50821 0 724100 -410.50829 -410.50829 -1.9106715 -1.4571007 -4.8062652 0.53135152 -410.50829 0 724200 -410.50829 -410.50829 -1.9514905 -4.5778129 -0.73433792 -0.54232081 -410.50829 0 724300 -410.50829 -410.50829 -0.85113114 -0.87117087 0.15886573 -1.8410883 -410.50829 0 724400 -410.50829 -410.50829 -0.26571396 -0.21878172 -0.16867121 -0.40968895 -410.50829 0 724500 -410.50829 -410.50829 -0.025891249 -0.049526256 -0.070589957 0.042442467 -410.50829 0 724600 -410.50829 -410.50829 -0.021954305 -0.054033461 0.012642172 -0.024471627 -410.50829 0 724666 -410.50829 -410.50829 -0.0034652515 -0.005246811 -0.0091894293 0.0040404859 -410.50829 0 Loop time of 1.21578 on 1 procs for 699 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.506603619 -410.508289197 -410.508289197 Force two-norm initial, final = 0.544366 1.12412e-05 Force max component initial, final = 0.443178 7.85644e-06 Final line search alpha, max atom move = 1 7.85644e-06 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0049 | 1.0049 | 1.0049 | 0.0 | 82.65 Neigh | 0.072367 | 0.072367 | 0.072367 | 0.0 | 5.95 Comm | 0.048359 | 0.048359 | 0.048359 | 0.0 | 3.98 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.06 Other | | 0.08924 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724666 -410.53524 -410.53524 -68.696729 -264.81275 298.95632 -240.23375 -410.53524 0 724700 -410.53567 -410.53567 -3.0491229 3.006378 -24.685734 12.531988 -410.53567 0 724800 -410.5357 -410.5357 -0.1008433 -0.72473989 -0.19496591 0.61717588 -410.5357 0 724900 -410.5357 -410.5357 -1.8287958 -1.2766153 -2.3392818 -1.8704904 -410.5357 0 725000 -410.5357 -410.5357 0.0013822775 -0.020109327 0.010916787 0.013339372 -410.5357 0 725052 -410.5357 -410.5357 -1.0275123e-05 0.00021626307 0.00013628924 -0.00038337768 -410.5357 0 Loop time of 0.682594 on 1 procs for 386 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.535241431 -410.535703545 -410.535703545 Force two-norm initial, final = 0.407263 5.94477e-07 Force max component initial, final = 0.25565 3.27866e-07 Final line search alpha, max atom move = 1 3.27866e-07 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51501 | 0.51501 | 0.51501 | 0.0 | 75.45 Neigh | 0.023843 | 0.023843 | 0.023843 | 0.0 | 3.49 Comm | 0.038768 | 0.038768 | 0.038768 | 0.0 | 5.68 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.07 Other | | 0.1044 | | | 15.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19754 ave 19754 max 19754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19754 Ave neighs/atom = 170.293 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 : 725052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725052 -410.53727 -410.53727 5.7588939 -326.26881 330.20861 13.336889 -410.53727 0 725100 -410.53737 -410.53737 0.62166581 2.8670399 -3.0336436 2.0316012 -410.53737 0 725200 -410.53737 -410.53737 0.56090194 1.7565571 0.55223009 -0.62608135 -410.53737 0 725300 -410.53737 -410.53737 -0.05518452 -0.78970886 -0.24176261 0.86591791 -410.53737 0 725400 -410.53737 -410.53737 0.048737131 -0.20089602 -0.072547868 0.41965528 -410.53737 0 725500 -410.53737 -410.53737 0.00024268458 0.0080792539 -0.0099544169 0.0026032167 -410.53737 0 725600 -410.53737 -410.53737 -0.00024419201 -0.00069503993 9.8863095e-05 -0.00013639921 -410.53737 0 725700 -410.53737 -410.53737 -2.7655155e-05 -9.5010599e-05 7.9871397e-05 -6.7826264e-05 -410.53737 0 725800 -410.53737 -410.53737 -5.6807124e-07 -5.5459084e-07 -5.2998199e-07 -6.1964088e-07 -410.53737 0 725851 -410.53737 -410.53737 -3.0596541e-08 -3.2054704e-08 -3.3812188e-08 -2.592273e-08 -410.53737 0 Loop time of 1.43057 on 1 procs for 799 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.537272071 -410.53737194 -410.53737194 Force two-norm initial, final = 0.39762 5.67541e-11 Force max component initial, final = 0.28236 2.89048e-11 Final line search alpha, max atom move = 1 2.89048e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2178 | 1.2178 | 1.2178 | 0.0 | 85.13 Neigh | 0.0044754 | 0.0044754 | 0.0044754 | 0.0 | 0.31 Comm | 0.023365 | 0.023365 | 0.023365 | 0.0 | 1.63 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.06 Other | | 0.1839 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725851 -410.51753 -410.51753 60.87693 -366.64825 341.16029 208.11874 -410.51753 0 725900 -410.51786 -410.51786 1.6703307 0.55872503 2.3961506 2.0561166 -410.51786 0 726000 -410.51787 -410.51787 1.2203809 1.017665 1.85009 0.79338751 -410.51787 0 726100 -410.51787 -410.51787 1.3677263 1.1266025 2.5092064 0.46737001 -410.51787 0 726200 -410.51787 -410.51787 1.4636731 2.384361 1.7282579 0.27840026 -410.51787 0 726300 -410.51787 -410.51787 0.52794905 1.1811121 0.52527214 -0.12253705 -410.51787 0 726400 -410.51787 -410.51787 0.26524615 0.16849246 0.40778519 0.21946079 -410.51787 0 726500 -410.51787 -410.51787 0.23020127 0.21051398 -0.13770526 0.61779509 -410.51787 0 726600 -410.51787 -410.51787 0.0037284484 -0.054693892 0.046153172 0.019726065 -410.51787 0 726700 -410.51787 -410.51787 -5.4744031e-05 8.3993603e-05 -0.00014151023 -0.00010671546 -410.51787 0 726800 -410.51787 -410.51787 -2.4024746e-08 2.6627986e-08 -4.2406832e-08 -5.6295392e-08 -410.51787 0 726878 -410.51787 -410.51787 -4.9785732e-08 -5.0226375e-08 -4.5185623e-08 -5.3945198e-08 -410.51787 0 Loop time of 1.36106 on 1 procs for 1027 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.517531505 -410.517870737 -410.517870737 Force two-norm initial, final = 0.468413 7.50885e-11 Force max component initial, final = 0.313521 4.61257e-11 Final line search alpha, max atom move = 1 4.61257e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1975 | 1.1975 | 1.1975 | 0.0 | 87.99 Neigh | 0.022536 | 0.022536 | 0.022536 | 0.0 | 1.66 Comm | 0.02968 | 0.02968 | 0.02968 | 0.0 | 2.18 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.07 Other | | 0.1101 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19754 ave 19754 max 19754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19754 Ave neighs/atom = 170.293 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 : 726878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726878 -410.48283 -410.48283 96.189282 -377.95194 331.48777 335.03202 -410.48283 0 726900 -410.48353 -410.48353 33.002525 22.07825 76.095122 0.83420432 -410.48353 0 727000 -410.48357 -410.48357 0.55265265 -0.15399984 -1.3501822 3.1621399 -410.48357 0 727100 -410.48357 -410.48357 0.15113767 0.96803671 -0.74045132 0.22582762 -410.48357 0 727200 -410.48357 -410.48357 0.057955227 -0.30703282 0.45694243 0.023956064 -410.48357 0 727300 -410.48357 -410.48357 0.0023123028 0.0011931137 0.0042234972 0.0015202974 -410.48357 0 727400 -410.48357 -410.48357 -9.6980662e-06 3.9095491e-05 -0.0003803744 0.00031218472 -410.48357 0 727500 -410.48357 -410.48357 1.5651117e-06 1.2605607e-05 1.8004826e-05 -2.5915098e-05 -410.48357 0 727600 -410.48357 -410.48357 -5.6955756e-08 -4.0515931e-07 -7.1455276e-07 9.488448e-07 -410.48357 0 727691 -410.48357 -410.48357 7.773915e-09 1.5859525e-08 1.4380415e-08 -6.9181955e-09 -410.48357 0 Loop time of 1.28592 on 1 procs for 813 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.482829371 -410.483567829 -410.483567829 Force two-norm initial, final = 0.527891 2.08385e-11 Force max component initial, final = 0.323201 1.35674e-11 Final line search alpha, max atom move = 1 1.35674e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1169 | 1.1169 | 1.1169 | 0.0 | 86.86 Neigh | 0.027411 | 0.027411 | 0.027411 | 0.0 | 2.13 Comm | 0.026243 | 0.026243 | 0.026243 | 0.0 | 2.04 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.08 Other | | 0.1142 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19762 ave 19762 max 19762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19762 Ave neighs/atom = 170.362 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727691 -410.44023 -410.44023 120.02414 -349.91862 304.20599 405.78504 -410.44023 0 727700 -410.44105 -410.44105 -145.749 35.38615 -252.93747 -219.69568 -410.44105 0 727800 -410.44123 -410.44123 1.0275241 0.86764212 2.4284072 -0.21347708 -410.44123 0 727900 -410.44123 -410.44123 0.27258756 0.59737778 -0.23067534 0.45106024 -410.44123 0 728000 -410.44123 -410.44123 0.22519921 0.12478058 0.18029139 0.37052567 -410.44123 0 728100 -410.44123 -410.44123 0.06189801 0.15778449 -0.054907644 0.08281718 -410.44123 0 728200 -410.44123 -410.44123 0.00025295775 0.0005861566 0.00041168673 -0.0002389701 -410.44123 0 728300 -410.44123 -410.44123 2.0091244e-05 -1.0920473e-06 -6.046198e-06 6.7411977e-05 -410.44123 0 728313 -410.44123 -410.44123 -0.00027996232 -0.00015605729 -0.00039817787 -0.00028565179 -410.44123 0 Loop time of 1.05407 on 1 procs for 622 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.44022551 -410.441233969 -410.441233969 Force two-norm initial, final = 0.54297 4.42965e-07 Force max component initial, final = 0.347025 3.40484e-07 Final line search alpha, max atom move = 1 3.40484e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90236 | 0.90236 | 0.90236 | 0.0 | 85.61 Neigh | 0.063107 | 0.063107 | 0.063107 | 0.0 | 5.99 Comm | 0.018084 | 0.018084 | 0.018084 | 0.0 | 1.72 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.06 Other | | 0.06977 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19754 ave 19754 max 19754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19754 Ave neighs/atom = 170.293 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 : 728313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728313 -410.39603 -410.39603 143.00153 -269.81089 264.45711 434.35838 -410.39603 0 728400 -410.39709 -410.39709 -8.0227859 -18.903178 6.0325954 -11.197775 -410.39709 0 728500 -410.3971 -410.3971 1.4914227 1.970987 1.0483284 1.4549527 -410.3971 0 728600 -410.3971 -410.3971 -0.032353177 -0.2488932 -0.041801919 0.19363559 -410.3971 0 728700 -410.3971 -410.3971 -0.016015529 -0.1421337 0.14727175 -0.053184645 -410.3971 0 728800 -410.3971 -410.3971 -0.0008375103 -0.0027490239 -0.00036683367 0.00060332665 -410.3971 0 728818 -410.3971 -410.3971 -0.00019776276 -0.00096852541 -0.00047581407 0.00085105118 -410.3971 0 Loop time of 0.90339 on 1 procs for 505 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.396033198 -410.39710041 -410.39710041 Force two-norm initial, final = 0.510808 2.17676e-06 Force max component initial, final = 0.371492 8.28621e-07 Final line search alpha, max atom move = 1 8.28621e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81372 | 0.81372 | 0.81372 | 0.0 | 90.07 Neigh | 0.029127 | 0.029127 | 0.029127 | 0.0 | 3.22 Comm | 0.015831 | 0.015831 | 0.015831 | 0.0 | 1.75 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.06 Other | | 0.04409 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19738 ave 19738 max 19738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19738 Ave neighs/atom = 170.155 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 : 728818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728818 -410.35527 -410.35527 167.05376 -142.91543 217.53807 426.53865 -410.35527 0 728900 -410.35621 -410.35621 -8.2121656 2.0689538 -24.19179 -2.5136604 -410.35621 0 729000 -410.35621 -410.35621 0.027339579 -0.12936514 0.24384965 -0.032465769 -410.35621 0 729100 -410.35621 -410.35621 -0.087722506 0.0063448307 -0.16666158 -0.10285077 -410.35621 0 729200 -410.35621 -410.35621 -0.0059812083 -0.021471276 -0.023299294 0.026826946 -410.35621 0 729300 -410.35621 -410.35621 -0.00015128989 -7.7503578e-05 -0.00012529069 -0.00025107541 -410.35621 0 729400 -410.35621 -410.35621 -8.8065236e-08 -8.1786238e-08 -8.7461733e-08 -9.4947737e-08 -410.35621 0 729483 -410.35621 -410.35621 -6.6597699e-09 1.0552612e-08 1.3815335e-09 -3.1913455e-08 -410.35621 0 Loop time of 0.677826 on 1 procs for 665 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 = -410.355269579 -410.35621269 -410.35621269 Force two-norm initial, final = 0.44601 4.43761e-11 Force max component initial, final = 0.364842 2.72957e-11 Final line search alpha, max atom move = 1 2.72957e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5789 | 0.5789 | 0.5789 | 0.0 | 85.40 Neigh | 0.019456 | 0.019456 | 0.019456 | 0.0 | 2.87 Comm | 0.019793 | 0.019793 | 0.019793 | 0.0 | 2.92 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.10 Other | | 0.05891 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 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 : 729483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729483 -410.32158 -410.32158 179.13174 -9.5098571 166.01781 380.88728 -410.32158 0 729500 -410.32218 -410.32218 -14.607401 39.193953 -43.77641 -39.239746 -410.32218 0 729600 -410.32227 -410.32227 0.052194414 -0.52760213 -1.1055634 1.7897487 -410.32227 0 729700 -410.32227 -410.32227 -0.98038472 -0.90647117 -1.3154701 -0.71921292 -410.32227 0 729800 -410.32227 -410.32227 -0.63181364 -0.70380328 -0.55300434 -0.63863329 -410.32227 0 729900 -410.32227 -410.32227 -0.013064118 0.0069675467 0.015091214 -0.061251114 -410.32227 0 730000 -410.32227 -410.32227 0.057655724 0.088279276 0.050508787 0.03417911 -410.32227 0 730100 -410.32227 -410.32227 -0.0011302148 -0.00041552663 -0.003825001 0.00084988315 -410.32227 0 730200 -410.32227 -410.32227 -4.6959084e-07 3.0601407e-06 -4.0852288e-06 -3.8368442e-07 -410.32227 0 730247 -410.32227 -410.32227 -5.7101043e-07 -5.9896303e-07 -5.8911042e-07 -5.2495784e-07 -410.32227 0 Loop time of 1.20482 on 1 procs for 764 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.321577336 -410.322269275 -410.322269275 Force two-norm initial, final = 0.371434 1.62003e-09 Force max component initial, final = 0.325834 5.12475e-10 Final line search alpha, max atom move = 1 5.12475e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0568 | 1.0568 | 1.0568 | 0.0 | 87.71 Neigh | 0.01431 | 0.01431 | 0.01431 | 0.0 | 1.19 Comm | 0.020937 | 0.020937 | 0.020937 | 0.0 | 1.74 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.06 Other | | 0.1119 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 730247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730247 -410.29755 -410.29755 158.49062 71.650949 109.05844 294.76247 -410.29755 0 730300 -410.29792 -410.29792 -1.1928877 -2.7546805 -0.56423831 -0.25974431 -410.29792 0 730400 -410.29793 -410.29793 2.1681264 2.813763 1.898623 1.7919933 -410.29793 0 730500 -410.29793 -410.29793 0.0097234505 0.022977281 -0.0019371874 0.0081302582 -410.29793 0 730600 -410.29793 -410.29793 6.4703308e-06 0.0009946231 0.00025680266 -0.0012320148 -410.29793 0 730700 -410.29793 -410.29793 1.3177484e-08 -3.4073938e-08 -2.2701084e-08 9.6307472e-08 -410.29793 0 730719 -410.29793 -410.29793 -2.7222796e-08 -2.9396492e-08 -3.0922328e-08 -2.1349568e-08 -410.29793 0 Loop time of 0.752352 on 1 procs for 472 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.297551337 -410.297929838 -410.297929838 Force two-norm initial, final = 0.286334 5.40697e-11 Force max component initial, final = 0.252191 2.646e-11 Final line search alpha, max atom move = 1 2.646e-11 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64091 | 0.64091 | 0.64091 | 0.0 | 85.19 Neigh | 0.021539 | 0.021539 | 0.021539 | 0.0 | 2.86 Comm | 0.015612 | 0.015612 | 0.015612 | 0.0 | 2.08 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.07 Other | | 0.07368 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730719 -410.28492 -410.28492 95.500256 67.628501 45.226375 173.64589 -410.28492 0 730800 -410.28503 -410.28503 1.9078836 -2.3330379 6.7416305 1.3150581 -410.28503 0 730900 -410.28503 -410.28503 0.33569074 0.36460095 0.48346005 0.15901122 -410.28503 0 731000 -410.28503 -410.28503 0.036603869 0.097769738 0.047105844 -0.035063977 -410.28503 0 731100 -410.28503 -410.28503 -0.012618039 -0.0073076946 -0.016513385 -0.014033038 -410.28503 0 731200 -410.28503 -410.28503 -7.4511617e-06 2.2736319e-05 -0.00012587927 8.078947e-05 -410.28503 0 731300 -410.28503 -410.28503 1.0854252e-05 -4.2035944e-06 -1.5339455e-05 5.2105804e-05 -410.28503 0 731400 -410.28503 -410.28503 3.2250049e-06 -3.5102784e-06 3.5508947e-06 9.6343984e-06 -410.28503 0 731500 -410.28503 -410.28503 9.1740323e-08 -2.5996455e-08 2.4254732e-07 5.8670099e-08 -410.28503 0 731540 -410.28503 -410.28503 1.5596147e-08 5.2263902e-08 1.6535559e-08 -2.2011019e-08 -410.28503 0 Loop time of 1.15096 on 1 procs for 821 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.284918858 -410.285027801 -410.285027801 Force two-norm initial, final = 0.16843 5.253e-11 Force max component initial, final = 0.148585 4.47227e-11 Final line search alpha, max atom move = 1 4.47227e-11 Iterations, force evaluations = 821 1641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96025 | 0.96025 | 0.96025 | 0.0 | 83.43 Neigh | 0.014813 | 0.014813 | 0.014813 | 0.0 | 1.29 Comm | 0.040257 | 0.040257 | 0.040257 | 0.0 | 3.50 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.08 Other | | 0.1345 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731540 -410.28423 -410.28423 5.1186428 5.8401242 -22.486859 32.002663 -410.28423 0 731600 -410.28425 -410.28425 0.22834172 4.0171488 -1.8782647 -1.453859 -410.28425 0 731700 -410.28425 -410.28425 0.72597894 1.035217 0.4326637 0.71005617 -410.28425 0 731800 -410.28425 -410.28425 0.0012029208 0.0024886746 0.00025086663 0.00086922126 -410.28425 0 731900 -410.28425 -410.28425 0.00021196726 0.00021682783 0.0002017207 0.00021735323 -410.28425 0 731982 -410.28425 -410.28425 -1.0618767e-08 3.0753071e-08 1.3983666e-08 -7.6593037e-08 -410.28425 0 Loop time of 1.09682 on 1 procs for 442 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.28423206 -410.284246015 -410.284246015 Force two-norm initial, final = 0.0377275 8.09586e-11 Force max component initial, final = 0.0273859 6.55425e-11 Final line search alpha, max atom move = 1 6.55425e-11 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94257 | 0.94257 | 0.94257 | 0.0 | 85.94 Neigh | 0.01942 | 0.01942 | 0.01942 | 0.0 | 1.77 Comm | 0.031369 | 0.031369 | 0.031369 | 0.0 | 2.86 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.05 Other | | 0.1028 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731982 -410.2947 -410.2947 -79.110467 -39.128179 -86.494339 -111.70888 -410.2947 0 732000 -410.29484 -410.29484 -7.3509999 -14.838254 -19.058223 11.843477 -410.29484 0 732100 -410.29485 -410.29485 -3.2034293 -3.7650137 -2.0009645 -3.8443096 -410.29485 0 732200 -410.29485 -410.29485 -0.0010067595 -0.16090697 0.35325305 -0.19536635 -410.29485 0 732300 -410.29485 -410.29485 -0.095908931 -0.076208655 -0.12472697 -0.086791167 -410.29485 0 732337 -410.29485 -410.29485 0.070762403 0.073716938 0.069035771 0.069534501 -410.29485 0 Loop time of 0.514215 on 1 procs for 355 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.294704265 -410.294847729 -410.294847729 Force two-norm initial, final = 0.136457 0.000106144 Force max component initial, final = 0.0955938 6.30796e-05 Final line search alpha, max atom move = 1 6.30796e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41436 | 0.41436 | 0.41436 | 0.0 | 80.58 Neigh | 0.021792 | 0.021792 | 0.021792 | 0.0 | 4.24 Comm | 0.012387 | 0.012387 | 0.012387 | 0.0 | 2.41 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.08 Other | | 0.06517 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 732337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732337 -410.31477 -410.31477 -133.60701 -13.311205 -142.53031 -244.97952 -410.31477 0 732400 -410.31519 -410.31519 -5.2006724 -1.5389332 -9.1598774 -4.9032067 -410.31519 0 732500 -410.3152 -410.3152 -0.29854813 -0.017309198 -0.36443971 -0.51389548 -410.3152 0 732600 -410.3152 -410.3152 0.0017884697 0.01759413 -0.1363309 0.12410218 -410.3152 0 732700 -410.3152 -410.3152 0.0124004 0.022829919 0.036784411 -0.02241313 -410.3152 0 732800 -410.3152 -410.3152 7.2556626e-06 -8.8496086e-06 7.4007626e-06 2.3215834e-05 -410.3152 0 732900 -410.3152 -410.3152 -1.821152e-06 -1.2127224e-06 -2.5952157e-06 -1.655518e-06 -410.3152 0 732995 -410.3152 -410.3152 1.3477351e-08 7.2667058e-09 1.9727475e-08 1.3437871e-08 -410.3152 0 Loop time of 0.753639 on 1 procs for 658 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 = -410.314766729 -410.315200267 -410.315200267 Force two-norm initial, final = 0.258111 2.20124e-11 Force max component initial, final = 0.209626 1.68792e-11 Final line search alpha, max atom move = 1 1.68792e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63513 | 0.63513 | 0.63513 | 0.0 | 84.27 Neigh | 0.023577 | 0.023577 | 0.023577 | 0.0 | 3.13 Comm | 0.022004 | 0.022004 | 0.022004 | 0.0 | 2.92 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.10 Other | | 0.07209 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732995 -410.34271 -410.34271 -161.50296 71.669423 -192.95934 -363.21896 -410.34271 0 733000 -410.34324 -410.34324 -69.178207 -62.490705 186.13684 -331.18076 -410.34324 0 733100 -410.3435 -410.3435 -0.3279109 1.9458093 2.0707179 -5.0002599 -410.3435 0 733200 -410.3435 -410.3435 0.01622043 -0.42491476 0.313008 0.16056805 -410.3435 0 733300 -410.3435 -410.3435 0.22794884 0.1537871 0.52566643 0.0043930021 -410.3435 0 733400 -410.3435 -410.3435 0.074877641 0.047480395 0.097806475 0.079346052 -410.3435 0 733444 -410.3435 -410.3435 0.00025883026 6.623628e-05 -9.1638709e-06 0.00071941836 -410.3435 0 Loop time of 0.917126 on 1 procs for 449 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.342705328 -410.343504385 -410.343504385 Force two-norm initial, final = 0.374637 6.24149e-07 Force max component initial, final = 0.310769 6.15553e-07 Final line search alpha, max atom move = 1 6.15553e-07 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80406 | 0.80406 | 0.80406 | 0.0 | 87.67 Neigh | 0.029333 | 0.029333 | 0.029333 | 0.0 | 3.20 Comm | 0.028298 | 0.028298 | 0.028298 | 0.0 | 3.09 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.05 Other | | 0.05485 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733444 -410.37653 -410.37653 -174.92696 170.08417 -240.42561 -454.43945 -410.37653 0 733500 -410.37761 -410.37761 -7.2157555 8.7281747 -43.949611 13.57417 -410.37761 0 733600 -410.37767 -410.37767 0.98123148 3.3039233 -1.0973613 0.73713245 -410.37767 0 733700 -410.37767 -410.37767 -1.1499448 -2.6239343 -0.54694121 -0.27895877 -410.37767 0 733800 -410.37767 -410.37767 -0.17323831 -0.98521895 1.7368448 -1.2713408 -410.37767 0 733900 -410.37767 -410.37767 0.0031033652 -0.08381499 0.13039356 -0.037268473 -410.37767 0 734000 -410.37767 -410.37767 -0.00038657137 -0.00048551883 -0.00053992373 -0.00013427154 -410.37767 0 734100 -410.37767 -410.37767 2.7514144e-08 -7.8424263e-09 -4.4837414e-09 9.4868599e-08 -410.37767 0 734200 -410.37767 -410.37767 -3.728474e-10 -5.1951346e-09 2.0817093e-09 1.9948831e-09 -410.37767 0 734223 -410.37767 -410.37767 -5.2324134e-09 -4.9350376e-09 -3.1508394e-09 -7.6113633e-09 -410.37767 0 Loop time of 1.24694 on 1 procs for 779 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.376528639 -410.377671361 -410.377671361 Force two-norm initial, final = 0.480911 8.9136e-12 Force max component initial, final = 0.388765 6.51192e-12 Final line search alpha, max atom move = 1 6.51192e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0322 | 1.0322 | 1.0322 | 0.0 | 82.78 Neigh | 0.097943 | 0.097943 | 0.097943 | 0.0 | 7.85 Comm | 0.036189 | 0.036189 | 0.036189 | 0.0 | 2.90 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.06 Other | | 0.07966 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 734223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734223 -410.41311 -410.41311 -175.93157 249.13333 -283.92387 -493.00418 -410.41311 0 734300 -410.4144 -410.4144 -13.150782 -26.019675 -14.52482 1.0921483 -410.4144 0 734400 -410.41441 -410.41441 -0.49881771 -0.79279997 0.098106243 -0.80175939 -410.41441 0 734500 -410.41441 -410.41441 -0.84874038 -1.1310162 -0.4470989 -0.96810599 -410.41441 0 734600 -410.41441 -410.41441 0.3735106 0.29248307 0.43221366 0.39583507 -410.41441 0 734633 -410.41441 -410.41441 0.056174248 0.029154802 0.054997004 0.08437094 -410.41441 0 Loop time of 0.755789 on 1 procs for 410 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.413107546 -410.414405806 -410.414405806 Force two-norm initial, final = 0.547651 0.000109363 Force max component initial, final = 0.421693 7.2175e-05 Final line search alpha, max atom move = 1 7.2175e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62029 | 0.62029 | 0.62029 | 0.0 | 82.07 Neigh | 0.055568 | 0.055568 | 0.055568 | 0.0 | 7.35 Comm | 0.013076 | 0.013076 | 0.013076 | 0.0 | 1.73 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.01 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.05 Other | | 0.06639 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 734633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734633 -410.44734 -410.44734 -154.40144 304.61674 -318.29317 -449.5279 -410.44734 0 734700 -410.44841 -410.44841 8.7488045 28.180208 5.4480898 -7.3818847 -410.44841 0 734800 -410.44844 -410.44844 -1.1585691 -1.606656 -0.41630866 -1.4527425 -410.44844 0 734900 -410.44844 -410.44844 -0.67678904 -0.68913713 -0.58943503 -0.75179496 -410.44844 0 735000 -410.44844 -410.44844 0.036055817 -0.033226157 -0.098390022 0.23978363 -410.44844 0 735100 -410.44844 -410.44844 -0.016524476 0.010109046 0.043551664 -0.10323414 -410.44844 0 735200 -410.44844 -410.44844 0.0051557849 0.0045809551 0.0047335451 0.0061528547 -410.44844 0 735300 -410.44844 -410.44844 -6.0774995e-05 -0.00086274772 -0.00040705456 0.0010874773 -410.44844 0 735400 -410.44844 -410.44844 -9.3870487e-06 9.2623736e-05 -0.00013971997 1.8935088e-05 -410.44844 0 735473 -410.44844 -410.44844 -1.3397402e-09 -5.1245817e-09 -9.0957592e-09 1.020112e-08 -410.44844 0 Loop time of 1.77002 on 1 procs for 840 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.447343518 -410.448442465 -410.448442465 Force two-norm initial, final = 0.551427 4.69098e-11 Force max component initial, final = 0.384446 1.28323e-11 Final line search alpha, max atom move = 1 1.28323e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4537 | 1.4537 | 1.4537 | 0.0 | 82.13 Neigh | 0.027252 | 0.027252 | 0.027252 | 0.0 | 1.54 Comm | 0.026334 | 0.026334 | 0.026334 | 0.0 | 1.49 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.05 Other | | 0.2618 | | | 14.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 735473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735473 -410.47214 -410.47214 -101.29111 341.36097 -337.69175 -307.54254 -410.47214 0 735500 -410.47269 -410.47269 3.1481805 -10.980346 29.28133 -8.8564427 -410.47269 0 735600 -410.47273 -410.47273 0.31298584 1.6968374 0.25871096 -1.0165909 -410.47273 0 735700 -410.47273 -410.47273 0.14421262 1.219728 -1.269327 0.48223693 -410.47273 0 735800 -410.47273 -410.47273 0.028795446 0.3177493 -0.24642313 0.01506016 -410.47273 0 735900 -410.47273 -410.47273 0.0029634142 0.023164566 -0.033122524 0.018848201 -410.47273 0 736000 -410.47273 -410.47273 0.00047293142 -0.0010496358 0.0012053913 0.0012630388 -410.47273 0 736100 -410.47273 -410.47273 0.00015011084 8.8291458e-05 0.00018493609 0.00017710498 -410.47273 0 736200 -410.47273 -410.47273 2.6671409e-05 2.5448654e-05 2.7284434e-05 2.7281139e-05 -410.47273 0 736263 -410.47273 -410.47273 -2.5139568e-08 -2.2451582e-08 -2.3756368e-08 -2.9210754e-08 -410.47273 0 Loop time of 1.2761 on 1 procs for 790 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.472142856 -410.47273232 -410.47273232 Force two-norm initial, final = 0.494773 4.66745e-11 Force max component initial, final = 0.291899 2.49804e-11 Final line search alpha, max atom move = 1 2.49804e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1001 | 1.1001 | 1.1001 | 0.0 | 86.21 Neigh | 0.031801 | 0.031801 | 0.031801 | 0.0 | 2.49 Comm | 0.025221 | 0.025221 | 0.025221 | 0.0 | 1.98 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.07 Other | | 0.118 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 736263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736263 -410.47961 -410.47961 -17.548664 354.86668 -337.31071 -70.201964 -410.47961 0 736300 -410.47976 -410.47976 6.4837823 8.7100831 -8.17232 18.913584 -410.47976 0 736400 -410.47976 -410.47976 -0.26973584 1.9803016 -2.8448511 0.055341911 -410.47976 0 736500 -410.47976 -410.47976 2.3698252 3.6647053 1.4265423 2.0182281 -410.47976 0 736600 -410.47976 -410.47976 -0.08363292 -1.2015074 0.34430171 0.60630691 -410.47976 0 736700 -410.47976 -410.47976 0.20769127 -0.010680716 0.33251067 0.30124385 -410.47976 0 736800 -410.47976 -410.47976 0.17882512 0.18695315 0.50438161 -0.1548594 -410.47976 0 736900 -410.47976 -410.47976 0.14927178 0.11062275 0.24635156 0.090841021 -410.47976 0 737000 -410.47976 -410.47976 -0.0035181416 0.035280294 -0.046626251 0.00079153218 -410.47976 0 737100 -410.47976 -410.47976 -0.00055206097 -0.00042978112 -0.00053811364 -0.00068828816 -410.47976 0 737200 -410.47976 -410.47976 -1.3281927e-08 2.1852625e-09 1.502125e-08 -5.7052294e-08 -410.47976 0 737300 -410.47976 -410.47976 -5.8240992e-08 -5.0998943e-08 -8.5202329e-08 -3.8521703e-08 -410.47976 0 737397 -410.47976 -410.47976 8.6523203e-09 2.7629354e-08 5.5229313e-09 -7.1953244e-09 -410.47976 0 Loop time of 1.46048 on 1 procs for 1134 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.479611563 -410.479764529 -410.479764529 Force two-norm initial, final = 0.423983 2.83001e-11 Force max component initial, final = 0.303421 2.36162e-11 Final line search alpha, max atom move = 1 2.36162e-11 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2452 | 1.2452 | 1.2452 | 0.0 | 85.26 Neigh | 0.014217 | 0.014217 | 0.014217 | 0.0 | 0.97 Comm | 0.049124 | 0.049124 | 0.049124 | 0.0 | 3.36 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Modify | 0.0012867 | 0.0012867 | 0.0012867 | 0.0 | 0.09 Other | | 0.1505 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737397 -410.46329 -410.46329 87.316284 337.79176 -315.07288 239.22997 -410.46329 0 737400 -410.4634 -410.4634 -11.119836 -118.57244 -29.983741 115.19667 -410.4634 0 737500 -410.46367 -410.46367 -6.34666 -4.2642083 -5.5649062 -9.2108656 -410.46367 0 737600 -410.46368 -410.46368 0.20618774 0.56085667 0.4410319 -0.38332536 -410.46368 0 737700 -410.46368 -410.46368 0.49439591 0.51764618 0.47654314 0.48899839 -410.46368 0 737800 -410.46368 -410.46368 -0.0068024257 -0.0063398289 -0.0066789877 -0.0073884604 -410.46368 0 737900 -410.46368 -410.46368 1.9757938e-07 1.6176533e-07 2.4498569e-07 1.8598712e-07 -410.46368 0 738000 -410.46368 -410.46368 8.3186414e-11 1.7221795e-08 -3.6131931e-08 1.9159695e-08 -410.46368 0 738100 -410.46368 -410.46368 -2.1117738e-08 -2.8645243e-08 -1.3878782e-08 -2.0829189e-08 -410.46368 0 738128 -410.46368 -410.46368 -1.9747867e-09 -9.5646118e-10 -2.8774985e-09 -2.0904005e-09 -410.46368 0 Loop time of 0.920477 on 1 procs for 731 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.46329482 -410.463678534 -410.463678534 Force two-norm initial, final = 0.449712 3.99545e-12 Force max component initial, final = 0.288817 2.46119e-12 Final line search alpha, max atom move = 1 2.46119e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77581 | 0.77581 | 0.77581 | 0.0 | 84.28 Neigh | 0.021205 | 0.021205 | 0.021205 | 0.0 | 2.30 Comm | 0.02356 | 0.02356 | 0.02356 | 0.0 | 2.56 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.08 Other | | 0.09899 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 738128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738128 -410.42063 -410.42063 197.73784 289.06997 -272.07763 576.22118 -410.42063 0 738200 -410.42228 -410.42228 -34.153044 -33.535051 -15.579463 -53.344619 -410.42228 0 738300 -410.42229 -410.42229 0.27138811 0.27239957 0.052722388 0.48904236 -410.42229 0 738400 -410.42229 -410.42229 0.020375679 0.025384111 -0.082710748 0.11845367 -410.42229 0 738430 -410.42229 -410.42229 0.0019475169 0.020241177 0.0090364912 -0.023435118 -410.42229 0 Loop time of 0.43714 on 1 procs for 302 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.420627202 -410.422292944 -410.422292944 Force two-norm initial, final = 0.618385 3.65147e-05 Force max component initial, final = 0.492712 2.0036e-05 Final line search alpha, max atom move = 1 2.0036e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31799 | 0.31799 | 0.31799 | 0.0 | 72.74 Neigh | 0.048856 | 0.048856 | 0.048856 | 0.0 | 11.18 Comm | 0.024383 | 0.024383 | 0.024383 | 0.0 | 5.58 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.08 Other | | 0.04548 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 738430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738430 -410.35397 -410.35397 293.25628 213.66289 -213.62596 879.7319 -410.35397 0 738500 -410.35766 -410.35766 14.153962 15.303037 8.7926783 18.366171 -410.35766 0 738600 -410.35769 -410.35769 4.2953813 7.899431 0.76844259 4.2182704 -410.35769 0 738700 -410.3577 -410.3577 0.24482609 0.12312376 0.20193617 0.40941834 -410.3577 0 738800 -410.3577 -410.3577 0.007690606 0.0087867401 0.0047659744 0.0095191036 -410.3577 0 738900 -410.3577 -410.3577 2.0365832e-05 3.0043811e-05 4.542165e-06 2.6511519e-05 -410.3577 0 739000 -410.3577 -410.3577 -1.2023479e-07 5.8192313e-07 -1.0380949e-06 9.5467433e-08 -410.3577 0 739023 -410.3577 -410.3577 -1.046728e-08 -8.251093e-09 -6.5861018e-09 -1.6564645e-08 -410.3577 0 Loop time of 0.799506 on 1 procs for 593 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.353972579 -410.357695422 -410.357695422 Force two-norm initial, final = 0.831823 2.21505e-11 Force max component initial, final = 0.752359 1.41634e-11 Final line search alpha, max atom move = 1 1.41634e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61345 | 0.61345 | 0.61345 | 0.0 | 76.73 Neigh | 0.089134 | 0.089134 | 0.089134 | 0.0 | 11.15 Comm | 0.021355 | 0.021355 | 0.021355 | 0.0 | 2.67 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.08 Other | | 0.07476 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 739023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739023 -410.2692 -410.2692 356.68439 120.74519 -149.77294 1099.0809 -410.2692 0 739100 -410.27487 -410.27487 8.2718703 4.0248792 45.422285 -24.631553 -410.27487 0 739200 -410.27493 -410.27493 -3.6782874 7.6539725 -5.9332756 -12.755559 -410.27493 0 739300 -410.27495 -410.27495 -0.23715298 -2.3680998 -4.3224809 5.9791217 -410.27495 0 739400 -410.27495 -410.27495 -0.79108733 -0.31303473 -1.4696647 -0.59056253 -410.27495 0 739500 -410.27495 -410.27495 -0.23434758 -0.26940839 -1.0068059 0.57317155 -410.27495 0 739600 -410.27495 -410.27495 -0.006762638 0.004118494 -0.021081519 -0.0033248891 -410.27495 0 739700 -410.27495 -410.27495 -0.017303773 0.048690659 -0.043550416 -0.057051562 -410.27495 0 739800 -410.27495 -410.27495 1.436047e-05 1.2805204e-05 1.5733112e-05 1.4543096e-05 -410.27495 0 739900 -410.27495 -410.27495 -3.0118203e-08 -3.7745246e-08 -2.1152166e-08 -3.1457198e-08 -410.27495 0 739943 -410.27495 -410.27495 -3.7132424e-09 -6.8395595e-09 -1.5691318e-08 1.139115e-08 -410.27495 0 Loop time of 1.39439 on 1 procs for 920 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.269201777 -410.27494638 -410.27494638 Force two-norm initial, final = 1.00421 1.8664e-11 Force max component initial, final = 0.940172 1.3428e-11 Final line search alpha, max atom move = 1 1.3428e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1704 | 1.1704 | 1.1704 | 0.0 | 83.94 Neigh | 0.060502 | 0.060502 | 0.060502 | 0.0 | 4.34 Comm | 0.047617 | 0.047617 | 0.047617 | 0.0 | 3.41 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.02 Modify | 0.00097871 | 0.00097871 | 0.00097871 | 0.0 | 0.07 Other | | 0.1147 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 122 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739943 -410.17311 -410.17311 389.87212 29.098718 -88.480623 1228.9983 -410.17311 0 740000 -410.18017 -410.18017 -2.2401671 -18.192591 17.201619 -5.7295294 -410.18017 0 740100 -410.18024 -410.18024 2.4804326 3.6782822 -1.5720323 5.3350481 -410.18024 0 740200 -410.18025 -410.18025 0.66152027 1.431501 -0.093127859 0.64618772 -410.18025 0 740300 -410.18025 -410.18025 -0.66063149 -0.88186955 -0.50084005 -0.59918487 -410.18025 0 740400 -410.18025 -410.18025 -0.16781392 -0.12203975 -0.69094471 0.3095427 -410.18025 0 740500 -410.18025 -410.18025 -0.0012875826 -0.0063179032 0.0018469128 0.00060824259 -410.18025 0 740600 -410.18025 -410.18025 -0.00019550616 -0.00093815971 0.00011545631 0.00023618492 -410.18025 0 740700 -410.18025 -410.18025 -1.0955527e-06 5.5582337e-07 1.8188317e-05 -2.2030799e-05 -410.18025 0 740800 -410.18025 -410.18025 -6.8353271e-09 3.7090673e-08 -4.1831268e-08 -1.5765386e-08 -410.18025 0 740803 -410.18025 -410.18025 -1.4298967e-09 -7.6108342e-08 -2.4100851e-08 9.5919503e-08 -410.18025 0 Loop time of 1.16424 on 1 procs for 860 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.173108779 -410.180246263 -410.180246263 Force two-norm initial, final = 1.11345 1.0774e-10 Force max component initial, final = 1.0516 8.20553e-11 Final line search alpha, max atom move = 1 8.20553e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98759 | 0.98759 | 0.98759 | 0.0 | 84.83 Neigh | 0.044403 | 0.044403 | 0.044403 | 0.0 | 3.81 Comm | 0.03193 | 0.03193 | 0.03193 | 0.0 | 2.74 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.08 Other | | 0.09926 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 740803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740803 -410.07218 -410.07218 408.7061 -39.303393 -35.202304 1300.624 -410.07218 0 740900 -410.07999 -410.07999 25.485534 -6.125908 47.936127 34.646384 -410.07999 0 741000 -410.08001 -410.08001 0.10749604 0.45238586 0.061614361 -0.19151212 -410.08001 0 741100 -410.08001 -410.08001 0.099453366 0.61320181 -0.35231092 0.037469211 -410.08001 0 741200 -410.08001 -410.08001 0.18260401 0.17182969 0.17563718 0.20034515 -410.08001 0 741300 -410.08001 -410.08001 -0.0073241547 -0.011191069 -0.0091143122 -0.0016670827 -410.08001 0 741357 -410.08001 -410.08001 0.00016124707 0.0002740177 0.00010351719 0.00010620633 -410.08001 0 Loop time of 1.16528 on 1 procs for 554 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.072175355 -410.08001118 -410.08001118 Force two-norm initial, final = 1.17689 3.12572e-07 Force max component initial, final = 1.11323 2.34665e-07 Final line search alpha, max atom move = 1 2.34665e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99847 | 0.99847 | 0.99847 | 0.0 | 85.68 Neigh | 0.050253 | 0.050253 | 0.050253 | 0.0 | 4.31 Comm | 0.031621 | 0.031621 | 0.031621 | 0.0 | 2.71 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.05 Other | | 0.08421 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741357 -409.97254 -409.97254 418.67194 -78.474991 3.0649829 1331.4258 -409.97254 0 741400 -409.9802 -409.9802 -21.055383 15.978823 -35.682109 -43.462863 -409.9802 0 741500 -409.98043 -409.98043 -2.3720118 -13.196442 8.6746391 -2.5942323 -409.98043 0 741600 -409.98044 -409.98044 1.0461789 2.5129457 -0.82503565 1.4506267 -409.98044 0 741700 -409.98044 -409.98044 0.60146748 0.14449177 0.30207197 1.3578387 -409.98044 0 741800 -409.98044 -409.98044 -0.090849128 -0.47552571 0.63600344 -0.43302511 -409.98044 0 741900 -409.98044 -409.98044 -0.0008857346 0.0010381013 -0.0011899888 -0.0025053163 -409.98044 0 742000 -409.98044 -409.98044 -0.0007062608 -0.00025185961 -0.00080387057 -0.0010630522 -409.98044 0 742100 -409.98044 -409.98044 -0.00027644011 -0.00032582413 -0.0002204484 -0.00028304781 -409.98044 0 742200 -409.98044 -409.98044 -6.2535164e-08 -1.0884768e-07 -1.9851118e-08 -5.8906698e-08 -409.98044 0 742219 -409.98044 -409.98044 3.3206932e-09 -1.0218661e-08 5.0861915e-09 1.5094549e-08 -409.98044 0 Loop time of 1.95607 on 1 procs for 862 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.972543874 -409.980441038 -409.980441038 Force two-norm initial, final = 1.20364 1.71622e-11 Force max component initial, final = 1.13997 1.29216e-11 Final line search alpha, max atom move = 1 1.29216e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6356 | 1.6356 | 1.6356 | 0.0 | 83.62 Neigh | 0.072675 | 0.072675 | 0.072675 | 0.0 | 3.72 Comm | 0.094235 | 0.094235 | 0.094235 | 0.0 | 4.82 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.05 Other | | 0.1524 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742219 -409.87938 -409.87938 408.85659 -102.71446 20.914142 1308.3701 -409.87938 0 742300 -409.88662 -409.88662 -3.6970892 -5.856007 -1.7838918 -3.4513689 -409.88662 0 742400 -409.88667 -409.88667 -2.3810382 -2.43056 -1.054839 -3.6577155 -409.88667 0 742500 -409.88668 -409.88668 -0.30834459 -0.26110233 -0.93579784 0.27186639 -409.88668 0 742600 -409.88668 -409.88668 0.037521321 0.077309533 0.077232325 -0.041977896 -409.88668 0 742700 -409.88668 -409.88668 0.00084835468 0.0012179509 0.0011973631 0.00012974999 -409.88668 0 742717 -409.88668 -409.88668 -6.3839044e-05 9.7221389e-05 -4.1589483e-05 -0.00024714904 -409.88668 0 Loop time of 1.11997 on 1 procs for 498 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.87937871 -409.886675806 -409.886675806 Force two-norm initial, final = 1.18126 1.20317e-06 Force max component initial, final = 1.12061 2.50324e-07 Final line search alpha, max atom move = 1 2.50324e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93697 | 0.93697 | 0.93697 | 0.0 | 83.66 Neigh | 0.082834 | 0.082834 | 0.082834 | 0.0 | 7.40 Comm | 0.033618 | 0.033618 | 0.033618 | 0.0 | 3.00 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.01 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.05 Other | | 0.06587 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 742717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742717 -409.87481 -409.87481 60.671193 16.075212 -32.014135 197.9525 -409.87481 0 742800 -409.87495 -409.87495 3.6230954 4.3870758 3.6866796 2.7955306 -409.87495 0 742900 -409.87495 -409.87495 0.021020124 0.025236915 -0.15823897 0.19606243 -409.87495 0 743000 -409.87495 -409.87495 -0.0035604996 -0.0025463813 0.0018203566 -0.0099554741 -409.87495 0 743100 -409.87495 -409.87495 -1.1040879e-05 0.00011979285 -0.00013634662 -1.656887e-05 -409.87495 0 743200 -409.87495 -409.87495 -9.1060681e-08 -1.2973171e-07 -1.1896781e-07 -2.4482526e-08 -409.87495 0 743210 -409.87495 -409.87495 -2.4898096e-08 -3.9568715e-08 -3.5612587e-08 4.8701409e-10 -409.87495 0 Loop time of 0.700479 on 1 procs for 493 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.874812584 -409.874947314 -409.874947314 Force two-norm initial, final = 0.177746 4.64371e-11 Force max component initial, final = 0.169604 3.39042e-11 Final line search alpha, max atom move = 1 3.39042e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55121 | 0.55121 | 0.55121 | 0.0 | 78.69 Neigh | 0.031274 | 0.031274 | 0.031274 | 0.0 | 4.46 Comm | 0.016734 | 0.016734 | 0.016734 | 0.0 | 2.39 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.08 Other | | 0.1006 | | | 14.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743210 -409.78429 -409.78429 385.40562 -109.23703 31.303289 1234.1506 -409.78429 0 743300 -409.79052 -409.79052 12.910349 1.7510621 20.198373 16.78161 -409.79052 0 743400 -409.79055 -409.79055 -4.4599835 -6.0494408 -4.2355846 -3.094925 -409.79055 0 743500 -409.79055 -409.79055 -0.36771439 -0.31852669 -0.15365726 -0.63095923 -409.79055 0 743588 -409.79055 -409.79055 2.979526e-06 -5.6468598e-05 -3.3742433e-05 9.9149609e-05 -409.79055 0 Loop time of 0.910767 on 1 procs for 378 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.784294126 -409.790552757 -409.790552757 Force two-norm initial, final = 1.11292 6.6816e-07 Force max component initial, final = 1.05747 1.37183e-07 Final line search alpha, max atom move = 1 1.37183e-07 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73323 | 0.73323 | 0.73323 | 0.0 | 80.51 Neigh | 0.051206 | 0.051206 | 0.051206 | 0.0 | 5.62 Comm | 0.042492 | 0.042492 | 0.042492 | 0.0 | 4.67 Output | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.01 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.05 Other | | 0.08336 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743588 -409.71202 -409.71202 318.9536 -141.44304 21.374148 1076.9297 -409.71202 0 743600 -409.71597 -409.71597 -47.486276 -57.616972 -61.427416 -23.41444 -409.71597 0 743700 -409.71673 -409.71673 -0.44275479 -0.38863484 -0.52826442 -0.41136512 -409.71673 0 743800 -409.71674 -409.71674 -0.83525393 -1.3106634 -1.0925553 -0.10254309 -409.71674 0 743900 -409.71674 -409.71674 -0.19490977 -0.21314955 -0.24942997 -0.12214978 -409.71674 0 744000 -409.71674 -409.71674 0.56770511 0.88712605 0.37937677 0.43661252 -409.71674 0 744100 -409.71674 -409.71674 0.00053915582 0.0024551719 -0.00029678942 -0.00054091501 -409.71674 0 744200 -409.71674 -409.71674 0.00021044263 0.00020816961 0.00031977658 0.00010338171 -409.71674 0 744300 -409.71674 -409.71674 1.8067591e-08 -1.0271846e-07 2.4858663e-07 -9.1665395e-08 -409.71674 0 744384 -409.71674 -409.71674 -3.3208479e-08 3.786191e-08 -5.3672966e-09 -1.3212005e-07 -409.71674 0 Loop time of 1.74469 on 1 procs for 796 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.712023195 -409.716738674 -409.716738674 Force two-norm initial, final = 0.974711 1.24004e-10 Force max component initial, final = 0.923066 1.1323e-10 Final line search alpha, max atom move = 1 1.1323e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4495 | 1.4495 | 1.4495 | 0.0 | 83.08 Neigh | 0.094591 | 0.094591 | 0.094591 | 0.0 | 5.42 Comm | 0.054088 | 0.054088 | 0.054088 | 0.0 | 3.10 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.05 Other | | 0.1455 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 744384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744384 -409.65024 -409.65024 256.5176 -144.41456 13.055544 900.91182 -409.65024 0 744400 -409.65317 -409.65317 -22.946623 -6.8779067 -20.699679 -41.262284 -409.65317 0 744500 -409.65355 -409.65355 1.5781553 -0.50867575 0.33209568 4.9110461 -409.65355 0 744600 -409.65355 -409.65355 0.43470959 -0.010315282 0.74924421 0.56519983 -409.65355 0 744700 -409.65355 -409.65355 0.092938701 0.27834893 -0.18812896 0.18859613 -409.65355 0 744800 -409.65355 -409.65355 0.0022852171 0.1292617 0.013499573 -0.13590562 -409.65355 0 744900 -409.65355 -409.65355 -0.0018470416 -0.0022494808 -0.0016882244 -0.0016034196 -409.65355 0 745000 -409.65355 -409.65355 -4.2668655e-06 -2.1956242e-06 -9.9522559e-06 -6.5271636e-07 -409.65355 0 745100 -409.65355 -409.65355 -6.581544e-07 -6.5953078e-07 -6.5643189e-07 -6.5850052e-07 -409.65355 0 745200 -409.65355 -409.65355 -3.5179882e-08 -4.6630174e-08 -4.52629e-08 -1.3646572e-08 -409.65355 0 745220 -409.65355 -409.65355 -2.3940888e-08 -2.0192642e-08 -1.7912984e-08 -3.3717037e-08 -409.65355 0 Loop time of 1.99472 on 1 procs for 836 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.650239582 -409.653553383 -409.653553383 Force two-norm initial, final = 0.81867 4.41083e-11 Force max component initial, final = 0.772416 2.8905e-11 Final line search alpha, max atom move = 1 2.8905e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6616 | 1.6616 | 1.6616 | 0.0 | 83.30 Neigh | 0.062511 | 0.062511 | 0.062511 | 0.0 | 3.13 Comm | 0.061061 | 0.061061 | 0.061061 | 0.0 | 3.06 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.05 Other | | 0.2083 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 63 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745220 -409.59893 -409.59893 212.88384 -101.62462 12.447996 727.82815 -409.59893 0 745300 -409.60112 -409.60112 5.1855509 -5.863027 15.158964 6.2607154 -409.60112 0 745400 -409.60112 -409.60112 1.0849702 -1.7147029 0.46657196 4.5030415 -409.60112 0 745500 -409.60112 -409.60112 0.059593808 0.001268341 0.10080508 0.076708001 -409.60112 0 745600 -409.60112 -409.60112 0.12165208 0.096292374 0.15818322 0.11048063 -409.60112 0 745700 -409.60112 -409.60112 0.0070582844 0.016362692 0.00287396 0.0019382015 -409.60112 0 745800 -409.60112 -409.60112 6.2689902e-05 6.2190701e-05 -5.9003197e-06 0.00013177933 -409.60112 0 745900 -409.60112 -409.60112 1.5485357e-06 7.7780305e-07 2.1036385e-06 1.7641657e-06 -409.60112 0 745987 -409.60112 -409.60112 3.776459e-08 3.5004322e-08 3.0526525e-08 4.7762922e-08 -409.60112 0 Loop time of 0.923881 on 1 procs for 767 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.598929389 -409.60112317 -409.60112317 Force two-norm initial, final = 0.660053 6.46928e-11 Force max component initial, final = 0.624165 4.09573e-11 Final line search alpha, max atom move = 1 4.09573e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77354 | 0.77354 | 0.77354 | 0.0 | 83.73 Neigh | 0.024812 | 0.024812 | 0.024812 | 0.0 | 2.69 Comm | 0.031703 | 0.031703 | 0.031703 | 0.0 | 3.43 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.09 Other | | 0.09288 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 53 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745987 -409.55862 -409.55862 177.35813 -39.373293 14.583514 556.86417 -409.55862 0 746000 -409.55973 -409.55973 4.1488502 58.550722 -3.5424387 -42.561733 -409.55973 0 746100 -409.55993 -409.55993 -8.7866973 -11.881345 -6.830458 -7.6482889 -409.55993 0 746200 -409.55994 -409.55994 0.22215226 1.2551227 -0.9934135 0.40474756 -409.55994 0 746300 -409.55994 -409.55994 0.060282648 0.19560244 0.16194411 -0.1766986 -409.55994 0 746400 -409.55994 -409.55994 -0.0050807879 0.026944313 0.021824038 -0.064010714 -409.55994 0 746456 -409.55994 -409.55994 0.0014024759 0.0015004073 0.0020055589 0.00070146151 -409.55994 0 Loop time of 0.507314 on 1 procs for 469 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.558619323 -409.559936368 -409.559936368 Force two-norm initial, final = 0.502378 1.16854e-05 Force max component initial, final = 0.477645 3.81022e-06 Final line search alpha, max atom move = 1 3.81022e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4342 | 0.4342 | 0.4342 | 0.0 | 85.59 Neigh | 0.017904 | 0.017904 | 0.017904 | 0.0 | 3.53 Comm | 0.014047 | 0.014047 | 0.014047 | 0.0 | 2.77 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.08 Other | | 0.04063 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746456 -409.53014 -409.53014 132.23296 2.7630105 12.059506 381.87636 -409.53014 0 746500 -409.53077 -409.53077 0.94141279 3.0882964 4.8250116 -5.0890697 -409.53077 0 746600 -409.53079 -409.53079 -0.067555401 0.2202636 0.41839208 -0.84132188 -409.53079 0 746700 -409.53079 -409.53079 -1.0629068 -1.6489398 -0.06557234 -1.4742082 -409.53079 0 746800 -409.53079 -409.53079 -0.43154083 -0.45285695 -0.20915281 -0.63261273 -409.53079 0 746900 -409.53079 -409.53079 0.0001485622 0.00094495445 -0.00031099883 -0.00018826903 -409.53079 0 746962 -409.53079 -409.53079 0.00011662449 0.00033503077 0.00112216 -0.0011073173 -409.53079 0 Loop time of 1.03584 on 1 procs for 506 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.530144494 -409.530787932 -409.530787932 Force two-norm initial, final = 0.344336 1.39826e-06 Force max component initial, final = 0.327605 9.62802e-07 Final line search alpha, max atom move = 1 9.62802e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89082 | 0.89082 | 0.89082 | 0.0 | 86.00 Neigh | 0.025044 | 0.025044 | 0.025044 | 0.0 | 2.42 Comm | 0.033481 | 0.033481 | 0.033481 | 0.0 | 3.23 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.05 Other | | 0.08587 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 746962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746962 -409.51454 -409.51454 73.688127 14.644043 3.0247354 203.3956 -409.51454 0 747000 -409.51472 -409.51472 -1.2168793 -0.73854495 -0.4341141 -2.477979 -409.51472 0 747100 -409.51473 -409.51473 -0.68440636 -1.1864939 -0.94640985 0.079684684 -409.51473 0 747200 -409.51473 -409.51473 -0.54853792 -0.89415791 -0.79877372 0.047317875 -409.51473 0 747300 -409.51473 -409.51473 -0.064126662 -0.0358018 -0.043801123 -0.11277706 -409.51473 0 747400 -409.51473 -409.51473 -0.0031918842 0.010083977 -0.012638624 -0.007021005 -409.51473 0 747500 -409.51473 -409.51473 -1.0527901e-06 -2.0389084e-06 -9.7053068e-07 -1.4893123e-07 -409.51473 0 747600 -409.51473 -409.51473 2.9855845e-07 1.7972961e-07 2.8990968e-07 4.2603605e-07 -409.51473 0 747691 -409.51473 -409.51473 -4.2532565e-09 -5.1119056e-09 -9.4900964e-10 -6.6988542e-09 -409.51473 0 Loop time of 1.01249 on 1 procs for 729 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.514535199 -409.514730427 -409.514730427 Force two-norm initial, final = 0.184319 7.59419e-12 Force max component initial, final = 0.174512 5.74758e-12 Final line search alpha, max atom move = 1 5.74758e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88491 | 0.88491 | 0.88491 | 0.0 | 87.40 Neigh | 0.026286 | 0.026286 | 0.026286 | 0.0 | 2.60 Comm | 0.033726 | 0.033726 | 0.033726 | 0.0 | 3.33 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.07 Other | | 0.06672 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747691 -409.51263 -409.51263 10.047938 13.762781 -10.581939 26.962973 -409.51263 0 747700 -409.51264 -409.51264 -3.8454547 -3.6733481 9.095281 -16.958297 -409.51264 0 747800 -409.51265 -409.51265 -0.060217585 -0.10149452 -0.13572123 0.056562995 -409.51265 0 747900 -409.51265 -409.51265 -0.049525383 -0.21583539 -0.0095964618 0.076855699 -409.51265 0 748000 -409.51265 -409.51265 -0.017133133 -0.012401248 -0.022758363 -0.016239788 -409.51265 0 748100 -409.51265 -409.51265 0.11211775 0.12014657 0.20376783 0.012438863 -409.51265 0 748200 -409.51265 -409.51265 -2.9009747e-06 -1.5679654e-05 2.4732533e-05 -1.7755803e-05 -409.51265 0 748300 -409.51265 -409.51265 -1.5727661e-07 1.5320517e-05 1.9108241e-05 -3.4900587e-05 -409.51265 0 748400 -409.51265 -409.51265 -3.595579e-09 -4.7604192e-08 6.4994222e-08 -2.8176767e-08 -409.51265 0 748463 -409.51265 -409.51265 -8.7238346e-09 -1.0187774e-08 -8.0790983e-09 -7.9046314e-09 -409.51265 0 Loop time of 0.911512 on 1 procs for 772 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.512633029 -409.512645793 -409.512645793 Force two-norm initial, final = 0.0313906 1.58823e-11 Force max component initial, final = 0.0231356 8.74163e-12 Final line search alpha, max atom move = 1 8.74163e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81266 | 0.81266 | 0.81266 | 0.0 | 89.15 Neigh | 0.0038309 | 0.0038309 | 0.0038309 | 0.0 | 0.42 Comm | 0.022534 | 0.022534 | 0.022534 | 0.0 | 2.47 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.08 Other | | 0.07152 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 748463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748463 -409.52445 -409.52445 -53.463043 9.752217 -24.591149 -145.5502 -409.52445 0 748500 -409.52456 -409.52456 1.322169 0.86601123 1.201787 1.8987087 -409.52456 0 748600 -409.52456 -409.52456 -2.2954382 -4.0644304 -2.5215829 -0.30030137 -409.52456 0 748700 -409.52456 -409.52456 -0.0015416943 -0.00046945161 -0.002191756 -0.0019638753 -409.52456 0 748799 -409.52456 -409.52456 8.699458e-05 5.8213948e-05 0.00010911817 9.3651625e-05 -409.52456 0 Loop time of 0.633506 on 1 procs for 336 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.524451832 -409.524559598 -409.524559598 Force two-norm initial, final = 0.133875 1.41013e-07 Force max component initial, final = 0.124891 9.36267e-08 Final line search alpha, max atom move = 1 9.36267e-08 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50746 | 0.50746 | 0.50746 | 0.0 | 80.10 Neigh | 0.024412 | 0.024412 | 0.024412 | 0.0 | 3.85 Comm | 0.025965 | 0.025965 | 0.025965 | 0.0 | 4.10 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.05 Other | | 0.07528 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 748799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748799 -409.5491 -409.5491 -114.39603 8.1024572 -35.027406 -316.26315 -409.5491 0 748800 -409.54912 -409.54912 83.062502 128.8618 106.15631 14.169397 -409.54912 0 748900 -409.54957 -409.54957 1.915922 3.1276883 4.1851022 -1.5650244 -409.54957 0 749000 -409.54957 -409.54957 -0.23692038 -0.24477289 -0.51819332 0.052205075 -409.54957 0 749100 -409.54957 -409.54957 -0.0021870519 -0.00049569086 -0.022649939 0.016584474 -409.54957 0 749200 -409.54957 -409.54957 1.1547102e-07 1.3415219e-05 1.5516644e-05 -2.858545e-05 -409.54957 0 749300 -409.54957 -409.54957 -5.003379e-08 -5.8041757e-08 -4.4224161e-08 -4.7835452e-08 -409.54957 0 749329 -409.54957 -409.54957 -1.175203e-08 -2.5418271e-08 -1.6396247e-08 6.5584285e-09 -409.54957 0 Loop time of 0.554014 on 1 procs for 530 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.549102706 -409.549573258 -409.549573258 Force two-norm initial, final = 0.286894 2.99243e-11 Force max component initial, final = 0.271359 2.18064e-11 Final line search alpha, max atom move = 1 2.18064e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47447 | 0.47447 | 0.47447 | 0.0 | 85.64 Neigh | 0.013704 | 0.013704 | 0.013704 | 0.0 | 2.47 Comm | 0.016073 | 0.016073 | 0.016073 | 0.0 | 2.90 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.10 Other | | 0.04909 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 749329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749329 -409.58554 -409.58554 -164.83788 30.50626 -38.702823 -486.31707 -409.58554 0 749400 -409.58661 -409.58661 -0.71641246 -0.84800539 -0.20003287 -1.1011991 -409.58661 0 749500 -409.58662 -409.58662 0.024189604 0.057480375 -0.18382221 0.19891065 -409.58662 0 749600 -409.58662 -409.58662 -0.057613387 -0.085307209 -0.047707697 -0.039825256 -409.58662 0 749700 -409.58662 -409.58662 -0.00062922041 -0.000788395 -0.00047447288 -0.00062479334 -409.58662 0 749752 -409.58662 -409.58662 -3.4531424e-08 -3.4137305e-08 -4.3007107e-08 -2.6449858e-08 -409.58662 0 Loop time of 0.819747 on 1 procs for 423 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.585535707 -409.586615303 -409.586615303 Force two-norm initial, final = 0.439342 8.50307e-10 Force max component initial, final = 0.417222 1.84737e-10 Final line search alpha, max atom move = 0.5 9.23683e-11 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69086 | 0.69086 | 0.69086 | 0.0 | 84.28 Neigh | 0.013893 | 0.013893 | 0.013893 | 0.0 | 1.69 Comm | 0.01358 | 0.01358 | 0.01358 | 0.0 | 1.66 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.06 Other | | 0.1009 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749752 -409.63322 -409.63322 -205.76574 77.453857 -35.604281 -659.14679 -409.63322 0 749800 -409.6351 -409.6351 9.2919005 -67.003861 11.788394 83.091168 -409.6351 0 749900 -409.63515 -409.63515 -7.1973187 -8.9479712 -2.7424531 -9.9015318 -409.63515 0 750000 -409.63516 -409.63516 -2.025556 -1.3698678 -12.764143 8.0573427 -409.63516 0 750100 -409.63516 -409.63516 -0.35583407 -0.96764057 0.12683639 -0.22669804 -409.63516 0 750200 -409.63516 -409.63516 0.017584468 0.019390629 0.048766927 -0.015404152 -409.63516 0 750300 -409.63516 -409.63516 -0.00010302359 0.00013426977 6.491379e-05 -0.00050825432 -409.63516 0 750400 -409.63516 -409.63516 -8.3289651e-06 -1.0976575e-05 -8.7496732e-06 -5.2606469e-06 -409.63516 0 750500 -409.63516 -409.63516 -1.9502063e-07 -2.2820407e-07 -2.1363543e-07 -1.432224e-07 -409.63516 0 750556 -409.63516 -409.63516 1.6727341e-08 2.5073262e-08 1.7845998e-08 7.2627637e-09 -409.63516 0 Loop time of 1.36315 on 1 procs for 804 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.633223562 -409.635155779 -409.635155779 Force two-norm initial, final = 0.59541 2.87843e-11 Force max component initial, final = 0.565404 2.15011e-11 Final line search alpha, max atom move = 1 2.15011e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1875 | 1.1875 | 1.1875 | 0.0 | 87.11 Neigh | 0.028584 | 0.028584 | 0.028584 | 0.0 | 2.10 Comm | 0.066039 | 0.066039 | 0.066039 | 0.0 | 4.84 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.06 Other | | 0.07998 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750556 -409.69223 -409.69223 -248.9544 118.34341 -30.682035 -834.52457 -409.69223 0 750600 -409.69516 -409.69516 1.3320895 -20.290639 18.731072 5.5558358 -409.69516 0 750700 -409.69528 -409.69528 1.6961681 3.8549378 1.6228952 -0.38932876 -409.69528 0 750800 -409.69528 -409.69528 0.94315581 0.39507522 2.8605388 -0.42614657 -409.69528 0 750900 -409.69528 -409.69528 -0.33303593 -1.2798819 -0.88266472 1.1634388 -409.69528 0 751000 -409.69528 -409.69528 0.010408726 -0.02143373 0.046604747 0.006055161 -409.69528 0 751100 -409.69528 -409.69528 0.0034197905 0.0021597943 -0.0090091769 0.017108754 -409.69528 0 751200 -409.69528 -409.69528 0.00037308826 0.0013944694 0.00035545958 -0.00063066426 -409.69528 0 751300 -409.69528 -409.69528 2.9455081e-05 8.7681536e-06 -4.0060019e-05 0.00011965711 -409.69528 0 751397 -409.69528 -409.69528 -4.806742e-08 -4.329782e-08 -4.8361844e-08 -5.2542595e-08 -409.69528 0 Loop time of 1.13328 on 1 procs for 841 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.692231617 -409.695283567 -409.695283567 Force two-norm initial, final = 0.753709 8.2823e-11 Force max component initial, final = 0.715693 4.50652e-11 Final line search alpha, max atom move = 1 4.50652e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96584 | 0.96584 | 0.96584 | 0.0 | 85.23 Neigh | 0.03973 | 0.03973 | 0.03973 | 0.0 | 3.51 Comm | 0.039241 | 0.039241 | 0.039241 | 0.0 | 3.46 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.08 Other | | 0.0874 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 751397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751397 -409.76307 -409.76307 -303.36 123.15155 -31.072925 -1002.1586 -409.76307 0 751400 -409.76395 -409.76395 463.67274 -275.67365 357.18484 1309.507 -409.76395 0 751500 -409.76748 -409.76748 0.57215591 6.9963621 -10.530524 5.2506294 -409.76748 0 751600 -409.76749 -409.76749 -0.47943601 0.29409741 -0.66385603 -1.0685494 -409.76749 0 751700 -409.76749 -409.76749 -0.0021606401 -0.0041004417 0.0078580061 -0.010239485 -409.76749 0 751765 -409.76749 -409.76749 0.00062649444 0.0034188033 -0.0020316827 0.00049236276 -409.76749 0 Loop time of 0.515609 on 1 procs for 368 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.763070536 -409.767488581 -409.767488581 Force two-norm initial, final = 0.902138 5.3557e-06 Force max component initial, final = 0.859239 2.92988e-06 Final line search alpha, max atom move = 1 2.92988e-06 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40566 | 0.40566 | 0.40566 | 0.0 | 78.68 Neigh | 0.052625 | 0.052625 | 0.052625 | 0.0 | 10.21 Comm | 0.01559 | 0.01559 | 0.01559 | 0.0 | 3.02 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.09 Other | | 0.04119 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751765 -409.8463 -409.8463 -362.23733 94.478043 -36.487508 -1144.7025 -409.8463 0 751800 -409.8519 -409.8519 -0.88721384 8.80698 -31.11494 19.646318 -409.8519 0 751900 -409.85216 -409.85216 -6.0890009 -4.3306634 -11.781921 -2.1544184 -409.85216 0 752000 -409.85217 -409.85217 -6.1510383 -6.3513804 -15.174746 3.0730115 -409.85217 0 752100 -409.85218 -409.85218 -5.3682327 3.3238375 -8.3063241 -11.122212 -409.85218 0 752200 -409.85219 -409.85219 -0.037722848 -0.051641736 -0.063847438 0.0023206296 -409.85219 0 752300 -409.85219 -409.85219 -0.0051607163 0.0037482967 -0.0071402926 -0.012090153 -409.85219 0 752400 -409.85219 -409.85219 -0.0015461496 0.0002579525 -0.014392828 0.0094964269 -409.85219 0 752500 -409.85219 -409.85219 5.8122069e-05 5.7943651e-05 5.7301086e-05 5.9121472e-05 -409.85219 0 752600 -409.85219 -409.85219 -7.8652124e-09 -6.979751e-09 -2.8758083e-08 1.2142197e-08 -409.85219 0 752629 -409.85219 -409.85219 3.5673694e-09 3.6183248e-09 4.0888358e-09 2.9949476e-09 -409.85219 0 Loop time of 1.60745 on 1 procs for 864 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.846300526 -409.852185799 -409.852185799 Force two-norm initial, final = 1.02722 6.11845e-12 Force max component initial, final = 0.981153 3.50349e-12 Final line search alpha, max atom move = 1 3.50349e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3298 | 1.3298 | 1.3298 | 0.0 | 82.73 Neigh | 0.053309 | 0.053309 | 0.053309 | 0.0 | 3.32 Comm | 0.13178 | 0.13178 | 0.13178 | 0.0 | 8.20 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.06 Other | | 0.0914 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 752629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752629 -409.94175 -409.94175 -406.77976 60.989558 -36.678811 -1244.65 -409.94175 0 752700 -409.94888 -409.94888 5.4772336 -17.909808 13.016424 21.325085 -409.94888 0 752800 -409.94893 -409.94893 2.3399041 3.3126288 3.2158198 0.49126373 -409.94893 0 752900 -409.94893 -409.94893 1.0318869 1.1253484 0.90208762 1.0682248 -409.94893 0 753000 -409.94893 -409.94893 -0.0073892502 -0.096722314 0.02248357 0.052070994 -409.94893 0 753100 -409.94893 -409.94893 -0.0032271032 0.0051177028 -0.00808296 -0.0067160523 -409.94893 0 753154 -409.94893 -409.94893 -2.1177129e-05 -0.00013653038 -0.00020100543 0.00027400442 -409.94893 0 Loop time of 0.903346 on 1 procs for 525 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.941749794 -409.948927378 -409.948927378 Force two-norm initial, final = 1.11639 5.04415e-07 Force max component initial, final = 1.06644 2.34809e-07 Final line search alpha, max atom move = 1 2.34809e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70893 | 0.70893 | 0.70893 | 0.0 | 78.48 Neigh | 0.084 | 0.084 | 0.084 | 0.0 | 9.30 Comm | 0.021039 | 0.021039 | 0.021039 | 0.0 | 2.33 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.08 Other | | 0.08856 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 753154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753154 -410.04749 -410.04749 -422.34385 39.687632 -18.45562 -1288.2636 -410.04749 0 753200 -410.05521 -410.05521 3.6688531 -17.367126 50.209026 -21.835341 -410.05521 0 753300 -410.05547 -410.05547 5.0342262 8.4058017 5.2683599 1.4285171 -410.05547 0 753400 -410.05547 -410.05547 1.2491125 0.70490631 -0.49239497 3.5348261 -410.05547 0 753500 -410.05547 -410.05547 1.9606891 2.9849435 3.3444966 -0.44737264 -410.05547 0 753600 -410.05547 -410.05547 0.0016946404 0.012621717 -0.02538938 0.017851585 -410.05547 0 753700 -410.05547 -410.05547 0.00038554308 0.00035628038 0.00042831816 0.00037203071 -410.05547 0 753800 -410.05547 -410.05547 1.8695475e-06 4.6131831e-05 -1.4116086e-05 -2.6407103e-05 -410.05547 0 753900 -410.05547 -410.05547 -3.2566903e-09 -1.7172178e-08 -5.6431341e-09 1.3045241e-08 -410.05547 0 753937 -410.05547 -410.05547 -1.6379745e-08 -1.6912715e-08 -1.4036417e-08 -1.8190103e-08 -410.05547 0 Loop time of 1.48928 on 1 procs for 783 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.047489093 -410.055471988 -410.055471988 Force two-norm initial, final = 1.15703 2.91385e-11 Force max component initial, final = 1.10338 1.55824e-11 Final line search alpha, max atom move = 1 1.55824e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2369 | 1.2369 | 1.2369 | 0.0 | 83.05 Neigh | 0.096289 | 0.096289 | 0.096289 | 0.0 | 6.47 Comm | 0.030073 | 0.030073 | 0.030073 | 0.0 | 2.02 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.02 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.06 Other | | 0.1248 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 753937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753937 -410.15915 -410.15915 -406.5002 25.245326 22.505138 -1267.2511 -410.15915 0 754000 -410.16707 -410.16707 -7.3140824 -16.815749 -7.2892118 2.1627134 -410.16707 0 754100 -410.16721 -410.16721 0.61466819 1.3685954 0.37823182 0.097177329 -410.16721 0 754200 -410.16721 -410.16721 0.1650936 0.36652259 0.15965587 -0.030897663 -410.16721 0 754300 -410.16721 -410.16721 0.0096324343 0.023147558 0.036966139 -0.031216394 -410.16721 0 754400 -410.16721 -410.16721 5.0174667e-05 0.00052264471 -0.00024950644 -0.00012261428 -410.16721 0 754500 -410.16721 -410.16721 5.1279916e-08 4.71029e-08 4.6778833e-08 5.9958016e-08 -410.16721 0 754525 -410.16721 -410.16721 -1.1389586e-07 -4.0096608e-08 -2.1762555e-07 -8.3965411e-08 -410.16721 0 Loop time of 1.01657 on 1 procs for 588 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.15914776 -410.16721377 -410.16721377 Force two-norm initial, final = 1.14109 2.28505e-10 Force max component initial, final = 1.08497 1.86253e-10 Final line search alpha, max atom move = 1 1.86253e-10 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87067 | 0.87067 | 0.87067 | 0.0 | 85.65 Neigh | 0.058551 | 0.058551 | 0.058551 | 0.0 | 5.76 Comm | 0.019822 | 0.019822 | 0.019822 | 0.0 | 1.95 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.06 Other | | 0.06684 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754525 -410.27007 -410.27007 -365.75714 0.25022544 80.462072 -1177.9837 -410.27007 0 754600 -410.27735 -410.27735 2.8265459 -10.719914 6.1562342 13.043317 -410.27735 0 754700 -410.2774 -410.2774 -0.31457094 -0.22779398 0.02437875 -0.7402976 -410.2774 0 754800 -410.2774 -410.2774 0.053261431 -0.19458728 -0.045852611 0.40022418 -410.2774 0 754900 -410.2774 -410.2774 -0.028217566 -0.066549006 -0.009210461 -0.0088932298 -410.2774 0 754980 -410.2774 -410.2774 -0.00045636142 0.00079337455 -0.00019616683 -0.001966292 -410.2774 0 Loop time of 0.598522 on 1 procs for 455 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.270072026 -410.277399166 -410.277399166 Force two-norm initial, final = 1.06603 1.9202e-06 Force max component initial, final = 1.00818 1.68327e-06 Final line search alpha, max atom move = 1 1.68327e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50329 | 0.50329 | 0.50329 | 0.0 | 84.09 Neigh | 0.026334 | 0.026334 | 0.026334 | 0.0 | 4.40 Comm | 0.027346 | 0.027346 | 0.027346 | 0.0 | 4.57 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.01 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.07 Other | | 0.04104 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754980 -410.37218 -410.37218 -308.0577 -46.700931 146.15052 -1023.6227 -410.37218 0 755000 -410.37748 -410.37748 44.789958 27.888102 80.21346 26.268311 -410.37748 0 755100 -410.37801 -410.37801 -2.3813116 -1.5739479 -1.3788711 -4.1911159 -410.37801 0 755200 -410.37802 -410.37802 -1.1653408 -2.2888253 -0.96679771 -0.24039933 -410.37802 0 755300 -410.37802 -410.37802 -1.232289 -2.0960164 -1.1652434 -0.43560711 -410.37802 0 755400 -410.37802 -410.37802 0.1040275 -0.068093594 -0.050458552 0.43063465 -410.37802 0 755500 -410.37802 -410.37802 6.4622486e-05 -0.0001173223 0.00052710711 -0.00021591736 -410.37802 0 755600 -410.37802 -410.37802 -1.5235386e-05 -1.9675602e-05 -1.4116583e-05 -1.1913973e-05 -410.37802 0 755700 -410.37802 -410.37802 -4.9682558e-09 -3.3408627e-09 -1.2294289e-08 7.3038428e-10 -410.37802 0 755717 -410.37802 -410.37802 4.7235546e-09 2.2279424e-08 1.6568916e-08 -2.4677676e-08 -410.37802 0 Loop time of 1.21452 on 1 procs for 737 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.372175547 -410.378020439 -410.378020439 Force two-norm initial, final = 0.936927 3.20948e-11 Force max component initial, final = 0.875807 2.11194e-11 Final line search alpha, max atom move = 1 2.11194e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98466 | 0.98466 | 0.98466 | 0.0 | 81.07 Neigh | 0.057101 | 0.057101 | 0.057101 | 0.0 | 4.70 Comm | 0.037661 | 0.037661 | 0.037661 | 0.0 | 3.10 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.06 Other | | 0.1342 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19746 ave 19746 max 19746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19746 Ave neighs/atom = 170.224 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 : 755717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755717 -410.45723 -410.45723 -238.80049 -114.72874 211.17554 -812.84826 -410.45723 0 755800 -410.46111 -410.46111 7.5496599 21.525016 4.6299829 -3.5060195 -410.46111 0 755900 -410.46113 -410.46113 0.48126253 0.77437828 -0.097431248 0.76684055 -410.46113 0 756000 -410.46114 -410.46114 0.027637547 -0.36418789 0.22262667 0.22447386 -410.46114 0 756100 -410.46114 -410.46114 -0.003355018 0.011799602 -0.0071056865 -0.01475897 -410.46114 0 756200 -410.46114 -410.46114 0.0015762582 0.0015190571 0.0014172212 0.0017924962 -410.46114 0 756300 -410.46114 -410.46114 -5.4555679e-05 -5.5220139e-05 -4.9269737e-05 -5.9177161e-05 -410.46114 0 756400 -410.46114 -410.46114 1.1807881e-06 1.1831397e-06 1.1855491e-06 1.1736756e-06 -410.46114 0 756434 -410.46114 -410.46114 -6.063556e-08 -1.0142489e-07 -1.1350416e-07 3.302237e-08 -410.46114 0 Loop time of 1.2252 on 1 procs for 717 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.457233095 -410.461135236 -410.461135236 Force two-norm initial, final = 0.767426 1.6925e-10 Force max component initial, final = 0.695299 9.70539e-11 Final line search alpha, max atom move = 1 9.70539e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97481 | 0.97481 | 0.97481 | 0.0 | 79.56 Neigh | 0.071541 | 0.071541 | 0.071541 | 0.0 | 5.84 Comm | 0.037192 | 0.037192 | 0.037192 | 0.0 | 3.04 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.06 Other | | 0.1408 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756434 -410.51846 -410.51846 -161.62631 -194.15832 269.20689 -559.9275 -410.51846 0 756500 -410.5204 -410.5204 -3.047927 4.4390683 -4.0593966 -9.5234526 -410.5204 0 756600 -410.52044 -410.52044 -0.59907428 -1.9704941 0.55623481 -0.38296352 -410.52044 0 756700 -410.52044 -410.52044 -0.0013846011 -0.046226933 0.043826593 -0.0017534627 -410.52044 0 756800 -410.52044 -410.52044 -0.00075474676 -0.0032897052 0.0016883704 -0.00066290548 -410.52044 0 756900 -410.52044 -410.52044 6.9221814e-08 1.7353684e-08 1.3974314e-07 5.0568621e-08 -410.52044 0 757000 -410.52044 -410.52044 -8.5640304e-09 -9.425094e-09 3.695722e-09 -1.9962719e-08 -410.52044 0 757011 -410.52044 -410.52044 8.0269864e-08 4.0912524e-08 4.4113279e-08 1.5578379e-07 -410.52044 0 Loop time of 1.2134 on 1 procs for 577 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.518456452 -410.520441776 -410.520441776 Force two-norm initial, final = 0.584995 1.47283e-10 Force max component initial, final = 0.478866 1.33253e-10 Final line search alpha, max atom move = 1 1.33253e-10 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.038 | 1.038 | 1.038 | 0.0 | 85.54 Neigh | 0.027834 | 0.027834 | 0.027834 | 0.0 | 2.29 Comm | 0.019723 | 0.019723 | 0.019723 | 0.0 | 1.63 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.05 Other | | 0.1271 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757011 -410.55218 -410.55218 -82.237351 -271.70063 315.34978 -290.36121 -410.55218 0 757100 -410.55281 -410.55281 -12.976767 -24.063047 -10.504559 -4.362696 -410.55281 0 757200 -410.55281 -410.55281 -0.62445479 -0.85925033 -0.45276382 -0.56135023 -410.55281 0 757293 -410.55281 -410.55281 0.020008323 0.017230508 0.028775196 0.014019266 -410.55281 0 Loop time of 0.711862 on 1 procs for 282 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.552177491 -410.552813494 -410.552813494 Force two-norm initial, final = 0.445185 3.17436e-05 Force max component initial, final = 0.269664 2.45979e-05 Final line search alpha, max atom move = 1 2.45979e-05 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58758 | 0.58758 | 0.58758 | 0.0 | 82.54 Neigh | 0.06996 | 0.06996 | 0.06996 | 0.0 | 9.83 Comm | 0.011157 | 0.011157 | 0.011157 | 0.0 | 1.57 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.04 Other | | 0.04283 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 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 : 757293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757293 -410.55897 -410.55897 -10.125039 -335.11314 345.59101 -40.852991 -410.55897 0 757300 -410.55909 -410.55909 -1.1131815 8.710172 3.1410225 -15.190739 -410.55909 0 757400 -410.55909 -410.55909 -0.35565702 -0.92846915 -1.9689814 1.8304795 -410.55909 0 757500 -410.55909 -410.55909 0.71751465 -0.63402789 0.79735187 1.98922 -410.55909 0 757600 -410.5591 -410.5591 0.23665296 -0.10402854 0.92784661 -0.11385918 -410.5591 0 757700 -410.5591 -410.5591 0.053737215 0.032262418 0.065005567 0.063943661 -410.5591 0 757800 -410.5591 -410.5591 -6.4380688e-06 6.4360041e-05 0.00015195748 -0.00023563172 -410.5591 0 757900 -410.5591 -410.5591 -2.084602e-07 -2.0431888e-07 -2.0578211e-07 -2.1527962e-07 -410.5591 0 758000 -410.5591 -410.5591 -6.1126854e-10 1.5601799e-08 1.9360436e-08 -3.679604e-08 -410.5591 0 758053 -410.5591 -410.5591 1.8108076e-09 3.8425307e-09 3.6705489e-09 -2.0806567e-09 -410.5591 0 Loop time of 1.05512 on 1 procs for 760 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.558974704 -410.559095117 -410.559095117 Force two-norm initial, final = 0.413936 8.5978e-12 Force max component initial, final = 0.295506 3.28655e-12 Final line search alpha, max atom move = 1 3.28655e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94913 | 0.94913 | 0.94913 | 0.0 | 89.95 Neigh | 0.007601 | 0.007601 | 0.007601 | 0.0 | 0.72 Comm | 0.023156 | 0.023156 | 0.023156 | 0.0 | 2.19 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.08 Other | | 0.07427 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 758053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758053 -410.54331 -410.54331 44.771368 -376.57422 355.86478 155.02355 -410.54331 0 758100 -410.54356 -410.54356 7.5457929 5.0086247 12.643051 4.9857025 -410.54356 0 758200 -410.54356 -410.54356 -0.064113692 -0.26963 -0.16412573 0.24141465 -410.54356 0 758300 -410.54356 -410.54356 -0.019447914 -0.15810439 0.03366719 0.066093454 -410.54356 0 758400 -410.54356 -410.54356 -0.016871571 0.033724329 0.0099899103 -0.09432895 -410.54356 0 758435 -410.54356 -410.54356 0.0016253816 -0.019242297 -0.015890757 0.040009199 -410.54356 0 Loop time of 0.457745 on 1 procs for 382 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 = -410.543314698 -410.543562933 -410.543562933 Force two-norm initial, final = 0.465335 4.05168e-05 Force max component initial, final = 0.321996 3.42089e-05 Final line search alpha, max atom move = 1 3.42089e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39471 | 0.39471 | 0.39471 | 0.0 | 86.23 Neigh | 0.0043867 | 0.0043867 | 0.0043867 | 0.0 | 0.96 Comm | 0.012318 | 0.012318 | 0.012318 | 0.0 | 2.69 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.09 Other | | 0.04584 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 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 : 758435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758435 -410.51184 -410.51184 80.820325 -388.71795 345.35212 285.82681 -410.51184 0 758500 -410.51244 -410.51244 -3.0983139 -4.0685757 -5.2632965 0.036930407 -410.51244 0 758600 -410.51244 -410.51244 -1.5731738 -2.0438076 -1.5768301 -1.0988836 -410.51244 0 758700 -410.51244 -410.51244 -0.64620437 -0.84959923 -0.4106269 -0.67838698 -410.51244 0 758800 -410.51244 -410.51244 0.18601387 0.69064577 0.84487224 -0.97747641 -410.51244 0 758900 -410.51244 -410.51244 0.0011710899 1.0467585e-05 0.0055841668 -0.0020813647 -410.51244 0 759000 -410.51244 -410.51244 5.3188143e-06 -7.4356157e-06 1.9080545e-05 4.3115136e-06 -410.51244 0 759100 -410.51244 -410.51244 2.485393e-07 -3.0738755e-06 2.6127503e-06 1.2067431e-06 -410.51244 0 759200 -410.51244 -410.51244 -9.5409189e-08 2.2505665e-07 -4.9421169e-07 -1.7072529e-08 -410.51244 0 759245 -410.51244 -410.51244 -1.2564626e-09 -1.8523604e-09 -7.3671497e-10 -1.1803124e-09 -410.51244 0 Loop time of 1.21034 on 1 procs for 810 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.511844751 -410.512444856 -410.512444856 Force two-norm initial, final = 0.516403 3.00331e-12 Force max component initial, final = 0.33239 1.58457e-12 Final line search alpha, max atom move = 1 1.58457e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0375 | 1.0375 | 1.0375 | 0.0 | 85.72 Neigh | 0.0091808 | 0.0091808 | 0.0091808 | 0.0 | 0.76 Comm | 0.03819 | 0.03819 | 0.03819 | 0.0 | 3.16 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.07 Other | | 0.1245 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759245 -410.47164 -410.47164 105.20064 -361.99879 316.65377 360.94693 -410.47164 0 759300 -410.47249 -410.47249 -12.226659 -4.925977 -11.532938 -20.221061 -410.47249 0 759400 -410.4725 -410.4725 -3.9469221 -5.1369469 -5.7125939 -0.99122544 -410.4725 0 759500 -410.4725 -410.4725 -3.9714911 -1.5152488 -6.6435164 -3.7557082 -410.4725 0 759600 -410.4725 -410.4725 -0.70678318 -0.83937668 -0.84661796 -0.43435489 -410.4725 0 759700 -410.47251 -410.47251 0.20242212 0.17521951 0.17596633 0.25608054 -410.47251 0 759800 -410.47251 -410.47251 0.040380485 0.076770696 0.03829979 0.00607097 -410.47251 0 759900 -410.47251 -410.47251 0.009726339 -0.0043751396 0.013581404 0.019972753 -410.47251 0 760000 -410.47251 -410.47251 -6.659773e-06 5.1656859e-05 3.5413697e-06 -7.5177547e-05 -410.47251 0 760100 -410.47251 -410.47251 6.9349884e-09 5.4388703e-08 2.2238703e-08 -5.582244e-08 -410.47251 0 760116 -410.47251 -410.47251 -1.5840305e-09 1.8453315e-08 8.9345844e-09 -3.2139991e-08 -410.47251 0 Loop time of 1.10889 on 1 procs for 871 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.471637691 -410.472505063 -410.472505063 Force two-norm initial, final = 0.528224 3.64638e-11 Force max component initial, final = 0.30956 2.74815e-11 Final line search alpha, max atom move = 1 2.74815e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96396 | 0.96396 | 0.96396 | 0.0 | 86.93 Neigh | 0.01021 | 0.01021 | 0.01021 | 0.0 | 0.92 Comm | 0.024727 | 0.024727 | 0.024727 | 0.0 | 2.23 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.08 Other | | 0.1089 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19754 ave 19754 max 19754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19754 Ave neighs/atom = 170.293 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 : 760116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760116 -410.4291 -410.4291 129.43731 -281.30827 274.92448 394.69571 -410.4291 0 760200 -410.43004 -410.43004 -11.063296 -21.874985 -9.0089993 -2.3059025 -410.43004 0 760300 -410.43005 -410.43005 0.25972601 0.80119889 -0.42847512 0.40645425 -410.43005 0 760400 -410.43005 -410.43005 0.79937345 0.85656543 -0.70808098 2.2496359 -410.43005 0 760500 -410.43005 -410.43005 -0.099984791 -0.087920396 -0.087445919 -0.12458806 -410.43005 0 760600 -410.43005 -410.43005 -6.5186994e-06 -0.00015056459 -3.4933907e-05 0.0001659424 -410.43005 0 760700 -410.43005 -410.43005 -2.892077e-07 -5.4372361e-06 -7.4846316e-07 5.3180761e-06 -410.43005 0 760800 -410.43005 -410.43005 4.5817606e-08 6.0941512e-08 3.0056955e-08 4.6454351e-08 -410.43005 0 760863 -410.43005 -410.43005 -5.8536152e-10 -2.3115255e-09 2.1814749e-09 -1.626034e-09 -410.43005 0 Loop time of 1.22402 on 1 procs for 747 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.429100833 -410.430046949 -410.430046949 Force two-norm initial, final = 0.49344 4.15279e-12 Force max component initial, final = 0.337546 1.97748e-12 Final line search alpha, max atom move = 1 1.97748e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0188 | 1.0188 | 1.0188 | 0.0 | 83.23 Neigh | 0.040475 | 0.040475 | 0.040475 | 0.0 | 3.31 Comm | 0.039395 | 0.039395 | 0.039395 | 0.0 | 3.22 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.06 Other | | 0.1245 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19746 ave 19746 max 19746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19746 Ave neighs/atom = 170.224 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 : 760863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760863 -410.38934 -410.38934 156.57583 -149.75762 225.60974 393.87537 -410.38934 0 760900 -410.39016 -410.39016 18.576763 48.844431 -20.06706 26.952918 -410.39016 0 761000 -410.3902 -410.3902 0.16958617 1.8213802 -1.8417475 0.52912584 -410.3902 0 761100 -410.3902 -410.3902 1.7711907 0.91524298 2.8688164 1.5295126 -410.3902 0 761200 -410.3902 -410.3902 0.0010819091 -0.0027789146 0.0043649454 0.0016596964 -410.3902 0 761300 -410.3902 -410.3902 -3.1319288e-07 -7.4498658e-06 7.5556808e-06 -1.0453937e-06 -410.3902 0 761400 -410.3902 -410.3902 6.7229385e-08 6.3324396e-08 3.1588719e-08 1.0677504e-07 -410.3902 0 761417 -410.3902 -410.3902 3.0853476e-09 -5.2706529e-08 -1.0228701e-08 7.2191273e-08 -410.3902 0 Loop time of 0.832197 on 1 procs for 554 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.389343435 -410.39019686 -410.39019686 Force two-norm initial, final = 0.426486 7.87047e-11 Force max component initial, final = 0.336876 6.17406e-11 Final line search alpha, max atom move = 1 6.17406e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68481 | 0.68481 | 0.68481 | 0.0 | 82.29 Neigh | 0.045951 | 0.045951 | 0.045951 | 0.0 | 5.52 Comm | 0.025136 | 0.025136 | 0.025136 | 0.0 | 3.02 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.06 Other | | 0.07567 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761417 -410.35612 -410.35612 172.49711 -10.717184 171.17631 357.0322 -410.35612 0 761500 -410.35675 -410.35675 6.4820657 5.1846977 11.20496 3.0565389 -410.35675 0 761600 -410.35675 -410.35675 0.0068493812 0.05292222 0.024021543 -0.05639562 -410.35675 0 761700 -410.35675 -410.35675 0.0047751942 0.0065146685 0.0019856598 0.0058252542 -410.35675 0 761800 -410.35675 -410.35675 -5.3612707e-06 -1.8075092e-05 -6.8911542e-06 8.8824338e-06 -410.35675 0 761886 -410.35675 -410.35675 -5.0542273e-09 -4.6878443e-09 -5.7264531e-09 -4.7483846e-09 -410.35675 0 Loop time of 0.533897 on 1 procs for 469 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.356116571 -410.356753653 -410.356753653 Force two-norm initial, final = 0.35424 8.51441e-12 Force max component initial, final = 0.3054 4.89886e-12 Final line search alpha, max atom move = 1 4.89886e-12 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45902 | 0.45902 | 0.45902 | 0.0 | 85.98 Neigh | 0.015917 | 0.015917 | 0.015917 | 0.0 | 2.98 Comm | 0.014698 | 0.014698 | 0.014698 | 0.0 | 2.75 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.01 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.08 Other | | 0.04374 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 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 : 761886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761886 -410.3322 -410.3322 154.76796 73.834356 110.86844 279.60107 -410.3322 0 761900 -410.3325 -410.3325 52.346797 34.651452 35.834087 86.554852 -410.3325 0 762000 -410.33255 -410.33255 -0.75578282 0.17547786 -1.4506204 -0.99220592 -410.33255 0 762100 -410.33255 -410.33255 -0.47585503 -0.39075972 -1.2529047 0.21609934 -410.33255 0 762200 -410.33255 -410.33255 -0.17884032 -0.36733094 -0.27824783 0.10905781 -410.33255 0 762300 -410.33255 -410.33255 0.0043447058 -0.0018099177 0.017408131 -0.0025640962 -410.33255 0 762400 -410.33255 -410.33255 -4.2204977e-05 -7.6839554e-05 -4.4137457e-05 -5.63792e-06 -410.33255 0 762500 -410.33255 -410.33255 1.7091521e-08 7.9754199e-08 -1.3678631e-07 1.0830667e-07 -410.33255 0 762506 -410.33255 -410.33255 -3.6725502e-09 -1.3193405e-08 -1.5448444e-09 3.7205993e-09 -410.33255 0 Loop time of 0.737101 on 1 procs for 620 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.332196761 -410.33254931 -410.33254931 Force two-norm initial, final = 0.275179 2.23127e-11 Force max component initial, final = 0.239198 1.12879e-11 Final line search alpha, max atom move = 1 1.12879e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62511 | 0.62511 | 0.62511 | 0.0 | 84.81 Neigh | 0.018782 | 0.018782 | 0.018782 | 0.0 | 2.55 Comm | 0.032959 | 0.032959 | 0.032959 | 0.0 | 4.47 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.09 Other | | 0.05945 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762506 -410.31957 -410.31957 92.564877 69.440696 43.5172 164.73674 -410.31957 0 762600 -410.31967 -410.31967 -1.3871497 0.15105726 -3.4755981 -0.83690814 -410.31967 0 762700 -410.31967 -410.31967 -1.0891213 0.98871827 -3.3774411 -0.87864113 -410.31967 0 762800 -410.31967 -410.31967 -0.36118883 -0.48972339 -0.61156357 0.017720483 -410.31967 0 762900 -410.31967 -410.31967 -0.068362869 -0.16355148 -0.037971542 -0.0035655852 -410.31967 0 763000 -410.31967 -410.31967 -0.00018052784 -0.0036032317 -0.00083761997 0.0038992681 -410.31967 0 763100 -410.31967 -410.31967 -1.7912173e-05 -2.4080834e-05 -1.4405157e-05 -1.5250529e-05 -410.31967 0 763200 -410.31967 -410.31967 -6.8308949e-08 1.6049065e-06 -1.128822e-06 -6.810113e-07 -410.31967 0 763271 -410.31967 -410.31967 -9.7218841e-09 -2.6854115e-09 -2.0027484e-08 -6.4527572e-09 -410.31967 0 Loop time of 0.775571 on 1 procs for 765 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 = -410.319568804 -410.319669036 -410.319669036 Force two-norm initial, final = 0.161566 3.98963e-11 Force max component initial, final = 0.140948 1.71371e-11 Final line search alpha, max atom move = 1 1.71371e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67522 | 0.67522 | 0.67522 | 0.0 | 87.06 Neigh | 0.010931 | 0.010931 | 0.010931 | 0.0 | 1.41 Comm | 0.021701 | 0.021701 | 0.021701 | 0.0 | 2.80 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.10 Other | | 0.06685 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 763271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763271 -410.31893 -410.31893 1.7043696 5.8478799 -27.671322 26.936551 -410.31893 0 763300 -410.31895 -410.31895 1.8762913 2.7432891 -2.067429 4.9530138 -410.31895 0 763400 -410.31895 -410.31895 0.13282439 0.32487021 0.039698544 0.033904415 -410.31895 0 763474 -410.31895 -410.31895 0.061625857 0.094981068 0.043187253 0.04670925 -410.31895 0 Loop time of 0.417882 on 1 procs for 203 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.318932423 -410.318946571 -410.318946571 Force two-norm initial, final = 0.0375349 0.00010133 Force max component initial, final = 0.0236771 8.12708e-05 Final line search alpha, max atom move = 1 8.12708e-05 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31467 | 0.31467 | 0.31467 | 0.0 | 75.30 Neigh | 0.012081 | 0.012081 | 0.012081 | 0.0 | 2.89 Comm | 0.022101 | 0.022101 | 0.022101 | 0.0 | 5.29 Output | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.01 Modify | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.05 Other | | 0.06879 | | | 16.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763474 -410.32936 -410.32936 -83.316352 -39.773276 -95.343431 -114.83235 -410.32936 0 763500 -410.3295 -410.3295 2.7840121 5.7518761 2.7304908 -0.13033059 -410.3295 0 763600 -410.32951 -410.32951 -0.59246879 1.8860539 0.4553031 -4.1187633 -410.32951 0 763700 -410.32951 -410.32951 1.7288306 0.53625306 2.7073538 1.942885 -410.32951 0 763800 -410.32951 -410.32951 -0.26090494 0.17934082 -1.1771919 0.21513627 -410.32951 0 763900 -410.32951 -410.32951 -0.010291952 0.0057036429 -0.0050205367 -0.031558962 -410.32951 0 764000 -410.32951 -410.32951 -7.6409557e-05 -8.2589588e-05 -8.1985173e-05 -6.465391e-05 -410.32951 0 764100 -410.32951 -410.32951 -2.1181805e-05 -3.8694058e-05 -7.7262926e-07 -2.4078727e-05 -410.32951 0 764200 -410.32951 -410.32951 -1.553048e-07 1.5986458e-07 -4.0257091e-07 -2.2320806e-07 -410.32951 0 764250 -410.32951 -410.32951 -6.6073567e-09 -1.2740823e-08 2.4432184e-09 -9.5244651e-09 -410.32951 0 Loop time of 1.16271 on 1 procs for 776 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.3293632 -410.329510251 -410.329510251 Force two-norm initial, final = 0.142746 1.78257e-11 Force max component initial, final = 0.098257 1.09012e-11 Final line search alpha, max atom move = 1 1.09012e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0018 | 1.0018 | 1.0018 | 0.0 | 86.16 Neigh | 0.021931 | 0.021931 | 0.021931 | 0.0 | 1.89 Comm | 0.037718 | 0.037718 | 0.037718 | 0.0 | 3.24 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.07 Other | | 0.1003 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764250 -410.34905 -410.34905 -138.67076 -12.311955 -155.5236 -248.17673 -410.34905 0 764300 -410.34948 -410.34948 0.33706309 -0.080506701 -1.1230452 2.2147412 -410.34948 0 764400 -410.34949 -410.34949 -1.7129176 -2.1992656 -2.7593222 -0.18016503 -410.34949 0 764500 -410.34949 -410.34949 0.17999641 0.081774502 0.071464833 0.38674989 -410.34949 0 764600 -410.34949 -410.34949 0.0090997363 -0.020118698 0.011729904 0.035688003 -410.34949 0 764700 -410.34949 -410.34949 -0.0039490251 -0.0049633242 -0.0030594847 -0.0038242664 -410.34949 0 764800 -410.34949 -410.34949 -1.8018758e-05 -1.677453e-05 -2.2975216e-05 -1.4306528e-05 -410.34949 0 764900 -410.34949 -410.34949 -2.6405649e-09 -5.0561344e-09 4.0092814e-09 -6.8748417e-09 -410.34949 0 764908 -410.34949 -410.34949 1.0858463e-08 1.3976617e-08 1.4042194e-08 4.5565782e-09 -410.34949 0 Loop time of 0.768081 on 1 procs for 658 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 = -410.349053941 -410.349489669 -410.349489669 Force two-norm initial, final = 0.265448 2.22491e-11 Force max component initial, final = 0.21234 1.20135e-11 Final line search alpha, max atom move = 1 1.20135e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66055 | 0.66055 | 0.66055 | 0.0 | 86.00 Neigh | 0.015777 | 0.015777 | 0.015777 | 0.0 | 2.05 Comm | 0.021756 | 0.021756 | 0.021756 | 0.0 | 2.83 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.09 Other | | 0.06915 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764908 -410.37618 -410.37618 -166.86161 75.9772 -209.88202 -366.68002 -410.37618 0 765000 -410.37695 -410.37695 9.5167145 4.7583119 21.438173 2.3536581 -410.37695 0 765100 -410.37697 -410.37697 -0.052367404 -0.012406263 -2.3556211 2.2109252 -410.37697 0 765200 -410.37697 -410.37697 -0.16716452 -1.5256286 0.40738364 0.61675137 -410.37697 0 765300 -410.37697 -410.37697 -0.14051752 -0.088346141 0.01773328 -0.35093971 -410.37697 0 765400 -410.37697 -410.37697 -0.030133029 -0.03271178 -0.024604855 -0.033082452 -410.37697 0 765500 -410.37697 -410.37697 0.016935426 0.0078038043 0.019117221 0.023885253 -410.37697 0 765600 -410.37697 -410.37697 -0.001182449 0.012771105 -0.00779758 -0.0085208719 -410.37697 0 765700 -410.37697 -410.37697 -6.7249575e-06 1.7848343e-05 1.4659306e-05 -5.2682522e-05 -410.37697 0 765800 -410.37697 -410.37697 3.4975184e-08 -5.7619713e-09 1.2719441e-07 -1.6506892e-08 -410.37697 0 765809 -410.37697 -410.37697 -1.5421305e-08 -2.2220836e-08 -9.0972602e-10 -2.3133353e-08 -410.37697 0 Loop time of 1.62233 on 1 procs for 901 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.376176055 -410.376970582 -410.376970582 Force two-norm initial, final = 0.383684 2.9398e-11 Force max component initial, final = 0.313697 1.97914e-11 Final line search alpha, max atom move = 1 1.97914e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3163 | 1.3163 | 1.3163 | 0.0 | 81.13 Neigh | 0.10438 | 0.10438 | 0.10438 | 0.0 | 6.43 Comm | 0.062016 | 0.062016 | 0.062016 | 0.0 | 3.82 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.06 Other | | 0.1385 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 765809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765809 -410.40868 -410.40868 -178.93226 178.16228 -260.70052 -454.25854 -410.40868 0 765900 -410.40978 -410.40978 -1.6788901 -0.23771196 -2.2263057 -2.5726528 -410.40978 0 766000 -410.40979 -410.40979 -1.2803258 0.31701169 -0.06105356 -4.0969354 -410.40979 0 766100 -410.40979 -410.40979 -1.0304004 -0.053798317 -2.7950816 -0.24232128 -410.40979 0 766200 -410.40979 -410.40979 -0.1282915 -0.94243493 0.057627159 0.49993326 -410.40979 0 766300 -410.40979 -410.40979 -0.00092760256 -0.0010263721 -0.00095250619 -0.00080392934 -410.40979 0 766400 -410.40979 -410.40979 -7.7451289e-06 1.0553748e-05 -1.7320561e-05 -1.6468573e-05 -410.40979 0 766500 -410.40979 -410.40979 -3.540609e-07 -1.1554843e-06 1.526768e-06 -1.4334663e-06 -410.40979 0 766600 -410.40979 -410.40979 3.0243411e-08 -6.4609633e-08 2.6350008e-07 -1.0816021e-07 -410.40979 0 766640 -410.40979 -410.40979 1.4727933e-08 -1.7284243e-09 1.6099721e-08 2.9812504e-08 -410.40979 0 Loop time of 0.968597 on 1 procs for 831 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.408677219 -410.409791192 -410.409791192 Force two-norm initial, final = 0.489578 2.93311e-11 Force max component initial, final = 0.388568 2.55034e-11 Final line search alpha, max atom move = 1 2.55034e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82934 | 0.82934 | 0.82934 | 0.0 | 85.62 Neigh | 0.026753 | 0.026753 | 0.026753 | 0.0 | 2.76 Comm | 0.039529 | 0.039529 | 0.039529 | 0.0 | 4.08 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.08 Other | | 0.072 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 766640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766640 -410.44324 -410.44324 -175.86083 260.44902 -306.49268 -481.53882 -410.44324 0 766700 -410.44442 -410.44442 39.196725 55.037186 7.6790264 54.873964 -410.44442 0 766800 -410.44445 -410.44445 0.54651264 0.55075478 3.9956611 -2.9068779 -410.44445 0 766900 -410.44445 -410.44445 0.31226615 -2.0571777 1.7344435 1.2595327 -410.44445 0 767000 -410.44445 -410.44445 -1.8319464 -1.5850886 -2.0627442 -1.8480064 -410.44445 0 767100 -410.44445 -410.44445 -0.0098664679 -0.011179282 -0.0055844133 -0.012835708 -410.44445 0 767200 -410.44445 -410.44445 0.00025172175 -0.0014715034 0.00095957923 0.0012670894 -410.44445 0 767300 -410.44445 -410.44445 -5.0623179e-05 8.588399e-05 -0.00015072445 -8.7029078e-05 -410.44445 0 767400 -410.44445 -410.44445 -3.0265912e-07 1.1968035e-06 2.8161988e-08 -2.1329428e-06 -410.44445 0 767434 -410.44445 -410.44445 -1.2546987e-10 -2.8384746e-08 -5.0041889e-11 2.8058379e-08 -410.44445 0 Loop time of 1.01427 on 1 procs for 794 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.443235904 -410.44445164 -410.44445164 Force two-norm initial, final = 0.551385 3.72162e-11 Force max component initial, final = 0.41184 2.42662e-11 Final line search alpha, max atom move = 1 2.42662e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86998 | 0.86998 | 0.86998 | 0.0 | 85.77 Neigh | 0.032087 | 0.032087 | 0.032087 | 0.0 | 3.16 Comm | 0.023661 | 0.023661 | 0.023661 | 0.0 | 2.33 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.08 Other | | 0.08758 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 767434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767434 -410.47437 -410.47437 -148.09897 317.94352 -342.01391 -420.22653 -410.47437 0 767500 -410.4753 -410.4753 -2.5837834 -5.7581865 9.8081299 -11.801293 -410.4753 0 767600 -410.47533 -410.47533 -1.7881369 -1.4508112 -3.8554027 -0.058196831 -410.47533 0 767700 -410.47533 -410.47533 -0.046220457 -0.060035554 -0.18017293 0.10154711 -410.47533 0 767800 -410.47533 -410.47533 0.0064527572 0.0056835873 0.0055653223 0.0081093618 -410.47533 0 767900 -410.47533 -410.47533 7.4223133e-06 1.2224047e-05 2.6306428e-06 7.4122502e-06 -410.47533 0 768000 -410.47533 -410.47533 -1.136078e-08 -4.7573985e-09 -1.5598659e-08 -1.3726282e-08 -410.47533 0 768011 -410.47533 -410.47533 2.0135191e-09 -3.7860212e-09 1.8599196e-09 7.9666589e-09 -410.47533 0 Loop time of 0.621118 on 1 procs for 577 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.474371509 -410.475329633 -410.475329633 Force two-norm initial, final = 0.548285 1.0455e-11 Force max component initial, final = 0.359347 6.81323e-12 Final line search alpha, max atom move = 1 6.81323e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51815 | 0.51815 | 0.51815 | 0.0 | 83.42 Neigh | 0.028465 | 0.028465 | 0.028465 | 0.0 | 4.58 Comm | 0.018961 | 0.018961 | 0.018961 | 0.0 | 3.05 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.10 Other | | 0.05482 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 768011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768011 -410.49465 -410.49465 -87.584004 356.29172 -361.08189 -257.96185 -410.49465 0 768100 -410.4951 -410.4951 -1.327909 0.81686248 -2.5637926 -2.236797 -410.4951 0 768200 -410.4951 -410.4951 -0.56491725 -0.47584577 -0.7369369 -0.48196907 -410.4951 0 768300 -410.4951 -410.4951 -0.06942345 -0.031416943 -0.068502121 -0.10835128 -410.4951 0 768400 -410.4951 -410.4951 -0.0045622042 0.00049264212 -0.0058842856 -0.0082949691 -410.4951 0 768500 -410.4951 -410.4951 -1.9648709e-06 -4.0442257e-05 -8.4530688e-05 0.00011907833 -410.4951 0 768600 -410.4951 -410.4951 -9.7703547e-09 -3.9372849e-07 -9.5784851e-08 4.6020228e-07 -410.4951 0 768680 -410.4951 -410.4951 9.1629566e-09 1.124532e-08 1.3594124e-08 2.6494256e-09 -410.4951 0 Loop time of 0.948826 on 1 procs for 669 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.494649615 -410.495099129 -410.495099129 Force two-norm initial, final = 0.491591 1.90058e-11 Force max component initial, final = 0.308731 1.16254e-11 Final line search alpha, max atom move = 1 1.16254e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76997 | 0.76997 | 0.76997 | 0.0 | 81.15 Neigh | 0.014676 | 0.014676 | 0.014676 | 0.0 | 1.55 Comm | 0.052333 | 0.052333 | 0.052333 | 0.0 | 5.52 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.024614 | 0.024614 | 0.024614 | 0.0 | 2.59 Other | | 0.08712 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768680 -410.49617 -410.49617 2.620275 369.24891 -359.03246 -2.3556214 -410.49617 0 768700 -410.49629 -410.49629 -0.98519597 3.5243369 -0.70295412 -5.7769707 -410.49629 0 768800 -410.4963 -410.4963 -1.5622176 -2.111117 -2.4629755 -0.11256016 -410.4963 0 768900 -410.4963 -410.4963 -0.11563316 0.13209136 -0.045743166 -0.43324767 -410.4963 0 769000 -410.4963 -410.4963 0.19060639 0.13250114 0.31809772 0.1212203 -410.4963 0 769100 -410.4963 -410.4963 -0.0040053086 -0.0097797043 0.023548112 -0.025784333 -410.4963 0 769200 -410.4963 -410.4963 -0.00045389702 -0.0032652702 -0.0033923865 0.0052959656 -410.4963 0 769300 -410.4963 -410.4963 -3.5618103e-05 9.2398653e-05 8.6800083e-05 -0.00028605304 -410.4963 0 769400 -410.4963 -410.4963 7.1785325e-08 -1.6044678e-06 1.8711527e-06 -5.1328892e-08 -410.4963 0 769486 -410.4963 -410.4963 -1.0171271e-09 1.2663647e-09 7.7320474e-09 -1.2049794e-08 -410.4963 0 Loop time of 0.969242 on 1 procs for 806 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.496165119 -410.496300988 -410.496300988 Force two-norm initial, final = 0.440917 2.93967e-11 Force max component initial, final = 0.31569 1.03021e-11 Final line search alpha, max atom move = 1 1.03021e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83169 | 0.83169 | 0.83169 | 0.0 | 85.81 Neigh | 0.001611 | 0.001611 | 0.001611 | 0.0 | 0.17 Comm | 0.021442 | 0.021442 | 0.021442 | 0.0 | 2.21 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.07 Other | | 0.1136 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769486 -410.47295 -410.47295 112.3327 350.03967 -333.87142 320.82984 -410.47295 0 769500 -410.47346 -410.47346 132.54613 125.55139 137.93019 134.15682 -410.47346 0 769600 -410.47356 -410.47356 -1.6132627 1.6248378 -1.613275 -4.8513508 -410.47356 0 769700 -410.47356 -410.47356 1.1419726 5.632149 3.4236766 -5.6299078 -410.47356 0 769800 -410.47356 -410.47356 -0.15859206 -0.61432361 0.83304206 -0.69449463 -410.47356 0 769900 -410.47356 -410.47356 -0.078229167 -0.13393552 -0.0479736 -0.052778383 -410.47356 0 770000 -410.47356 -410.47356 -1.9489952e-05 2.7884087e-05 5.4777264e-05 -0.00014113121 -410.47356 0 770100 -410.47356 -410.47356 -1.0241821e-05 -1.6201935e-05 -1.1151324e-05 -3.3722036e-06 -410.47356 0 770200 -410.47356 -410.47356 -5.6490967e-09 6.8809051e-08 -2.0580569e-08 -6.5175771e-08 -410.47356 0 770250 -410.47356 -410.47356 6.5623926e-09 1.2075753e-08 -5.9353309e-09 1.3546756e-08 -410.47356 0 Loop time of 0.978044 on 1 procs for 764 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.472951079 -410.473564993 -410.473564993 Force two-norm initial, final = 0.503962 2.23716e-11 Force max component initial, final = 0.299268 1.15809e-11 Final line search alpha, max atom move = 1 1.15809e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81624 | 0.81624 | 0.81624 | 0.0 | 83.46 Neigh | 0.030213 | 0.030213 | 0.030213 | 0.0 | 3.09 Comm | 0.022529 | 0.022529 | 0.022529 | 0.0 | 2.30 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.07 Other | | 0.1082 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 770250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770250 -410.42336 -410.42336 224.50605 297.7592 -288.1179 663.87685 -410.42336 0 770300 -410.42545 -410.42545 19.574166 -4.4652619 57.293748 5.894013 -410.42545 0 770400 -410.42554 -410.42554 3.5298623 0.14246599 6.2580922 4.1890288 -410.42554 0 770500 -410.42554 -410.42554 -0.38981206 1.0080112 -0.40080678 -1.7766406 -410.42554 0 770600 -410.42554 -410.42554 -0.011308414 0.26243315 -0.14545394 -0.15090445 -410.42554 0 770700 -410.42554 -410.42554 0.00038320603 -0.05569775 -0.008557569 0.065404937 -410.42554 0 770800 -410.42554 -410.42554 7.7575738e-06 5.8707484e-05 -7.3670724e-05 3.8235961e-05 -410.42554 0 770900 -410.42554 -410.42554 6.8198284e-09 -3.8216609e-06 7.2929871e-07 3.1128217e-06 -410.42554 0 Loop time of 0.775533 on 1 procs for 650 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.423356068 -410.4255371 -410.4255371 Force two-norm initial, final = 0.692756 4.88546e-09 Force max component initial, final = 0.567636 3.26789e-09 Final line search alpha, max atom move = 1 3.26789e-09 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6623 | 0.6623 | 0.6623 | 0.0 | 85.40 Neigh | 0.019947 | 0.019947 | 0.019947 | 0.0 | 2.57 Comm | 0.019521 | 0.019521 | 0.019521 | 0.0 | 2.52 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.08 Other | | 0.07302 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770900 -410.35073 -410.35073 317.06385 217.46922 -228.23895 961.96127 -410.35073 0 771000 -410.35512 -410.35512 -0.82938106 -2.0825069 0.027647511 -0.43328377 -410.35512 0 771100 -410.35514 -410.35514 4.4079478 1.4467539 4.0690706 7.708019 -410.35514 0 771176 -410.35514 -410.35514 0.065339427 0.16495625 -0.02115105 0.052213078 -410.35514 0 Loop time of 0.628499 on 1 procs for 276 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.350727498 -410.355136156 -410.355136156 Force two-norm initial, final = 0.905239 0.000160021 Force max component initial, final = 0.82266 0.000141108 Final line search alpha, max atom move = 1 0.000141108 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50637 | 0.50637 | 0.50637 | 0.0 | 80.57 Neigh | 0.055215 | 0.055215 | 0.055215 | 0.0 | 8.79 Comm | 0.022509 | 0.022509 | 0.022509 | 0.0 | 3.58 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.05 Other | | 0.04405 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 771176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771176 -410.26145 -410.26145 373.51456 119.69125 -163.49026 1164.3427 -410.26145 0 771200 -410.26741 -410.26741 87.385539 -24.803923 289.61708 -2.6565401 -410.26741 0 771300 -410.26785 -410.26785 -1.6786077 0.24276345 -4.0259721 -1.2526144 -410.26785 0 771400 -410.26785 -410.26785 0.58862186 -1.1016586 2.7005932 0.16693103 -410.26785 0 771500 -410.26785 -410.26785 0.25979534 0.38521874 0.25713299 0.13703429 -410.26785 0 771600 -410.26785 -410.26785 -0.0020393576 -0.0021713096 -0.0022285048 -0.0017182585 -410.26785 0 771700 -410.26785 -410.26785 -8.2364628e-08 1.0100574e-06 -1.7085362e-06 4.5138487e-07 -410.26785 0 771783 -410.26785 -410.26785 5.5915523e-08 1.0365574e-07 2.791868e-08 3.6172146e-08 -410.26785 0 Loop time of 1.18804 on 1 procs for 607 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.26145274 -410.267853307 -410.267853307 Force two-norm initial, final = 1.0633 1.06718e-10 Force max component initial, final = 0.995991 8.87057e-11 Final line search alpha, max atom move = 1 8.87057e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95888 | 0.95888 | 0.95888 | 0.0 | 80.71 Neigh | 0.061374 | 0.061374 | 0.061374 | 0.0 | 5.17 Comm | 0.034017 | 0.034017 | 0.034017 | 0.0 | 2.86 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.06 Other | | 0.1329 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771783 -410.16222 -410.16222 399.57535 25.000772 -100.80493 1274.5302 -410.16222 0 771800 -410.16909 -410.16909 63.743954 -103.94113 -84.810348 379.98333 -410.16909 0 771900 -410.16986 -410.16986 -1.6892988 5.5354368 -5.7855508 -4.8177824 -410.16986 0 772000 -410.16987 -410.16987 0.19505711 0.075306277 -0.93117691 1.441042 -410.16987 0 772100 -410.16987 -410.16987 0.63166481 0.90695252 1.1511641 -0.16312217 -410.16987 0 772200 -410.16987 -410.16987 0.1063659 0.42940125 0.12826968 -0.23857322 -410.16987 0 772300 -410.16987 -410.16987 0.0090573421 0.005065851 0.027469792 -0.0053636162 -410.16987 0 772400 -410.16987 -410.16987 0.00051936469 0.00074026076 0.0004549955 0.0003628378 -410.16987 0 772500 -410.16987 -410.16987 -1.8548917e-06 -1.9473609e-06 -1.8277029e-06 -1.7896112e-06 -410.16987 0 772587 -410.16987 -410.16987 -1.3652614e-09 -6.4381028e-09 1.5718925e-08 -1.3376607e-08 -410.16987 0 Loop time of 1.45343 on 1 procs for 804 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.162223522 -410.16986943 -410.16986943 Force two-norm initial, final = 1.15498 1.8977e-11 Force max component initial, final = 1.09057 1.3455e-11 Final line search alpha, max atom move = 1 1.3455e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2004 | 1.2004 | 1.2004 | 0.0 | 82.59 Neigh | 0.025792 | 0.025792 | 0.025792 | 0.0 | 1.77 Comm | 0.041878 | 0.041878 | 0.041878 | 0.0 | 2.88 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.05 Other | | 0.1844 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 772587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772587 -410.05924 -410.05924 417.12251 -39.838595 -43.567408 1334.7735 -410.05924 0 772600 -410.06627 -410.06627 69.952714 342.27118 -318.07246 185.65942 -410.06627 0 772700 -410.06746 -410.06746 -3.2753025 -1.0632197 3.1218984 -11.884586 -410.06746 0 772800 -410.06747 -410.06747 0.85355648 0.5164632 1.9823028 0.061903401 -410.06747 0 772900 -410.06747 -410.06747 -0.16106653 -0.28096425 -0.042703866 -0.15953148 -410.06747 0 773000 -410.06747 -410.06747 -0.046203814 -0.022965014 -0.00035421076 -0.11529222 -410.06747 0 773100 -410.06747 -410.06747 -2.6419206e-05 0.00060459272 -0.00097741723 0.0002935669 -410.06747 0 773200 -410.06747 -410.06747 2.2633417e-06 3.2300775e-06 7.7998997e-06 -4.2399523e-06 -410.06747 0 773300 -410.06747 -410.06747 6.8106618e-09 2.2034643e-08 -2.421426e-08 2.2611602e-08 -410.06747 0 773322 -410.06747 -410.06747 1.4501284e-09 -5.0397405e-09 -1.39698e-09 1.0787106e-08 -410.06747 0 Loop time of 1.35478 on 1 procs for 735 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.059241205 -410.067465698 -410.067465698 Force two-norm initial, final = 1.20769 1.20178e-11 Force max component initial, final = 1.14248 9.23109e-12 Final line search alpha, max atom move = 1 9.23109e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1223 | 1.1223 | 1.1223 | 0.0 | 82.84 Neigh | 0.08733 | 0.08733 | 0.08733 | 0.0 | 6.45 Comm | 0.051423 | 0.051423 | 0.051423 | 0.0 | 3.80 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.06 Other | | 0.09278 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773322 -409.95859 -409.95859 431.94683 -68.464321 2.6867978 1361.618 -409.95859 0 773400 -409.96675 -409.96675 9.488284 -26.309313 27.10049 27.673675 -409.96675 0 773500 -409.9668 -409.9668 -0.79005835 0.56892687 -0.30394645 -2.6351555 -409.9668 0 773600 -409.96681 -409.96681 -0.77052166 -0.62981977 -1.5050046 -0.17674061 -409.96681 0 773700 -409.96681 -409.96681 0.053011586 0.1681408 -0.10964336 0.10053732 -409.96681 0 773800 -409.96681 -409.96681 0.045706571 -0.032837676 0.13032763 0.039629762 -409.96681 0 773900 -409.96681 -409.96681 0.091377339 0.006231044 0.17099423 0.096906744 -409.96681 0 774000 -409.96681 -409.96681 -0.0083300185 -0.014397669 -0.075066627 0.06447424 -409.96681 0 774100 -409.96681 -409.96681 -0.0017170971 -0.0018910278 -0.0019602955 -0.0012999681 -409.96681 0 774200 -409.96681 -409.96681 -1.6556427e-07 -1.1296993e-07 -1.8364628e-07 -2.0007661e-07 -409.96681 0 774241 -409.96681 -409.96681 1.0149739e-09 -2.6871182e-08 2.6623256e-08 3.2928467e-09 -409.96681 0 Loop time of 1.20008 on 1 procs for 919 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.958591271 -409.966805868 -409.966805868 Force two-norm initial, final = 1.22988 3.53838e-11 Force max component initial, final = 1.16585 2.3021e-11 Final line search alpha, max atom move = 1 2.3021e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0212 | 1.0212 | 1.0212 | 0.0 | 85.09 Neigh | 0.030086 | 0.030086 | 0.030086 | 0.0 | 2.51 Comm | 0.043037 | 0.043037 | 0.043037 | 0.0 | 3.59 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.016532 | 0.016532 | 0.016532 | 0.0 | 1.38 Other | | 0.08904 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 774241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774241 -409.86542 -409.86542 426.05971 -83.507995 28.586129 1333.101 -409.86542 0 774300 -409.87283 -409.87283 -7.4695745 -2.2830363 -15.80655 -4.319137 -409.87283 0 774400 -409.87294 -409.87294 4.0741175 4.723158 1.6174608 5.8817336 -409.87294 0 774500 -409.87295 -409.87295 0.10153809 0.17917948 0.12105849 0.004376292 -409.87295 0 774600 -409.87295 -409.87295 0.00017536667 -0.0018947898 -0.00076224092 0.0031831307 -409.87295 0 774700 -409.87295 -409.87295 1.186288e-05 -1.5267388e-05 5.5481648e-05 -4.6256194e-06 -409.87295 0 774800 -409.87295 -409.87295 1.0436633e-07 2.4374803e-07 -3.9768317e-07 4.6703413e-07 -409.87295 0 774900 -409.87295 -409.87295 2.5544131e-09 1.7688707e-09 2.2052896e-09 3.6890791e-09 -409.87295 0 774961 -409.87295 -409.87295 5.6942765e-09 3.6149808e-10 3.1968542e-09 1.3524477e-08 -409.87295 0 Loop time of 1.50023 on 1 procs for 720 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.865420012 -409.872946276 -409.872946276 Force two-norm initial, final = 1.20194 1.23297e-11 Force max component initial, final = 1.14185 1.15824e-11 Final line search alpha, max atom move = 1 1.15824e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2397 | 1.2397 | 1.2397 | 0.0 | 82.64 Neigh | 0.11792 | 0.11792 | 0.11792 | 0.0 | 7.86 Comm | 0.022896 | 0.022896 | 0.022896 | 0.0 | 1.53 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.05 Other | | 0.1188 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 774961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774961 -409.86514 -409.86514 40.723387 9.8417807 -22.212163 134.54054 -409.86514 0 775000 -409.8652 -409.8652 1.5983481 4.3602963 -1.0099975 1.4447455 -409.8652 0 775100 -409.8652 -409.8652 -0.40235724 -0.17487287 -0.70801241 -0.32418643 -409.8652 0 775200 -409.8652 -409.8652 0.17118347 0.44345868 -0.12014199 0.19023373 -409.8652 0 775300 -409.8652 -409.8652 0.030720092 0.022989406 -0.067339782 0.13651065 -409.8652 0 775400 -409.8652 -409.8652 -0.00036764249 -0.00062448697 -0.00057163698 9.3196475e-05 -409.8652 0 775500 -409.8652 -409.8652 1.3554664e-06 -8.6383389e-07 3.0498429e-06 1.8803903e-06 -409.8652 0 775516 -409.8652 -409.8652 -3.8774614e-07 -4.6896716e-07 -3.5617683e-07 -3.3809443e-07 -409.8652 0 Loop time of 1.27158 on 1 procs for 555 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.865136992 -409.865198094 -409.865198094 Force two-norm initial, final = 0.120662 5.87368e-10 Force max component initial, final = 0.115281 4.01848e-10 Final line search alpha, max atom move = 1 4.01848e-10 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1113 | 1.1113 | 1.1113 | 0.0 | 87.39 Neigh | 0.020185 | 0.020185 | 0.020185 | 0.0 | 1.59 Comm | 0.018701 | 0.018701 | 0.018701 | 0.0 | 1.47 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.05 Other | | 0.1207 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 775516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775516 -409.77502 -409.77502 393.63631 -98.707269 38.879501 1240.7367 -409.77502 0 775600 -409.78129 -409.78129 1.8462236 5.1204009 12.893893 -12.475623 -409.78129 0 775700 -409.78132 -409.78132 -2.3714106 -3.1348915 -0.62336924 -3.3559712 -409.78132 0 775800 -409.78132 -409.78132 -0.52689219 -0.39970072 -1.0202184 -0.16075745 -409.78132 0 775900 -409.78132 -409.78132 -0.15470677 -0.15309943 -0.027567059 -0.28345382 -409.78132 0 776000 -409.78132 -409.78132 0.00090963126 0.03746367 -0.011572298 -0.023162478 -409.78132 0 776100 -409.78132 -409.78132 8.9690722e-06 0.00069455694 -0.00039344296 -0.00027420676 -409.78132 0 776200 -409.78132 -409.78132 -1.0409242e-07 3.4301525e-07 -2.0451584e-07 -4.5077668e-07 -409.78132 0 776277 -409.78132 -409.78132 -5.3102101e-08 -2.143555e-08 -1.5470585e-07 1.6835097e-08 -409.78132 0 Loop time of 1.11128 on 1 procs for 761 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.775018353 -409.781321075 -409.781321075 Force two-norm initial, final = 1.11814 1.45445e-10 Force max component initial, final = 1.06316 1.32604e-10 Final line search alpha, max atom move = 1 1.32604e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9151 | 0.9151 | 0.9151 | 0.0 | 82.35 Neigh | 0.071812 | 0.071812 | 0.071812 | 0.0 | 6.46 Comm | 0.023555 | 0.023555 | 0.023555 | 0.0 | 2.12 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.0013242 | 0.0013242 | 0.0013242 | 0.0 | 0.12 Other | | 0.09935 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776277 -409.70326 -409.70326 319.63887 -140.69154 26.465446 1073.1427 -409.70326 0 776300 -409.7075 -409.7075 -36.133792 -39.995227 -67.918841 -0.48730894 -409.7075 0 776400 -409.70793 -409.70793 0.3852989 -1.3859624 1.8924395 0.64941956 -409.70793 0 776500 -409.70794 -409.70794 0.5972145 2.179863 -0.26266251 -0.12555697 -409.70794 0 776600 -409.70794 -409.70794 -0.15216687 -0.25260889 -0.12775306 -0.076138657 -409.70794 0 776700 -409.70794 -409.70794 -2.4989454e-06 4.1796719e-05 0.00011837042 -0.00016766398 -409.70794 0 776800 -409.70794 -409.70794 -4.1368664e-09 -3.7952577e-08 1.0879161e-08 1.4662817e-08 -409.70794 0 776875 -409.70794 -409.70794 8.0684056e-09 -4.2903491e-09 1.906119e-08 9.4343762e-09 -409.70794 0 Loop time of 0.889986 on 1 procs for 598 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.70325784 -409.707936159 -409.707936159 Force two-norm initial, final = 0.971542 2.04993e-11 Force max component initial, final = 0.919866 1.63426e-11 Final line search alpha, max atom move = 1 1.63426e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.714 | 0.714 | 0.714 | 0.0 | 80.23 Neigh | 0.042946 | 0.042946 | 0.042946 | 0.0 | 4.83 Comm | 0.031663 | 0.031663 | 0.031663 | 0.0 | 3.56 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.07 Other | | 0.1006 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 776875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776875 -409.64153 -409.64153 254.93516 -145.80539 17.162339 893.44852 -409.64153 0 776900 -409.64455 -409.64455 -112.54109 -41.532282 -153.70971 -142.38127 -409.64455 0 777000 -409.6448 -409.6448 4.323677 6.7038107 -0.60170293 6.8689233 -409.6448 0 777100 -409.6448 -409.6448 0.019275357 -0.6506464 1.3479608 -0.63948828 -409.6448 0 777200 -409.6448 -409.6448 -0.41664182 -0.2186157 -0.55135604 -0.47995372 -409.6448 0 777300 -409.6448 -409.6448 0.41068332 0.26672521 0.30095567 0.66436907 -409.6448 0 777400 -409.6448 -409.6448 0.008679465 0.011477297 0.0065217609 0.0080393367 -409.6448 0 777500 -409.6448 -409.6448 2.7368661e-05 0.00011903757 0.00016159705 -0.00019852864 -409.6448 0 777600 -409.6448 -409.6448 9.3706568e-08 -7.6744342e-06 -8.0367425e-06 1.5992296e-05 -409.6448 0 777700 -409.6448 -409.6448 5.1021575e-08 5.2548336e-08 5.722843e-08 4.3287958e-08 -409.6448 0 777743 -409.6448 -409.6448 2.3554376e-09 1.126128e-09 5.7096402e-09 2.3054461e-10 -409.6448 0 Loop time of 1.2718 on 1 procs for 868 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.641532246 -409.644799339 -409.644799339 Force two-norm initial, final = 0.812647 5.39723e-12 Force max component initial, final = 0.766052 4.89646e-12 Final line search alpha, max atom move = 1 4.89646e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.109 | 1.109 | 1.109 | 0.0 | 87.20 Neigh | 0.030842 | 0.030842 | 0.030842 | 0.0 | 2.43 Comm | 0.026224 | 0.026224 | 0.026224 | 0.0 | 2.06 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.07 Other | | 0.1047 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 63 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777743 -409.58995 -409.58995 213.29015 -98.326621 16.923165 721.27392 -409.58995 0 777800 -409.59208 -409.59208 -4.7346989 0.10661039 0.30954912 -14.620256 -409.59208 0 777900 -409.59211 -409.59211 -2.3878376 -1.3727259 -2.2481913 -3.5425957 -409.59211 0 778000 -409.59212 -409.59212 -6.6277912 -8.7547306 -9.1964472 -1.9321957 -409.59212 0 778100 -409.59212 -409.59212 -0.0078300775 -0.06179672 0.011850967 0.02645552 -409.59212 0 778200 -409.59212 -409.59212 -0.0073492459 -0.0081831942 -0.0082712919 -0.0055932516 -409.59212 0 778300 -409.59212 -409.59212 -0.00032918987 -0.00030500962 -0.00025998065 -0.00042257934 -409.59212 0 778400 -409.59212 -409.59212 -1.3609762e-06 -1.5147274e-06 -1.3329673e-06 -1.2352338e-06 -409.59212 0 778500 -409.59212 -409.59212 -3.0356826e-08 1.3162111e-07 -1.9400735e-07 -2.8684241e-08 -409.59212 0 778510 -409.59212 -409.59212 -5.6006651e-09 -6.3867981e-09 -3.3952498e-09 -7.0199472e-09 -409.59212 0 Loop time of 1.08836 on 1 procs for 767 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.589952931 -409.592119826 -409.592119826 Force two-norm initial, final = 0.654327 1.66053e-11 Force max component initial, final = 0.61857 6.01998e-12 Final line search alpha, max atom move = 1 6.01998e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87726 | 0.87726 | 0.87726 | 0.0 | 80.60 Neigh | 0.060345 | 0.060345 | 0.060345 | 0.0 | 5.54 Comm | 0.040535 | 0.040535 | 0.040535 | 0.0 | 3.72 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.08 Other | | 0.1092 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778510 -409.5493 -409.5493 178.71152 -33.39246 18.069459 551.45757 -409.5493 0 778600 -409.5506 -409.5506 -1.0392601 -2.2158009 -0.35048743 -0.55149207 -409.5506 0 778700 -409.55061 -409.55061 0.18031824 0.070292927 -0.064524716 0.5351865 -409.55061 0 778800 -409.55061 -409.55061 -0.2484735 -0.24021014 -0.23395883 -0.27125153 -409.55061 0 778900 -409.55061 -409.55061 0.0048173081 -0.055343636 -0.089424984 0.15922054 -409.55061 0 779000 -409.55061 -409.55061 0.00037448223 -0.0014734077 0.0017043932 0.00089246115 -409.55061 0 779100 -409.55061 -409.55061 0.00011552365 0.0003730868 0.0001138803 -0.00014039615 -409.55061 0 779200 -409.55061 -409.55061 4.5577461e-05 6.9522357e-05 5.6259885e-05 1.0950142e-05 -409.55061 0 779262 -409.55061 -409.55061 -1.2771002e-07 -4.5737783e-08 -5.747795e-08 -2.7991432e-07 -409.55061 0 Loop time of 1.22327 on 1 procs for 752 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.549303768 -409.550606973 -409.550606973 Force two-norm initial, final = 0.497651 8.03311e-10 Force max component initial, final = 0.473027 2.40098e-10 Final line search alpha, max atom move = 1 2.40098e-10 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0593 | 1.0593 | 1.0593 | 0.0 | 86.59 Neigh | 0.021061 | 0.021061 | 0.021061 | 0.0 | 1.72 Comm | 0.025254 | 0.025254 | 0.025254 | 0.0 | 2.06 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.013054 | 0.013054 | 0.013054 | 0.0 | 1.07 Other | | 0.1045 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 779262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779262 -409.5206 -409.5206 132.18221 6.6548091 13.232599 376.65922 -409.5206 0 779300 -409.52121 -409.52121 -10.687176 7.9678461 -10.27879 -29.750582 -409.52121 0 779400 -409.52124 -409.52124 -1.4923978 0.38969594 0.64951161 -5.5164011 -409.52124 0 779500 -409.52124 -409.52124 -0.23881296 0.30229272 -0.23124702 -0.7874846 -409.52124 0 779600 -409.52124 -409.52124 -0.037906738 -0.038840929 0.027218973 -0.10209826 -409.52124 0 779700 -409.52124 -409.52124 -0.00011378289 0.0045825177 -0.0059559701 0.0010321037 -409.52124 0 779722 -409.52124 -409.52124 -8.6398778e-05 -1.7754134e-05 -0.00015752667 -8.3915528e-05 -409.52124 0 Loop time of 0.774808 on 1 procs for 460 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.520603645 -409.521237045 -409.521237045 Force two-norm initial, final = 0.339977 1.95214e-07 Force max component initial, final = 0.323143 1.35162e-07 Final line search alpha, max atom move = 1 1.35162e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66739 | 0.66739 | 0.66739 | 0.0 | 86.14 Neigh | 0.017251 | 0.017251 | 0.017251 | 0.0 | 2.23 Comm | 0.014944 | 0.014944 | 0.014944 | 0.0 | 1.93 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.06 Other | | 0.07464 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 779722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779722 -409.50496 -409.50496 71.713669 14.669027 2.2587472 198.21323 -409.50496 0 779800 -409.50515 -409.50515 6.4914935 5.9865217 9.4532271 4.0347316 -409.50515 0 779900 -409.50515 -409.50515 1.8028223 1.3046705 1.9340519 2.1697446 -409.50515 0 780000 -409.50515 -409.50515 0.59237825 0.18818796 0.47707776 1.111869 -409.50515 0 780100 -409.50515 -409.50515 0.070011262 0.71369269 -1.0159404 0.51228148 -409.50515 0 780200 -409.50515 -409.50515 0.013597142 -0.20663951 0.089952932 0.157478 -409.50515 0 780300 -409.50515 -409.50515 0.046443459 0.073526262 0.064460437 0.0013436793 -409.50515 0 780400 -409.50515 -409.50515 -0.00028420244 -0.0014051259 0.0087185248 -0.0081660061 -409.50515 0 780500 -409.50515 -409.50515 -0.00010108053 -3.904649e-05 -0.00016286288 -0.00010133223 -409.50515 0 780600 -409.50515 -409.50515 2.6779614e-06 -1.5722552e-06 -1.7504971e-06 1.1356636e-05 -409.50515 0 780700 -409.50515 -409.50515 -3.242082e-07 -2.4356395e-07 -2.3647996e-07 -4.9258071e-07 -409.50515 0 780799 -409.50515 -409.50515 -3.5399151e-08 -5.1566031e-08 -2.752606e-08 -2.7105362e-08 -409.50515 0 Loop time of 1.95781 on 1 procs for 1077 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.504959844 -409.505147974 -409.505147974 Force two-norm initial, final = 0.179801 5.61688e-11 Force max component initial, final = 0.170073 4.42479e-11 Final line search alpha, max atom move = 1 4.42479e-11 Iterations, force evaluations = 1077 2153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.731 | 1.731 | 1.731 | 0.0 | 88.42 Neigh | 0.022356 | 0.022356 | 0.022356 | 0.0 | 1.14 Comm | 0.032894 | 0.032894 | 0.032894 | 0.0 | 1.68 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.0011573 | 0.0011573 | 0.0011573 | 0.0 | 0.06 Other | | 0.1701 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 780799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780799 -409.50325 -409.50325 8.3491963 13.376271 -11.260764 22.932082 -409.50325 0 780800 -409.50325 -409.50325 -14.433437 -11.303802 -16.869481 -15.127027 -409.50325 0 780900 -409.50326 -409.50326 0.11697877 -1.0547236 -0.18019087 1.5858508 -409.50326 0 781000 -409.50326 -409.50326 -0.14594842 -0.21132922 -0.13252753 -0.093988508 -409.50326 0 781100 -409.50326 -409.50326 -0.0036484193 -0.014989936 -0.0048673073 0.008911985 -409.50326 0 781200 -409.50326 -409.50326 1.3744121e-05 -5.2986464e-05 1.4832506e-05 7.9386321e-05 -409.50326 0 781300 -409.50326 -409.50326 8.8239276e-08 1.0225999e-07 7.2872114e-08 8.9585723e-08 -409.50326 0 781360 -409.50326 -409.50326 2.3842752e-08 4.0833445e-09 -3.9287278e-08 1.0673219e-07 -409.50326 0 Loop time of 0.611616 on 1 procs for 561 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.503250744 -409.503262515 -409.503262515 Force two-norm initial, final = 0.0287162 1.00376e-10 Force max component initial, final = 0.0196777 9.15857e-11 Final line search alpha, max atom move = 1 9.15857e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54161 | 0.54161 | 0.54161 | 0.0 | 88.55 Neigh | 0.0028811 | 0.0028811 | 0.0028811 | 0.0 | 0.47 Comm | 0.01569 | 0.01569 | 0.01569 | 0.0 | 2.57 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.09 Other | | 0.05079 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 781360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781360 -409.51549 -409.51549 -54.822592 9.3795311 -25.168636 -148.67867 -409.51549 0 781400 -409.5156 -409.5156 -4.6161857 3.8791293 -20.176997 2.4493105 -409.5156 0 781500 -409.5156 -409.5156 1.9156173 -0.47283844 4.1501698 2.0695205 -409.5156 0 781600 -409.5156 -409.5156 1.2472834 1.8872496 1.3590164 0.49558437 -409.5156 0 781700 -409.5156 -409.5156 0.21019985 0.22250325 -0.16303986 0.57113614 -409.5156 0 781800 -409.5156 -409.5156 -0.0081622463 -0.0098306585 -0.012899166 -0.001756915 -409.5156 0 781900 -409.5156 -409.5156 0.00052337344 0.00077837755 -0.0016295734 0.0024213162 -409.5156 0 781925 -409.5156 -409.5156 0.00011755545 0.00071077006 0.00024458199 -0.00060268571 -409.5156 0 Loop time of 1.18183 on 1 procs for 565 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.515487656 -409.515600951 -409.515600951 Force two-norm initial, final = 0.136789 8.29371e-07 Force max component initial, final = 0.12758 6.09867e-07 Final line search alpha, max atom move = 1 6.09867e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0495 | 1.0495 | 1.0495 | 0.0 | 88.81 Neigh | 0.028112 | 0.028112 | 0.028112 | 0.0 | 2.38 Comm | 0.051875 | 0.051875 | 0.051875 | 0.0 | 4.39 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.05 Other | | 0.05162 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 781925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781925 -409.54074 -409.54074 -117.27878 5.5430519 -37.539044 -319.84036 -409.54074 0 782000 -409.54122 -409.54122 -1.3893845 -2.4402369 -1.7900322 0.062115674 -409.54122 0 782100 -409.54122 -409.54122 1.1102562 1.665185 0.87081625 0.79476738 -409.54122 0 782200 -409.54122 -409.54122 0.27339283 0.47000121 0.22873193 0.12144534 -409.54122 0 782300 -409.54122 -409.54122 0.040611773 0.032822917 0.023379487 0.065632915 -409.54122 0 782400 -409.54122 -409.54122 0.0052055603 0.0048898882 0.0044943279 0.0062324649 -409.54122 0 782500 -409.54122 -409.54122 0.00012686463 -0.00038591008 0.00051167569 0.00025482828 -409.54122 0 782551 -409.54122 -409.54122 -2.5007293e-06 -2.1142563e-05 1.4826028e-05 -1.1856533e-06 -409.54122 0 Loop time of 1.00672 on 1 procs for 626 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.540736438 -409.541222415 -409.541222415 Force two-norm initial, final = 0.290441 3.7929e-08 Force max component initial, final = 0.274439 1.81389e-08 Final line search alpha, max atom move = 1 1.81389e-08 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79428 | 0.79428 | 0.79428 | 0.0 | 78.90 Neigh | 0.01755 | 0.01755 | 0.01755 | 0.0 | 1.74 Comm | 0.069566 | 0.069566 | 0.069566 | 0.0 | 6.91 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.06 Other | | 0.1246 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782551 -409.57791 -409.57791 -169.6852 26.094476 -44.218971 -490.93111 -409.57791 0 782600 -409.57899 -409.57899 10.281819 19.474797 -1.8393115 13.209973 -409.57899 0 782700 -409.57902 -409.57902 1.0822517 4.4389203 -2.6788841 1.486719 -409.57902 0 782800 -409.57902 -409.57902 -0.022144399 0.14199893 -0.25146497 0.043032835 -409.57902 0 782900 -409.57902 -409.57902 -0.0052370033 0.14724786 -0.12948626 -0.033472611 -409.57902 0 783000 -409.57902 -409.57902 0.012991318 0.0063461651 0.0024902485 0.03013754 -409.57902 0 783100 -409.57902 -409.57902 0.0027932881 0.0071956527 0.0034488728 -0.0022646613 -409.57902 0 783200 -409.57902 -409.57902 -1.5491997e-05 -0.00012620725 -0.00032419478 0.00040392603 -409.57902 0 783300 -409.57902 -409.57902 3.0994732e-09 4.7815581e-07 4.574316e-07 -9.2628899e-07 -409.57902 0 783392 -409.57902 -409.57902 8.1325109e-10 1.9426377e-09 4.3040965e-09 -3.8069809e-09 -409.57902 0 Loop time of 1.07779 on 1 procs for 841 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.577909786 -409.579018327 -409.579018327 Force two-norm initial, final = 0.443837 6.11733e-12 Force max component initial, final = 0.421195 3.6922e-12 Final line search alpha, max atom move = 1 3.6922e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88853 | 0.88853 | 0.88853 | 0.0 | 82.44 Neigh | 0.056452 | 0.056452 | 0.056452 | 0.0 | 5.24 Comm | 0.024791 | 0.024791 | 0.024791 | 0.0 | 2.30 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.07 Other | | 0.1071 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 783392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783392 -409.62638 -409.62638 -210.38997 75.210946 -42.478115 -663.90275 -409.62638 0 783400 -409.6278 -409.6278 33.785905 110.35836 -26.163845 17.163198 -409.6278 0 783500 -409.62834 -409.62834 -5.5268714 -16.683186 6.3980239 -6.2954524 -409.62834 0 783600 -409.62835 -409.62835 -2.2912992 -1.9596118 -2.5791071 -2.3351788 -409.62835 0 783700 -409.62835 -409.62835 -1.0432954 -0.97051809 -1.0056867 -1.1536815 -409.62835 0 783800 -409.62835 -409.62835 -0.057339997 0.011408009 0.051527631 -0.23495563 -409.62835 0 783900 -409.62835 -409.62835 -0.093900325 -0.077664924 -0.12713701 -0.076899043 -409.62835 0 784000 -409.62835 -409.62835 0.0083541701 -0.048234047 0.10272176 -0.029425203 -409.62835 0 784100 -409.62835 -409.62835 -0.00067085281 0.0094580467 0.022967272 -0.034437877 -409.62835 0 784200 -409.62835 -409.62835 4.4105357e-05 7.6785062e-05 6.272699e-05 -7.1959811e-06 -409.62835 0 784300 -409.62835 -409.62835 7.0016897e-07 1.3571266e-06 -6.7174928e-06 7.4608731e-06 -409.62835 0 784400 -409.62835 -409.62835 -1.1178828e-08 -8.089573e-09 3.7833662e-08 -6.3280572e-08 -409.62835 0 784413 -409.62835 -409.62835 3.1933859e-09 1.4042964e-09 2.3817705e-09 5.7940909e-09 -409.62835 0 Loop time of 1.34469 on 1 procs for 1021 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.626377987 -409.628348552 -409.628348552 Force two-norm initial, final = 0.599968 1.3054e-11 Force max component initial, final = 0.569501 4.97048e-12 Final line search alpha, max atom move = 1 4.97048e-12 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1807 | 1.1807 | 1.1807 | 0.0 | 87.80 Neigh | 0.028066 | 0.028066 | 0.028066 | 0.0 | 2.09 Comm | 0.029924 | 0.029924 | 0.029924 | 0.0 | 2.23 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.07 Other | | 0.1049 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784413 -409.68603 -409.68603 -251.67992 120.23037 -36.686883 -838.58325 -409.68603 0 784500 -409.68908 -409.68908 17.498419 18.732099 26.930228 6.83293 -409.68908 0 784600 -409.68912 -409.68912 4.203113 1.4140704 3.2467443 7.9485242 -409.68912 0 784700 -409.68912 -409.68912 -1.5035382 -4.6948432 -0.36421718 0.54844583 -409.68912 0 784800 -409.68912 -409.68912 0.055360514 0.052807224 0.083537767 0.02973655 -409.68912 0 784900 -409.68912 -409.68912 0.00018250997 -0.00064153299 0.00021479287 0.00097427003 -409.68912 0 785000 -409.68912 -409.68912 0.00097789411 0.00086611191 0.001059172 0.0010083984 -409.68912 0 785100 -409.68912 -409.68912 6.1029386e-07 1.4422699e-06 4.3712387e-06 -3.982627e-06 -409.68912 0 785200 -409.68912 -409.68912 6.1359343e-08 9.5571902e-08 5.0469081e-08 3.8037045e-08 -409.68912 0 785237 -409.68912 -409.68912 2.7185121e-08 -6.3450531e-09 6.3032898e-08 2.4867517e-08 -409.68912 0 Loop time of 1.25591 on 1 procs for 824 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.686030557 -409.689122668 -409.689122668 Force two-norm initial, final = 0.757912 5.85373e-11 Force max component initial, final = 0.719192 5.4047e-11 Final line search alpha, max atom move = 1 5.4047e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0441 | 1.0441 | 1.0441 | 0.0 | 83.14 Neigh | 0.041027 | 0.041027 | 0.041027 | 0.0 | 3.27 Comm | 0.053828 | 0.053828 | 0.053828 | 0.0 | 4.29 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.06 Other | | 0.116 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 785237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785237 -409.75724 -409.75724 -305.63305 125.3253 -35.778772 -1006.4457 -409.75724 0 785300 -409.76166 -409.76166 24.476645 26.945743 17.070213 29.413981 -409.76166 0 785400 -409.76171 -409.76171 -1.2368161 -6.3788747 1.5808194 1.087607 -409.76171 0 785500 -409.76171 -409.76171 -0.063980364 0.61911335 -0.42041819 -0.39063626 -409.76171 0 785600 -409.76171 -409.76171 -0.14988432 1.0349442 -1.5605648 0.075967714 -409.76171 0 785700 -409.76171 -409.76171 0.037191636 -0.012243087 0.049794861 0.074023134 -409.76171 0 785800 -409.76171 -409.76171 0.00012529698 -0.00020016076 0.00025755783 0.00031849387 -409.76171 0 785900 -409.76171 -409.76171 0.00020793694 0.00035497865 -3.4994238e-05 0.00030382642 -409.76171 0 786000 -409.76171 -409.76171 -2.0130242e-07 -2.051533e-07 -2.2307736e-07 -1.756766e-07 -409.76171 0 786039 -409.76171 -409.76171 2.7208408e-08 4.6170308e-09 3.2276367e-08 4.4731826e-08 -409.76171 0 Loop time of 1.64937 on 1 procs for 802 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.757244228 -409.761711341 -409.761711341 Force two-norm initial, final = 0.90646 7.32744e-11 Force max component initial, final = 0.862935 3.83583e-11 Final line search alpha, max atom move = 1 3.83583e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4411 | 1.4411 | 1.4411 | 0.0 | 87.37 Neigh | 0.061643 | 0.061643 | 0.061643 | 0.0 | 3.74 Comm | 0.049655 | 0.049655 | 0.049655 | 0.0 | 3.01 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.05 Other | | 0.09593 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786039 -409.84071 -409.84071 -368.48627 88.698033 -41.706698 -1152.4501 -409.84071 0 786100 -409.84661 -409.84661 7.0773407 2.6726527 1.898272 16.661097 -409.84661 0 786200 -409.84668 -409.84668 -0.29317535 6.3009141 -8.6853744 1.5049343 -409.84668 0 786300 -409.84669 -409.84669 0.60499246 0.39735344 0.45907372 0.95855022 -409.84669 0 786400 -409.84669 -409.84669 0.17071697 0.61945472 -0.16237247 0.055068653 -409.84669 0 786500 -409.84669 -409.84669 -0.00032417151 0.002971744 -0.0015519451 -0.0023923133 -409.84669 0 786600 -409.84669 -409.84669 -0.00014144758 -0.00011648067 -0.00010949395 -0.00019836811 -409.84669 0 786700 -409.84669 -409.84669 -2.8188312e-05 -4.9440323e-05 -1.2965573e-05 -2.215904e-05 -409.84669 0 786765 -409.84669 -409.84669 -3.1589697e-07 -4.9821285e-08 -2.6661646e-07 -6.3125318e-07 -409.84669 0 Loop time of 0.830945 on 1 procs for 726 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 = -409.840706579 -409.846685967 -409.846685967 Force two-norm initial, final = 1.03404 9.50156e-10 Force max component initial, final = 0.987816 5.41148e-10 Final line search alpha, max atom move = 1 5.41148e-10 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69224 | 0.69224 | 0.69224 | 0.0 | 83.31 Neigh | 0.040381 | 0.040381 | 0.040381 | 0.0 | 4.86 Comm | 0.025025 | 0.025025 | 0.025025 | 0.0 | 3.01 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.10 Other | | 0.07235 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 786765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786765 -409.93664 -409.93664 -416.68808 48.788127 -41.022618 -1257.8297 -409.93664 0 786800 -409.94359 -409.94359 62.25119 -141.50901 147.10818 181.1544 -409.94359 0 786900 -409.94395 -409.94395 -13.152053 -24.378091 8.3600651 -23.438134 -409.94395 0 787000 -409.94398 -409.94398 2.8165525 14.262317 -11.013481 5.2008219 -409.94398 0 787100 -409.94398 -409.94398 0.9702707 -0.060424683 5.5724101 -2.6011733 -409.94398 0 787200 -409.94398 -409.94398 0.038796975 0.10579754 -0.05613006 0.066723449 -409.94398 0 787256 -409.94398 -409.94398 0.0047283239 0.046694687 -0.050825171 0.018315456 -409.94398 0 Loop time of 0.707621 on 1 procs for 491 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.936644111 -409.94398324 -409.94398324 Force two-norm initial, final = 1.1279 8.77703e-05 Force max component initial, final = 1.07775 4.35325e-05 Final line search alpha, max atom move = 1 4.35325e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5102 | 0.5102 | 0.5102 | 0.0 | 72.10 Neigh | 0.12392 | 0.12392 | 0.12392 | 0.0 | 17.51 Comm | 0.021075 | 0.021075 | 0.021075 | 0.0 | 2.98 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.07 Other | | 0.0518 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 150 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 : 787256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787256 -410.04344 -410.04344 -430.94546 30.703949 -17.646854 -1305.8935 -410.04344 0 787300 -410.05125 -410.05125 10.021063 -203.5706 14.628487 219.0053 -410.05125 0 787400 -410.05163 -410.05163 1.9000441 1.9263655 0.27312775 3.500639 -410.05163 0 787500 -410.05163 -410.05163 3.8743718 0.70964384 4.3678377 6.5456338 -410.05163 0 787600 -410.05163 -410.05163 2.1142203 2.1750411 1.6617041 2.5059157 -410.05163 0 787700 -410.05163 -410.05163 0.003402782 0.022817207 0.00067402952 -0.01328289 -410.05163 0 787766 -410.05163 -410.05163 -0.0017505497 -0.0047095079 0.0023080916 -0.0028502328 -410.05163 0 Loop time of 0.722794 on 1 procs for 510 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.043437071 -410.051628548 -410.051628548 Force two-norm initial, final = 1.17249 1.40734e-05 Force max component initial, final = 1.11849 4.03129e-06 Final line search alpha, max atom move = 1 4.03129e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57601 | 0.57601 | 0.57601 | 0.0 | 79.69 Neigh | 0.047659 | 0.047659 | 0.047659 | 0.0 | 6.59 Comm | 0.021045 | 0.021045 | 0.021045 | 0.0 | 2.91 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.01 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.08 Other | | 0.07739 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787766 -410.15676 -410.15676 -410.97311 23.017027 30.373794 -1286.3101 -410.15676 0 787800 -410.16459 -410.16459 -55.468612 -100.24897 -21.487094 -44.669773 -410.16459 0 787900 -410.16503 -410.16503 -1.9917803 -4.8344071 -0.59319661 -0.54773722 -410.16503 0 788000 -410.16504 -410.16504 -0.18679791 -0.59659908 0.14939226 -0.11318691 -410.16504 0 788100 -410.16504 -410.16504 -0.15649339 0.079463936 -0.20071007 -0.34823404 -410.16504 0 788200 -410.16504 -410.16504 -0.00082068258 -0.0009392071 -0.00099478218 -0.00052805846 -410.16504 0 788300 -410.16504 -410.16504 2.5366425e-05 3.6808236e-05 1.1219106e-05 2.8071932e-05 -410.16504 0 788400 -410.16504 -410.16504 -7.5631805e-09 -7.6940962e-08 -6.0349419e-08 1.1460084e-07 -410.16504 0 788430 -410.16504 -410.16504 -1.4461282e-09 -5.615104e-09 9.376303e-10 3.3908914e-10 -410.16504 0 Loop time of 1.09405 on 1 procs for 664 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.156756041 -410.165044222 -410.165044222 Force two-norm initial, final = 1.15814 5.6367e-12 Force max component initial, final = 1.10128 4.80469e-12 Final line search alpha, max atom move = 1 4.80469e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94823 | 0.94823 | 0.94823 | 0.0 | 86.67 Neigh | 0.035989 | 0.035989 | 0.035989 | 0.0 | 3.29 Comm | 0.021614 | 0.021614 | 0.021614 | 0.0 | 1.98 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.06 Other | | 0.08739 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 788430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788430 -410.26985 -410.26985 -367.26472 1.7864983 93.215856 -1196.7965 -410.26985 0 788500 -410.27731 -410.27731 4.5348366 -17.551108 17.30904 13.846577 -410.27731 0 788600 -410.27741 -410.27741 -1.9390213 -0.99275335 2.5507501 -7.3750606 -410.27741 0 788700 -410.27741 -410.27741 -0.71835222 -3.3345636 2.1211265 -0.94161954 -410.27741 0 788800 -410.27741 -410.27741 1.0396984 1.2085382 0.93093516 0.97962187 -410.27741 0 788900 -410.27741 -410.27741 0.005601218 -0.00013041975 0.0052884597 0.011645614 -410.27741 0 789000 -410.27741 -410.27741 0.00017267123 0.00025499368 0.00020175303 6.1266971e-05 -410.27741 0 789100 -410.27741 -410.27741 3.6055487e-08 5.3012368e-08 3.0905911e-07 -2.5390501e-07 -410.27741 0 789185 -410.27741 -410.27741 -5.868542e-09 -1.8199118e-09 9.8401805e-09 -2.5625895e-08 -410.27741 0 Loop time of 1.187 on 1 procs for 755 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.269853466 -410.277407676 -410.277407676 Force two-norm initial, final = 1.08373 2.48334e-11 Force max component initial, final = 1.02428 2.19374e-11 Final line search alpha, max atom move = 1 2.19374e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94637 | 0.94637 | 0.94637 | 0.0 | 79.73 Neigh | 0.081773 | 0.081773 | 0.081773 | 0.0 | 6.89 Comm | 0.045356 | 0.045356 | 0.045356 | 0.0 | 3.82 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.07 Other | | 0.1125 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 Neighbor list builds = 79 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789185 -410.37455 -410.37455 -308.89182 -45.075889 160.75015 -1042.3497 -410.37455 0 789200 -410.38005 -410.38005 20.335785 40.866409 2.6052994 17.535647 -410.38005 0 789300 -410.38061 -410.38061 1.3819466 2.8183261 0.89173682 0.43577684 -410.38061 0 789400 -410.38063 -410.38063 -0.26435744 -2.5142951 -1.6436455 3.3648684 -410.38063 0 789500 -410.38063 -410.38063 0.55098823 0.0078968471 -1.0109819 2.6560498 -410.38063 0 789600 -410.38063 -410.38063 0.011724294 -0.13679361 -0.076121019 0.24808751 -410.38063 0 789700 -410.38063 -410.38063 -0.0023861633 -0.0087459716 -0.0057504644 0.0073379463 -410.38063 0 789793 -410.38063 -410.38063 -8.0919978e-06 0.00048609739 0.00035820889 -0.00086858227 -410.38063 0 Loop time of 0.978174 on 1 procs for 608 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.374554842 -410.380631842 -410.380631842 Force two-norm initial, final = 0.9557 1.73886e-06 Force max component initial, final = 0.891822 7.43342e-07 Final line search alpha, max atom move = 1 7.43342e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77888 | 0.77888 | 0.77888 | 0.0 | 79.63 Neigh | 0.050737 | 0.050737 | 0.050737 | 0.0 | 5.19 Comm | 0.020058 | 0.020058 | 0.020058 | 0.0 | 2.05 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.06 Other | | 0.1278 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 789793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789793 -410.46255 -410.46255 -241.02598 -115.13962 225.45808 -833.3964 -410.46255 0 789800 -410.46562 -410.46562 -31.261617 -27.675458 -64.463748 -1.6456446 -410.46562 0 789900 -410.46668 -410.46668 -10.023656 -1.7310693 -29.457091 1.1171931 -410.46668 0 790000 -410.46668 -410.46668 -3.6460828 -5.1696733 -2.0073559 -3.7612192 -410.46668 0 790100 -410.46668 -410.46668 0.15222996 0.20545274 0.12130993 0.1299272 -410.46668 0 790200 -410.46668 -410.46668 1.0707623e-05 0.00014165257 -0.00011863299 9.103291e-06 -410.46668 0 790300 -410.46668 -410.46668 -2.7827063e-07 -2.0603172e-06 -7.689899e-07 1.9944952e-06 -410.46668 0 790400 -410.46668 -410.46668 1.1473533e-08 4.0780844e-09 1.5294638e-08 1.5047876e-08 -410.46668 0 790468 -410.46668 -410.46668 7.5950055e-10 -4.5694657e-09 5.3848781e-09 1.4630892e-09 -410.46668 0 Loop time of 0.712589 on 1 procs for 675 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.462551393 -410.466684509 -410.466684509 Force two-norm initial, final = 0.788884 6.42837e-12 Force max component initial, final = 0.71287 4.60436e-12 Final line search alpha, max atom move = 1 4.60436e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6015 | 0.6015 | 0.6015 | 0.0 | 84.41 Neigh | 0.028952 | 0.028952 | 0.028952 | 0.0 | 4.06 Comm | 0.020871 | 0.020871 | 0.020871 | 0.0 | 2.93 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.09 Other | | 0.06048 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19762 ave 19762 max 19762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19762 Ave neighs/atom = 170.362 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790468 -410.52696 -410.52696 -167.19881 -197.49623 281.70386 -585.80407 -410.52696 0 790500 -410.52905 -410.52905 -3.4589048 -4.7826123 -0.98857838 -4.6055236 -410.52905 0 790600 -410.52915 -410.52915 -1.0566648 1.5594559 0.37541592 -5.1048662 -410.52915 0 790700 -410.52915 -410.52915 -1.2619096 -1.7075081 0.73991305 -2.8181338 -410.52915 0 790800 -410.52915 -410.52915 -0.74479503 -0.83073317 -1.1779283 -0.22572362 -410.52915 0 790900 -410.52915 -410.52915 -0.40936644 -0.91190429 0.15438959 -0.47058462 -410.52915 0 790946 -410.52915 -410.52915 -0.014605977 -0.013434757 0.0078151729 -0.038198347 -410.52915 0 Loop time of 0.859876 on 1 procs for 478 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.526956873 -410.529146738 -410.529146738 Force two-norm initial, final = 0.61098 5.68988e-05 Force max component initial, final = 0.500993 3.2674e-05 Final line search alpha, max atom move = 1 3.2674e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74972 | 0.74972 | 0.74972 | 0.0 | 87.19 Neigh | 0.019545 | 0.019545 | 0.019545 | 0.0 | 2.27 Comm | 0.014399 | 0.014399 | 0.014399 | 0.0 | 1.67 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.01 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.05 Other | | 0.07568 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19746 ave 19746 max 19746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19746 Ave neighs/atom = 170.224 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 : 790946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790946 -410.56395 -410.56395 -91.218138 -277.13187 326.43856 -322.96111 -410.56395 0 791000 -410.56469 -410.56469 2.22533 -1.7429157 0.14981475 8.2690908 -410.56469 0 791100 -410.56472 -410.56472 1.296123 -2.6666 3.1594799 3.3954891 -410.56472 0 791200 -410.56472 -410.56472 -0.4147579 -0.77669297 -0.054428068 -0.41315265 -410.56472 0 791300 -410.56472 -410.56472 -0.85743661 -1.0115061 -1.5212092 -0.039594574 -410.56472 0 791400 -410.56472 -410.56472 -0.024269474 0.050074582 -0.020091004 -0.102792 -410.56472 0 791500 -410.56472 -410.56472 -9.7413251e-05 0.00067886188 -2.8083857e-05 -0.00094301778 -410.56472 0 791600 -410.56472 -410.56472 -1.6170697e-05 -8.7290043e-06 2.9039334e-05 -6.882242e-05 -410.56472 0 791700 -410.56472 -410.56472 -2.3430371e-08 -2.2888545e-06 1.3207224e-06 8.9784097e-07 -410.56472 0 791800 -410.56472 -410.56472 7.695752e-10 -1.0293608e-08 1.4377353e-08 -1.7750189e-09 -410.56472 0 Loop time of 1.12587 on 1 procs for 854 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.563951841 -410.56471922 -410.56471922 Force two-norm initial, final = 0.471476 1.56033e-11 Force max component initial, final = 0.279143 1.22898e-11 Final line search alpha, max atom move = 1 1.22898e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97775 | 0.97775 | 0.97775 | 0.0 | 86.84 Neigh | 0.030589 | 0.030589 | 0.030589 | 0.0 | 2.72 Comm | 0.040153 | 0.040153 | 0.040153 | 0.0 | 3.57 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.07 Other | | 0.07639 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 61 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791800 -410.57387 -410.57387 -21.332556 -341.85712 355.64396 -77.784507 -410.57387 0 791900 -410.57403 -410.57403 -0.12470106 0.64338266 -0.95965197 -0.057833875 -410.57403 0 792000 -410.57403 -410.57403 -0.050069461 -0.23053926 1.6215528 -1.541222 -410.57403 0 792100 -410.57403 -410.57403 0.21060521 0.055633513 0.16530725 0.41087486 -410.57403 0 792200 -410.57403 -410.57403 0.041311085 0.098540514 -0.043127254 0.068519993 -410.57403 0 792300 -410.57403 -410.57403 0.00018529817 0.00019048824 0.00018290605 0.00018250023 -410.57403 0 792400 -410.57403 -410.57403 1.0098474e-05 9.9075508e-06 1.0875746e-05 9.5121237e-06 -410.57403 0 792500 -410.57403 -410.57403 -6.3406007e-09 -4.6712458e-09 -1.086668e-08 -3.4838766e-09 -410.57403 0 792521 -410.57403 -410.57403 5.6541745e-09 4.9274358e-09 4.6506818e-09 7.3844059e-09 -410.57403 0 Loop time of 0.845248 on 1 procs for 721 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.573873551 -410.574025876 -410.574025876 Force two-norm initial, final = 0.428367 1.35091e-11 Force max component initial, final = 0.304096 6.31426e-12 Final line search alpha, max atom move = 1 6.31426e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74291 | 0.74291 | 0.74291 | 0.0 | 87.89 Neigh | 0.005913 | 0.005913 | 0.005913 | 0.0 | 0.70 Comm | 0.020353 | 0.020353 | 0.020353 | 0.0 | 2.41 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.08 Other | | 0.07523 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 792521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792521 -410.56095 -410.56095 33.04222 -383.92613 365.35999 117.6928 -410.56095 0 792600 -410.56114 -410.56114 5.0479103 5.8864562 4.3422027 4.9150719 -410.56114 0 792700 -410.56115 -410.56115 0.11846036 0.62782812 -0.29180937 0.019362338 -410.56115 0 792800 -410.56115 -410.56115 0.053523857 -0.01778097 0.11476912 0.063583421 -410.56115 0 792900 -410.56115 -410.56115 2.075208e-05 -0.0019963368 0.0020997745 -4.1181484e-05 -410.56115 0 793000 -410.56115 -410.56115 9.1912555e-09 2.276697e-08 1.2730584e-08 -7.9237873e-09 -410.56115 0 793058 -410.56115 -410.56115 1.1037118e-09 3.7666496e-09 3.5324817e-10 -8.0876221e-10 -410.56115 0 Loop time of 0.570903 on 1 procs for 537 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.56094587 -410.561146319 -410.561146319 Force two-norm initial, final = 0.466156 5.30853e-12 Force max component initial, final = 0.328274 3.2218e-12 Final line search alpha, max atom move = 1 3.2218e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48736 | 0.48736 | 0.48736 | 0.0 | 85.37 Neigh | 0.016568 | 0.016568 | 0.016568 | 0.0 | 2.90 Comm | 0.016514 | 0.016514 | 0.016514 | 0.0 | 2.89 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.09 Other | | 0.04983 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 33 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 : 793058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793058 -410.53169 -410.53169 69.528149 -396.35883 354.34305 250.60023 -410.53169 0 793100 -410.5322 -410.5322 3.6780527 1.6954494 5.0334397 4.3052689 -410.5322 0 793200 -410.5322 -410.5322 0.045388623 -0.41421457 0.1509251 0.39945534 -410.5322 0 793300 -410.5322 -410.5322 0.00075366608 -0.0032842175 0.00068013241 0.0048650834 -410.5322 0 793400 -410.5322 -410.5322 6.9612378e-05 -0.00054995343 -0.00024483904 0.0010036296 -410.5322 0 793465 -410.5322 -410.5322 -9.1163563e-09 3.154704e-06 -1.9445094e-06 -1.2375436e-06 -410.5322 0 Loop time of 0.406584 on 1 procs for 407 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 = -410.531689789 -410.532203493 -410.532203493 Force two-norm initial, final = 0.510157 3.67559e-09 Force max component initial, final = 0.338912 2.69853e-09 Final line search alpha, max atom move = 1 2.69853e-09 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35068 | 0.35068 | 0.35068 | 0.0 | 86.25 Neigh | 0.0092189 | 0.0092189 | 0.0092189 | 0.0 | 2.27 Comm | 0.011517 | 0.011517 | 0.011517 | 0.0 | 2.83 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.10 Other | | 0.03466 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793465 -410.49317 -410.49317 94.380201 -370.31174 324.75927 328.69308 -410.49317 0 793500 -410.49392 -410.49392 1.6404397 -7.9996173 4.4730171 8.4479193 -410.49392 0 793600 -410.49394 -410.49394 0.31520333 2.7662147 1.2017911 -3.0223958 -410.49394 0 793700 -410.49394 -410.49394 1.0680952 1.789193 0.60717188 0.80792075 -410.49394 0 793800 -410.49394 -410.49394 0.1034955 0.055396186 0.59171078 -0.33662047 -410.49394 0 793900 -410.49394 -410.49394 -0.0008378882 0.0014912375 -0.00053478037 -0.0034701217 -410.49394 0 794000 -410.49394 -410.49394 -0.00013470914 -0.00016564715 -0.00015507268 -8.340759e-05 -410.49394 0 794100 -410.49394 -410.49394 5.7269181e-07 6.5017529e-08 6.9901252e-07 9.5404539e-07 -410.49394 0 794193 -410.49394 -410.49394 1.1569891e-08 1.3850754e-08 9.0437681e-09 1.181515e-08 -410.49394 0 Loop time of 1.24306 on 1 procs for 728 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.493170649 -410.493944859 -410.493944859 Force two-norm initial, final = 0.518953 2.13768e-11 Force max component initial, final = 0.316656 1.18483e-11 Final line search alpha, max atom move = 1 1.18483e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0948 | 1.0948 | 1.0948 | 0.0 | 88.08 Neigh | 0.011708 | 0.011708 | 0.011708 | 0.0 | 0.94 Comm | 0.021343 | 0.021343 | 0.021343 | 0.0 | 1.72 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.06 Other | | 0.1143 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19754 ave 19754 max 19754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19754 Ave neighs/atom = 170.293 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794193 -410.45185 -410.45185 119.72589 -288.60449 281.8087 365.97347 -410.45185 0 794200 -410.45251 -410.45251 -12.329606 -9.3795196 -29.023034 1.4137349 -410.45251 0 794300 -410.45271 -410.45271 0.056154555 -0.19048824 0.26090497 0.098046933 -410.45271 0 794400 -410.45271 -410.45271 0.0067755592 0.016094378 0.020407044 -0.016174744 -410.45271 0 794500 -410.45271 -410.45271 -0.0012212573 -0.017254635 0.0061708745 0.0074199885 -410.45271 0 794600 -410.45271 -410.45271 4.1848202e-07 -1.4248013e-05 -1.2941626e-05 2.8445085e-05 -410.45271 0 794700 -410.45271 -410.45271 -1.6612522e-07 -3.941904e-07 2.1679239e-08 -1.258645e-07 -410.45271 0 794736 -410.45271 -410.45271 -4.1200578e-08 -4.253745e-08 -1.6139594e-08 -6.4924689e-08 -410.45271 0 Loop time of 0.99889 on 1 procs for 543 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.451845771 -410.452709158 -410.452709158 Force two-norm initial, final = 0.481553 6.80373e-11 Force max component initial, final = 0.312967 5.55164e-11 Final line search alpha, max atom move = 1 5.55164e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83078 | 0.83078 | 0.83078 | 0.0 | 83.17 Neigh | 0.033598 | 0.033598 | 0.033598 | 0.0 | 3.36 Comm | 0.036067 | 0.036067 | 0.036067 | 0.0 | 3.61 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.08 Other | | 0.09753 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794736 -410.41287 -410.41287 149.27911 -153.38888 230.94934 370.27688 -410.41287 0 794800 -410.41365 -410.41365 -3.6753574 -17.909008 -2.1037979 8.9867337 -410.41365 0 794900 -410.41366 -410.41366 -0.020591178 0.78015795 -0.18547207 -0.65645942 -410.41366 0 795000 -410.41366 -410.41366 0.052951252 0.20400184 0.027892382 -0.073040461 -410.41366 0 795100 -410.41366 -410.41366 -0.11237367 -0.17576039 -0.012161612 -0.14919902 -410.41366 0 795200 -410.41366 -410.41366 -1.8013118e-05 2.5346915e-05 -0.00016295797 8.35717e-05 -410.41366 0 795249 -410.41366 -410.41366 5.7420915e-08 -1.002158e-07 -5.5382611e-09 2.7801681e-07 -410.41366 0 Loop time of 0.932972 on 1 procs for 513 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.412868657 -410.413659386 -410.413659386 Force two-norm initial, final = 0.412602 8.79071e-10 Force max component initial, final = 0.316675 2.37758e-10 Final line search alpha, max atom move = 1 2.37758e-10 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79194 | 0.79194 | 0.79194 | 0.0 | 84.88 Neigh | 0.053924 | 0.053924 | 0.053924 | 0.0 | 5.78 Comm | 0.028982 | 0.028982 | 0.028982 | 0.0 | 3.11 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.06 Other | | 0.05749 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 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 : 795249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795249 -410.38005 -410.38005 167.84344 -10.784824 174.49135 339.82381 -410.38005 0 795300 -410.38063 -410.38063 8.6999374 22.20281 -5.9197669 9.8167695 -410.38063 0 795400 -410.38065 -410.38065 0.79983959 -0.49734077 2.4039054 0.49295417 -410.38065 0 795500 -410.38065 -410.38065 0.27993761 0.827124 -0.26397428 0.2766631 -410.38065 0 795600 -410.38065 -410.38065 -0.20250567 -0.16029118 -0.26478589 -0.18243992 -410.38065 0 795700 -410.38065 -410.38065 -0.0044817577 -0.0028621625 -0.0067152097 -0.0038679008 -410.38065 0 795800 -410.38065 -410.38065 -0.00016456925 -0.0010211971 -0.0010103358 0.0015378251 -410.38065 0 795900 -410.38065 -410.38065 -3.8552795e-07 3.426276e-07 8.0856334e-07 -2.3077748e-06 -410.38065 0 796000 -410.38065 -410.38065 -3.0236603e-09 3.1361315e-08 -3.0354752e-08 -1.0077543e-08 -410.38065 0 796041 -410.38065 -410.38065 -9.8644613e-09 1.7666329e-09 -3.7891093e-08 6.5310761e-09 -410.38065 0 Loop time of 1.09097 on 1 procs for 792 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.380052097 -410.38064969 -410.38064969 Force two-norm initial, final = 0.341926 3.30672e-11 Force max component initial, final = 0.290663 3.24129e-11 Final line search alpha, max atom move = 1 3.24129e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92522 | 0.92522 | 0.92522 | 0.0 | 84.81 Neigh | 0.01991 | 0.01991 | 0.01991 | 0.0 | 1.82 Comm | 0.04346 | 0.04346 | 0.04346 | 0.0 | 3.98 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.08 Other | | 0.1014 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 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 : 796041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796041 -410.35629 -410.35629 151.73662 74.926117 111.7231 268.56063 -410.35629 0 796100 -410.35662 -410.35662 -13.778616 -2.9202338 -36.872146 -1.5434698 -410.35662 0 796200 -410.35663 -410.35663 -0.32502366 -0.0036916873 -0.50326416 -0.46811513 -410.35663 0 796300 -410.35663 -410.35663 -0.20009337 -0.38926613 0.14721535 -0.35822933 -410.35663 0 796400 -410.35663 -410.35663 -0.013297527 -0.046786585 0.086016616 -0.079122611 -410.35663 0 796500 -410.35663 -410.35663 0.073733812 0.056845458 0.078973866 0.085382113 -410.35663 0 796600 -410.35663 -410.35663 0.00013676955 0.00018885895 0.00010319506 0.00011825464 -410.35663 0 796700 -410.35663 -410.35663 1.9400956e-07 -7.4743647e-08 1.1184069e-06 -4.6163455e-07 -410.35663 0 796800 -410.35663 -410.35663 5.1652054e-09 -1.0452756e-08 -1.088457e-08 3.6832942e-08 -410.35663 0 796846 -410.35663 -410.35663 2.1585839e-08 2.0917759e-08 1.2790705e-08 3.1049052e-08 -410.35663 0 Loop time of 1.14845 on 1 procs for 805 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.35629453 -410.356627326 -410.356627326 Force two-norm initial, final = 0.266897 3.50254e-11 Force max component initial, final = 0.229738 2.65609e-11 Final line search alpha, max atom move = 1 2.65609e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99888 | 0.99888 | 0.99888 | 0.0 | 86.98 Neigh | 0.023795 | 0.023795 | 0.023795 | 0.0 | 2.07 Comm | 0.040004 | 0.040004 | 0.040004 | 0.0 | 3.48 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.07 Other | | 0.0848 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 796846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796846 -410.34376 -410.34376 89.887788 69.747384 41.841481 158.0745 -410.34376 0 796900 -410.34385 -410.34385 -2.0723256 -6.1510383 -7.580891 7.5149525 -410.34385 0 797000 -410.34386 -410.34386 -0.39341405 -0.43652536 -0.30413409 -0.4395827 -410.34386 0 797100 -410.34386 -410.34386 -0.69147475 -0.72025435 -1.2498938 -0.10427613 -410.34386 0 797200 -410.34386 -410.34386 -0.65382203 -0.62971443 -0.72971627 -0.6020354 -410.34386 0 797300 -410.34386 -410.34386 0.00045703711 0.00080261483 0.00085366217 -0.00028516568 -410.34386 0 797361 -410.34386 -410.34386 -0.0019564228 -0.0016520036 -0.0018542425 -0.0023630223 -410.34386 0 Loop time of 0.493879 on 1 procs for 515 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.343763903 -410.343857119 -410.343857119 Force two-norm initial, final = 0.156045 2.9389e-06 Force max component initial, final = 0.135239 2.02167e-06 Final line search alpha, max atom move = 1 2.02167e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42648 | 0.42648 | 0.42648 | 0.0 | 86.35 Neigh | 0.0096092 | 0.0096092 | 0.0096092 | 0.0 | 1.95 Comm | 0.014301 | 0.014301 | 0.014301 | 0.0 | 2.90 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.11 Other | | 0.04288 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797361 -410.34325 -410.34325 -0.85061068 6.0474836 -31.695726 23.09641 -410.34325 0 797400 -410.34327 -410.34327 -1.8336705 -3.1958755 -1.3686607 -0.93647537 -410.34327 0 797500 -410.34327 -410.34327 -0.75158046 -2.0745647 -0.19145711 0.011280408 -410.34327 0 797600 -410.34327 -410.34327 -0.73904566 -1.6591574 -0.61978404 0.061804444 -410.34327 0 797700 -410.34327 -410.34327 -0.56403783 -1.070881 -0.70573546 0.084503006 -410.34327 0 797800 -410.34327 -410.34327 0.00040315967 -0.012434272 -0.0023551128 0.015998864 -410.34327 0 797884 -410.34327 -410.34327 0.00012479588 0.00012679991 0.00010963764 0.00013795009 -410.34327 0 Loop time of 0.93502 on 1 procs for 523 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.343254676 -410.343269228 -410.343269228 Force two-norm initial, final = 0.0382122 2.07153e-07 Force max component initial, final = 0.0271188 1.18028e-07 Final line search alpha, max atom move = 1 1.18028e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78253 | 0.78253 | 0.78253 | 0.0 | 83.69 Neigh | 0.0017281 | 0.0017281 | 0.0017281 | 0.0 | 0.18 Comm | 0.014531 | 0.014531 | 0.014531 | 0.0 | 1.55 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.05 Other | | 0.1356 | | | 14.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797884 -410.35373 -410.35373 -86.397626 -39.470384 -102.03528 -117.68722 -410.35373 0 797900 -410.35387 -410.35387 8.4481668 11.524645 5.6546041 8.165251 -410.35387 0 798000 -410.35388 -410.35388 -0.58620153 0.1557375 -0.077386339 -1.8369557 -410.35388 0 798100 -410.35388 -410.35388 -0.048770212 -0.0033338147 -0.059144463 -0.083832358 -410.35388 0 798200 -410.35388 -410.35388 -0.0012177699 -0.002050798 -0.0015236628 -7.8849078e-05 -410.35388 0 798300 -410.35388 -410.35388 1.8657876e-06 2.2372245e-06 2.1016765e-06 1.2584619e-06 -410.35388 0 798374 -410.35388 -410.35388 2.0678484e-09 4.2222852e-09 5.2857338e-09 -3.3044738e-09 -410.35388 0 Loop time of 0.927103 on 1 procs for 490 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.353728762 -410.353879292 -410.353879292 Force two-norm initial, final = 0.147787 1.32551e-11 Force max component initial, final = 0.100693 4.52223e-12 Final line search alpha, max atom move = 1 4.52223e-12 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7986 | 0.7986 | 0.7986 | 0.0 | 86.14 Neigh | 0.011825 | 0.011825 | 0.011825 | 0.0 | 1.28 Comm | 0.026896 | 0.026896 | 0.026896 | 0.0 | 2.90 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.05 Other | | 0.08922 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798374 -410.37321 -410.37321 -142.58596 -10.96021 -165.17871 -251.61897 -410.37321 0 798400 -410.37363 -410.37363 4.5244662 -1.1600047 8.8756611 5.8577424 -410.37363 0 798500 -410.37365 -410.37365 -0.13571509 0.62354666 -1.0190615 -0.011630441 -410.37365 0 798600 -410.37365 -410.37365 0.02093964 0.24996781 -0.0094361796 -0.17771271 -410.37365 0 798700 -410.37365 -410.37365 -0.00050324665 -0.0097243901 0.029550465 -0.021335815 -410.37365 0 798721 -410.37365 -410.37365 -0.0065552628 -0.015622171 -0.021929823 0.017886206 -410.37365 0 Loop time of 0.352314 on 1 procs for 347 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.373209034 -410.373648609 -410.373648609 Force two-norm initial, final = 0.271839 3.66448e-05 Force max component initial, final = 0.21527 1.87603e-05 Final line search alpha, max atom move = 1 1.87603e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29367 | 0.29367 | 0.29367 | 0.0 | 83.35 Neigh | 0.017301 | 0.017301 | 0.017301 | 0.0 | 4.91 Comm | 0.010693 | 0.010693 | 0.010693 | 0.0 | 3.04 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.10 Other | | 0.03021 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798721 -410.3998 -410.3998 -171.15939 79.393734 -222.47767 -370.39424 -410.3998 0 798800 -410.40058 -410.40058 6.640823 33.149201 -3.3685698 -9.8581617 -410.40058 0 798900 -410.40059 -410.40059 2.0653312 0.17779916 5.1241776 0.89401698 -410.40059 0 799000 -410.40059 -410.40059 0.016219073 -0.025196179 0.047266162 0.026587238 -410.40059 0 799100 -410.40059 -410.40059 0.00097527657 0.0016821235 0.0013359225 -9.2216205e-05 -410.40059 0 799108 -410.40059 -410.40059 -0.0028528866 0.025549385 0.013686587 -0.047794632 -410.40059 0 Loop time of 0.505652 on 1 procs for 387 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.399795564 -410.400589444 -410.400589444 Force two-norm initial, final = 0.391532 4.80403e-05 Force max component initial, final = 0.316851 4.0887e-05 Final line search alpha, max atom move = 1 4.0887e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42288 | 0.42288 | 0.42288 | 0.0 | 83.63 Neigh | 0.020858 | 0.020858 | 0.020858 | 0.0 | 4.12 Comm | 0.012056 | 0.012056 | 0.012056 | 0.0 | 2.38 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.01 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.07 Other | | 0.04941 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 799108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799108 -410.43138 -410.43138 -181.7799 184.51936 -275.56924 -454.28982 -410.43138 0 799200 -410.43247 -410.43247 -2.6298959 -3.5617835 -8.9713988 4.6434948 -410.43247 0 799300 -410.43247 -410.43247 0.090295195 -0.4168832 0.97399734 -0.28622855 -410.43247 0 799400 -410.43247 -410.43247 -0.0068759957 -0.0080052319 -0.002544144 -0.010078611 -410.43247 0 799500 -410.43247 -410.43247 1.8649191e-05 -0.00048588349 -0.00056217691 0.001104008 -410.43247 0 799600 -410.43247 -410.43247 1.1916282e-09 4.6344777e-08 8.9634026e-08 -1.3240392e-07 -410.43247 0 799673 -410.43247 -410.43247 1.7226037e-08 6.136692e-08 1.3860075e-08 -2.3548884e-08 -410.43247 0 Loop time of 0.615606 on 1 procs for 565 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 = -410.431382035 -410.432474927 -410.432474927 Force two-norm initial, final = 0.496532 5.86639e-11 Force max component initial, final = 0.388564 5.24704e-11 Final line search alpha, max atom move = 1 5.24704e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51767 | 0.51767 | 0.51767 | 0.0 | 84.09 Neigh | 0.027008 | 0.027008 | 0.027008 | 0.0 | 4.39 Comm | 0.018062 | 0.018062 | 0.018062 | 0.0 | 2.93 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.09 Other | | 0.05222 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 799673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799673 -410.46448 -410.46448 -175.02805 269.5116 -322.82616 -471.76959 -410.46448 0 799700 -410.46552 -410.46552 -58.88808 -30.731428 -87.598506 -58.334305 -410.46552 0 799800 -410.46563 -410.46563 0.16440155 0.1144643 -0.079332128 0.45807249 -410.46563 0 799900 -410.46563 -410.46563 -0.66859762 -0.98315304 -1.2296818 0.20704202 -410.46563 0 800000 -410.46563 -410.46563 -0.034951557 -0.032971317 -0.068826739 -0.0030566152 -410.46563 0 800100 -410.46563 -410.46563 -0.011992505 -0.012498049 -0.011270062 -0.012209402 -410.46563 0 800200 -410.46563 -410.46563 0.0001339224 -3.8640183e-05 3.0907696e-05 0.00040949967 -410.46563 0 800300 -410.46563 -410.46563 -4.9749992e-09 -7.8096157e-07 2.1906189e-06 -1.4245824e-06 -410.46563 0 800366 -410.46563 -410.46563 1.0279114e-08 1.4395147e-08 7.7820467e-10 1.566399e-08 -410.46563 0 Loop time of 0.799724 on 1 procs for 693 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.464475746 -410.465627894 -410.465627894 Force two-norm initial, final = 0.554093 4.22247e-11 Force max component initial, final = 0.403452 1.33971e-11 Final line search alpha, max atom move = 1 1.33971e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65839 | 0.65839 | 0.65839 | 0.0 | 82.33 Neigh | 0.024319 | 0.024319 | 0.024319 | 0.0 | 3.04 Comm | 0.020516 | 0.020516 | 0.020516 | 0.0 | 2.57 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.09 Other | | 0.09568 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 800366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800366 -410.4933 -410.4933 -142.455 328.31028 -358.96384 -396.71143 -410.4933 0 800400 -410.49408 -410.49408 -13.221464 -79.411615 57.172055 -17.424833 -410.49408 0 800500 -410.49415 -410.49415 0.72096056 0.53179165 5.3733409 -3.7422509 -410.49415 0 800600 -410.49415 -410.49415 1.5345806 0.24401714 1.4167731 2.9429515 -410.49415 0 800700 -410.49415 -410.49415 0.4208244 0.16661011 -0.051832092 1.1476952 -410.49415 0 800800 -410.49415 -410.49415 -0.030082181 -0.031881334 -0.025312942 -0.033052268 -410.49415 0 800900 -410.49415 -410.49415 -4.5224437e-05 0.0013805671 -0.0018810873 0.00036484689 -410.49415 0 801000 -410.49415 -410.49415 0.00016858595 0.00020034094 0.00014281249 0.00016260443 -410.49415 0 801100 -410.49415 -410.49415 2.4796781e-08 5.6855511e-07 7.3453e-07 -1.2286948e-06 -410.49415 0 801155 -410.49415 -410.49415 -8.1991064e-10 -1.6328682e-08 -3.6004468e-09 1.7469397e-08 -410.49415 0 Loop time of 0.893293 on 1 procs for 789 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.493297643 -410.494153768 -410.494153768 Force two-norm initial, final = 0.546365 2.09954e-11 Force max component initial, final = 0.339212 1.49389e-11 Final line search alpha, max atom move = 1 1.49389e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73874 | 0.73874 | 0.73874 | 0.0 | 82.70 Neigh | 0.030072 | 0.030072 | 0.030072 | 0.0 | 3.37 Comm | 0.039949 | 0.039949 | 0.039949 | 0.0 | 4.47 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.09 Other | | 0.08359 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801155 -410.51019 -410.51019 -76.786022 367.36877 -377.64832 -220.07852 -410.51019 0 801200 -410.51054 -410.51054 -5.5928974 -7.649309 -1.3742792 -7.7551038 -410.51054 0 801300 -410.51055 -410.51055 0.42066515 0.6819676 -0.15515289 0.73518073 -410.51055 0 801400 -410.51055 -410.51055 0.36175583 0.32334516 -0.2420632 1.0039855 -410.51055 0 801500 -410.51055 -410.51055 0.38404422 0.94208114 0.49858888 -0.28853738 -410.51055 0 801600 -410.51055 -410.51055 0.013801565 -0.046110035 -0.016391346 0.10390608 -410.51055 0 801700 -410.51055 -410.51055 -0.013231858 -0.011700978 -0.013161688 -0.014832907 -410.51055 0 801800 -410.51055 -410.51055 -0.0010195516 -0.0028102051 0.00045287462 -0.00070132423 -410.51055 0 801900 -410.51055 -410.51055 -0.00017027458 -0.00019962045 -0.00014625914 -0.00016494416 -410.51055 0 802000 -410.51055 -410.51055 -2.3086028e-08 -4.7915007e-09 -2.3019476e-08 -4.1447107e-08 -410.51055 0 802100 -410.51055 -410.51055 6.6273392e-09 -2.6226201e-08 7.602452e-09 3.8505766e-08 -410.51055 0 802135 -410.51055 -410.51055 4.0936958e-09 8.0774115e-09 1.2359238e-09 2.967752e-09 -410.51055 0 Loop time of 1.00741 on 1 procs for 980 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 = -410.51018723 -410.510549683 -410.510549683 Force two-norm initial, final = 0.491784 1.03174e-11 Force max component initial, final = 0.322873 6.903e-12 Final line search alpha, max atom move = 1 6.903e-12 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84404 | 0.84404 | 0.84404 | 0.0 | 83.78 Neigh | 0.014437 | 0.014437 | 0.014437 | 0.0 | 1.43 Comm | 0.027581 | 0.027581 | 0.027581 | 0.0 | 2.74 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.09 Other | | 0.1202 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 802135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802135 -410.50729 -410.50729 17.713988 379.40067 -374.18097 47.922263 -410.50729 0 802200 -410.50744 -410.50744 -3.3317494 1.383104 -2.8552801 -8.5230723 -410.50744 0 802300 -410.50744 -410.50744 0.15287298 -0.13158275 0.27849002 0.31171167 -410.50744 0 802400 -410.50744 -410.50744 1.6388 2.8717928 0.88209994 1.1625072 -410.50744 0 802500 -410.50744 -410.50744 0.16749122 0.15633675 0.18394404 0.16219289 -410.50744 0 802600 -410.50744 -410.50744 0.063509289 0.069276497 0.056830608 0.064420761 -410.50744 0 802700 -410.50744 -410.50744 7.7358744e-05 -1.4074687e-05 -9.0960307e-05 0.00033711123 -410.50744 0 802800 -410.50744 -410.50744 1.9066013e-05 4.2899172e-05 0.00032443667 -0.0003101378 -410.50744 0 802810 -410.50744 -410.50744 3.5666915e-05 -2.8273952e-05 -0.00019842399 0.00033369868 -410.50744 0 Loop time of 0.869067 on 1 procs for 675 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.507289657 -410.507444447 -410.507444447 Force two-norm initial, final = 0.458159 3.34723e-07 Force max component initial, final = 0.32435 2.85276e-07 Final line search alpha, max atom move = 1 2.85276e-07 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74819 | 0.74819 | 0.74819 | 0.0 | 86.09 Neigh | 0.040539 | 0.040539 | 0.040539 | 0.0 | 4.66 Comm | 0.019335 | 0.019335 | 0.019335 | 0.0 | 2.22 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.07 Other | | 0.06024 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802810 -410.47905 -410.47905 130.53534 358.25808 -346.68239 380.03033 -410.47905 0 802900 -410.47986 -410.47986 -2.0272533 7.4505377 -0.18023748 -13.35206 -410.47986 0 803000 -410.47987 -410.47987 1.6165742 0.76629202 1.4137631 2.6696674 -410.47987 0 803100 -410.47987 -410.47987 -0.48923337 -2.4553385 -1.2134675 2.2011058 -410.47987 0 803200 -410.47987 -410.47987 -0.41858679 -1.0435737 -0.3581257 0.14593899 -410.47987 0 803300 -410.47987 -410.47987 0.015993246 0.036795876 -0.012205256 0.023389119 -410.47987 0 803400 -410.47987 -410.47987 0.041902019 -0.022180552 0.027314332 0.12057228 -410.47987 0 803500 -410.47987 -410.47987 0.12511477 0.14780636 0.17104697 0.056490992 -410.47987 0 803600 -410.47987 -410.47987 -0.00010113204 -9.8182152e-05 -0.00010325418 -0.00010195977 -410.47987 0 803700 -410.47987 -410.47987 -1.4642576e-08 -1.4311254e-08 2.7291498e-08 -5.6907971e-08 -410.47987 0 803751 -410.47987 -410.47987 2.9262804e-09 9.1975507e-09 8.070745e-10 -1.2257839e-09 -410.47987 0 Loop time of 1.95457 on 1 procs for 941 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.479050245 -410.479872444 -410.479872444 Force two-norm initial, final = 0.54584 9.98298e-12 Force max component initial, final = 0.324893 7.86216e-12 Final line search alpha, max atom move = 1 7.86216e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7104 | 1.7104 | 1.7104 | 0.0 | 87.51 Neigh | 0.059545 | 0.059545 | 0.059545 | 0.0 | 3.05 Comm | 0.02894 | 0.02894 | 0.02894 | 0.0 | 1.48 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.05 Other | | 0.1545 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 803751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803751 -410.42451 -410.42451 243.93382 303.59455 -298.32875 726.53566 -410.42451 0 803800 -410.42701 -410.42701 -6.5415086 -0.31782253 -25.495896 6.1891934 -410.42701 0 803900 -410.42709 -410.42709 18.246535 1.5275007 24.973004 28.239099 -410.42709 0 804000 -410.42709 -410.42709 2.8774793 4.2308027 6.1907247 -1.7890894 -410.42709 0 804100 -410.4271 -410.4271 4.5156409 0.84348758 8.3897349 4.3137001 -410.4271 0 804200 -410.4271 -410.4271 -0.088964456 0.95574167 -0.55246601 -0.67016903 -410.4271 0 804300 -410.4271 -410.4271 -0.23219104 0.072482351 -0.29148315 -0.47757233 -410.4271 0 804400 -410.4271 -410.4271 -0.30834481 -0.20063616 -0.70456387 -0.019834397 -410.4271 0 804500 -410.4271 -410.4271 0.017909472 0.026440244 0.014905678 0.012382492 -410.4271 0 804600 -410.4271 -410.4271 0.00019076938 0.0018367456 0.0025204242 -0.0037848616 -410.4271 0 804700 -410.4271 -410.4271 8.7346526e-06 0.00012503655 -6.8377679e-05 -3.0454911e-05 -410.4271 0 804800 -410.4271 -410.4271 4.7574261e-08 -8.4504045e-09 -1.7987985e-07 3.3105303e-07 -410.4271 0 804866 -410.4271 -410.4271 2.7889483e-09 4.0212289e-08 3.8593808e-08 -7.0439252e-08 -410.4271 0 Loop time of 1.94786 on 1 procs for 1115 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.424507132 -410.427099458 -410.427099458 Force two-norm initial, final = 0.746191 8.22183e-11 Force max component initial, final = 0.621191 6.02147e-11 Final line search alpha, max atom move = 1 6.02147e-11 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4629 | 1.4629 | 1.4629 | 0.0 | 75.10 Neigh | 0.089551 | 0.089551 | 0.089551 | 0.0 | 4.60 Comm | 0.10716 | 0.10716 | 0.10716 | 0.0 | 5.50 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.06 Other | | 0.2869 | | | 14.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 804866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804866 -410.3477 -410.3477 333.99253 219.65797 -237.37763 1019.6972 -410.3477 0 804900 -410.35225 -410.35225 -94.998682 -207.28076 3.2703164 -80.985606 -410.35225 0 805000 -410.35262 -410.35262 1.300552 16.492601 -16.44581 3.8548648 -410.35262 0 805100 -410.35262 -410.35262 0.43676668 1.0647398 1.1795175 -0.93395728 -410.35262 0 805200 -410.35262 -410.35262 -0.40525448 -0.20998048 0.78838023 -1.7941632 -410.35262 0 805300 -410.35263 -410.35263 0.36073867 0.19177394 0.57598536 0.31445669 -410.35263 0 805400 -410.35263 -410.35263 -0.0080133546 -0.0025762582 -0.01969323 -0.0017705749 -410.35263 0 805500 -410.35263 -410.35263 0.00051626096 0.0068619244 -0.0028750329 -0.0024381087 -410.35263 0 805600 -410.35263 -410.35263 0.00095604678 0.00048349419 0.0013866562 0.00099798996 -410.35263 0 805700 -410.35263 -410.35263 1.4387522e-09 2.035981e-08 6.4136422e-09 -2.2457195e-08 -410.35263 0 805770 -410.35263 -410.35263 -2.8113826e-09 -4.4847374e-09 -2.6236785e-09 -1.3257319e-09 -410.35263 0 Loop time of 1.50091 on 1 procs for 904 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.347701399 -410.352625322 -410.352625322 Force two-norm initial, final = 0.956646 7.41353e-12 Force max component initial, final = 0.872021 3.83639e-12 Final line search alpha, max atom move = 1 3.83639e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2693 | 1.2693 | 1.2693 | 0.0 | 84.57 Neigh | 0.035868 | 0.035868 | 0.035868 | 0.0 | 2.39 Comm | 0.030152 | 0.030152 | 0.030152 | 0.0 | 2.01 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.06 Other | | 0.1645 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805770 -410.25535 -410.25535 384.48815 117.39227 -172.71632 1208.7885 -410.25535 0 805800 -410.26186 -410.26186 -118.45346 -28.182204 -256.64356 -70.534612 -410.26186 0 805900 -410.26221 -410.26221 12.823596 18.106254 8.2973683 12.067165 -410.26221 0 806000 -410.26222 -410.26222 4.4067305 3.4615213 4.3394108 5.4192593 -410.26222 0 806100 -410.26222 -410.26222 0.46050465 0.64031632 -0.22643172 0.96762934 -410.26222 0 806200 -410.26222 -410.26222 0.027117279 0.14105458 -0.056912905 -0.00278984 -410.26222 0 806300 -410.26222 -410.26222 0.013505976 0.14479359 -0.055859286 -0.048416379 -410.26222 0 806400 -410.26222 -410.26222 0.012233879 0.018210385 0.0047626346 0.013728617 -410.26222 0 806500 -410.26222 -410.26222 -0.018870073 -0.016807525 -0.021743401 -0.018059293 -410.26222 0 806600 -410.26222 -410.26222 -5.6406691e-08 -2.5879941e-07 1.7335135e-06 -1.6439342e-06 -410.26222 0 806626 -410.26222 -410.26222 -1.4986295e-07 4.3712794e-07 9.0964627e-07 -1.7963631e-06 -410.26222 0 Loop time of 1.30088 on 1 procs for 856 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.25535233 -410.262218739 -410.262218739 Force two-norm initial, final = 1.10346 1.79386e-09 Force max component initial, final = 1.03401 1.53623e-09 Final line search alpha, max atom move = 1 1.53623e-09 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1046 | 1.1046 | 1.1046 | 0.0 | 84.91 Neigh | 0.035873 | 0.035873 | 0.035873 | 0.0 | 2.76 Comm | 0.044456 | 0.044456 | 0.044456 | 0.0 | 3.42 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.07 Other | | 0.1148 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806626 -410.15403 -410.15403 405.08656 20.372367 -109.81822 1304.7055 -410.15403 0 806700 -410.16196 -410.16196 -13.276189 -3.6090066 1.698024 -37.917585 -410.16196 0 806800 -410.162 -410.162 -5.8907062 -3.459828 -4.5554138 -9.6568768 -410.162 0 806900 -410.16201 -410.16201 -3.1353314 -3.2163611 -2.2722711 -3.9173619 -410.16201 0 807000 -410.16202 -410.16202 1.0234485 -1.9364417 5.5286514 -0.52186417 -410.16202 0 807100 -410.16202 -410.16202 -0.15774611 0.18754378 -0.22395851 -0.4368236 -410.16202 0 807200 -410.16202 -410.16202 -0.00066064746 -5.4027803e-05 -0.015986202 0.014058288 -410.16202 0 807300 -410.16202 -410.16202 -0.054125154 -0.086836948 -0.048858235 -0.026680279 -410.16202 0 807400 -410.16202 -410.16202 -9.4797589e-05 0.0013289516 -0.00082352066 -0.00078982371 -410.16202 0 807461 -410.16202 -410.16202 4.2542335e-07 -1.4129032e-07 -8.2848725e-06 9.7024329e-06 -410.16202 0 Loop time of 1.01937 on 1 procs for 835 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.154030228 -410.162023422 -410.162023422 Force two-norm initial, final = 1.18259 1.33284e-08 Force max component initial, final = 1.1164 8.30004e-09 Final line search alpha, max atom move = 1 8.30004e-09 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8586 | 0.8586 | 0.8586 | 0.0 | 84.23 Neigh | 0.039389 | 0.039389 | 0.039389 | 0.0 | 3.86 Comm | 0.029022 | 0.029022 | 0.029022 | 0.0 | 2.85 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.09 Other | | 0.09127 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 807461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807461 -410.04974 -410.04974 422.06647 -41.587853 -49.635279 1357.4225 -410.04974 0 807500 -410.05791 -410.05791 -192.47382 -40.023628 -185.33266 -352.06517 -410.05791 0 807600 -410.05822 -410.05822 4.1257479 5.5475992 -0.51972336 7.3493679 -410.05822 0 807700 -410.05822 -410.05822 2.0015731 3.1992913 1.4220618 1.3833661 -410.05822 0 807800 -410.05822 -410.05822 1.3909361 -0.37423901 2.1686969 2.3783504 -410.05822 0 807900 -410.05822 -410.05822 0.0098385239 -0.075225401 0.16024217 -0.055501196 -410.05822 0 807979 -410.05822 -410.05822 -0.00017217782 0.00123785 -0.0019602579 0.00020587442 -410.05822 0 Loop time of 0.803118 on 1 procs for 518 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.04973685 -410.058222832 -410.058222832 Force two-norm initial, final = 1.22815 5.17065e-06 Force max component initial, final = 1.16189 1.67845e-06 Final line search alpha, max atom move = 1 1.67845e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65134 | 0.65134 | 0.65134 | 0.0 | 81.10 Neigh | 0.036224 | 0.036224 | 0.036224 | 0.0 | 4.51 Comm | 0.047944 | 0.047944 | 0.047944 | 0.0 | 5.97 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.07 Other | | 0.06696 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 807979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807979 -409.94853 -409.94853 440.79345 -62.122858 2.7012835 1381.8019 -409.94853 0 808000 -409.95613 -409.95613 -11.372807 19.230828 -13.171133 -40.178115 -409.95613 0 808100 -409.95694 -409.95694 -14.010736 -17.190442 -10.608384 -14.233381 -409.95694 0 808200 -409.95695 -409.95695 0.91894737 0.99603396 0.75039825 1.0104099 -409.95695 0 808300 -409.95695 -409.95695 0.07356543 0.068744492 0.078871249 0.073080548 -409.95695 0 808400 -409.95695 -409.95695 0.0044487267 0.006297454 -0.010179714 0.017228441 -409.95695 0 808500 -409.95695 -409.95695 2.5580602e-07 2.9711136e-06 -3.7313763e-07 -1.8305579e-06 -409.95695 0 808538 -409.95695 -409.95695 3.7183852e-06 -8.0324414e-06 1.3196667e-05 5.9909296e-06 -409.95695 0 Loop time of 0.60268 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 = -409.948527293 -409.95695419 -409.95695419 Force two-norm initial, final = 1.24741 1.44081e-08 Force max component initial, final = 1.18316 1.13034e-08 Final line search alpha, max atom move = 1 1.13034e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4893 | 0.4893 | 0.4893 | 0.0 | 81.19 Neigh | 0.040205 | 0.040205 | 0.040205 | 0.0 | 6.67 Comm | 0.019149 | 0.019149 | 0.019149 | 0.0 | 3.18 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.10 Other | | 0.05332 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 808538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808538 -409.85553 -409.85553 437.91518 -70.058682 34.695107 1349.1091 -409.85553 0 808600 -409.86309 -409.86309 -23.14239 -40.456522 -24.601668 -4.3689794 -409.86309 0 808700 -409.8632 -409.8632 -2.8912747 -4.3674443 -2.2768074 -2.0295725 -409.8632 0 808800 -409.8632 -409.8632 -1.3419809 -1.8923399 -1.0230187 -1.1105841 -409.8632 0 808900 -409.86321 -409.86321 -0.39193864 -1.915812 1.0084226 -0.26842651 -409.86321 0 809000 -409.86321 -409.86321 0.35868555 0.15385299 0.83060083 0.091602812 -409.86321 0 809100 -409.86321 -409.86321 -0.001250695 0.016229374 -0.036635172 0.016653713 -409.86321 0 809200 -409.86321 -409.86321 -0.00031720382 -0.00085883755 -0.00010455965 1.1785723e-05 -409.86321 0 809300 -409.86321 -409.86321 -5.9372724e-07 -4.0854946e-06 -4.2670486e-06 6.5713615e-06 -409.86321 0 809400 -409.86321 -409.86321 -1.4162226e-08 -2.7065336e-08 -1.7790945e-08 2.3696018e-09 -409.86321 0 809425 -409.86321 -409.86321 7.8481326e-09 -5.1031185e-10 4.3505923e-09 1.9704117e-08 -409.86321 0 Loop time of 1.0595 on 1 procs for 887 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.85553461 -409.863206986 -409.863206986 Force two-norm initial, final = 1.21542 1.7528e-11 Force max component initial, final = 1.1556 1.68754e-11 Final line search alpha, max atom move = 1 1.68754e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88658 | 0.88658 | 0.88658 | 0.0 | 83.68 Neigh | 0.047651 | 0.047651 | 0.047651 | 0.0 | 4.50 Comm | 0.043098 | 0.043098 | 0.043098 | 0.0 | 4.07 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.08 Other | | 0.08109 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 809425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809425 -409.85937 -409.85937 20.294672 4.6413662 -11.338197 67.580848 -409.85937 0 809500 -409.85939 -409.85939 -2.0855408 0.24961198 -6.1541648 -0.3520696 -409.85939 0 809600 -409.85939 -409.85939 -0.17237694 -0.22535036 -0.08540656 -0.20637389 -409.85939 0 809700 -409.85939 -409.85939 -0.0089730667 -0.0039368725 -0.011109675 -0.011872652 -409.85939 0 809757 -409.85939 -409.85939 0.00019993289 0.00077362957 0.00012121929 -0.00029505018 -409.85939 0 Loop time of 0.678831 on 1 procs for 332 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.85936993 -409.859385178 -409.859385178 Force two-norm initial, final = 0.060573 7.78577e-07 Force max component initial, final = 0.057909 6.62924e-07 Final line search alpha, max atom move = 1 6.62924e-07 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57545 | 0.57545 | 0.57545 | 0.0 | 84.77 Neigh | 0.0040622 | 0.0040622 | 0.0040622 | 0.0 | 0.60 Comm | 0.0098755 | 0.0098755 | 0.0098755 | 0.0 | 1.45 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.05 Other | | 0.08901 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809757 -409.76962 -409.76962 396.96647 -93.924641 42.869947 1241.9541 -409.76962 0 809800 -409.77575 -409.77575 24.89495 112.00211 2.5014373 -39.818695 -409.77575 0 809900 -409.7759 -409.7759 8.0375813 1.8207259 -0.015798643 22.307817 -409.7759 0 810000 -409.77592 -409.77592 -5.8564603 -13.948498 -1.1425311 -2.4783516 -409.77592 0 810100 -409.77592 -409.77592 2.2612547 2.5713816 -1.5048071 5.7171894 -409.77592 0 810200 -409.77592 -409.77592 0.51170011 1.0833889 0.75475053 -0.30303915 -409.77592 0 810300 -409.77592 -409.77592 0.17932103 0.058124344 0.11454006 0.36529868 -409.77592 0 810400 -409.77592 -409.77592 0.051603392 0.076375906 0.057812214 0.020622057 -409.77592 0 810500 -409.77592 -409.77592 0.00079338451 -0.0014587479 0.0034348542 0.00040404721 -409.77592 0 810600 -409.77592 -409.77592 -9.3541483e-07 -3.0573411e-07 -7.4527981e-07 -1.7552306e-06 -409.77592 0 810609 -409.77592 -409.77592 -3.4146058e-07 -4.7591393e-07 -1.2861314e-06 7.3766358e-07 -409.77592 0 Loop time of 1.03002 on 1 procs for 852 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.769616877 -409.77591972 -409.77591972 Force two-norm initial, final = 1.11898 1.45419e-09 Force max component initial, final = 1.06423 1.10242e-09 Final line search alpha, max atom move = 1 1.10242e-09 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82121 | 0.82121 | 0.82121 | 0.0 | 79.73 Neigh | 0.064954 | 0.064954 | 0.064954 | 0.0 | 6.31 Comm | 0.043208 | 0.043208 | 0.043208 | 0.0 | 4.19 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.013555 | 0.013555 | 0.013555 | 0.0 | 1.32 Other | | 0.0869 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 810609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810609 -409.69824 -409.69824 319.09093 -140.84792 29.328276 1068.7924 -409.69824 0 810700 -409.70286 -409.70286 -59.971727 -99.55539 -28.848794 -51.510999 -409.70286 0 810800 -409.70287 -409.70287 3.5307552 1.842437 5.2796998 3.4701287 -409.70287 0 810900 -409.70287 -409.70287 -0.037979039 0.28704913 1.0630768 -1.4640631 -409.70287 0 811000 -409.70288 -409.70288 -0.026355282 0.049271584 -0.055216279 -0.073121151 -409.70288 0 811100 -409.70288 -409.70288 0.05914485 0.049575137 0.1215946 0.0062648125 -409.70288 0 811200 -409.70288 -409.70288 0.00020161233 -0.0073344838 0.0026607642 0.0052785566 -409.70288 0 811300 -409.70288 -409.70288 5.9193688e-06 0.00095470639 -0.0032777412 0.0023407929 -409.70288 0 811400 -409.70288 -409.70288 -2.2293542e-07 -2.7256725e-06 3.0810885e-06 -1.0242223e-06 -409.70288 0 811476 -409.70288 -409.70288 -5.6572404e-08 -7.1203405e-08 -3.7737737e-08 -6.077607e-08 -409.70288 0 Loop time of 1.0717 on 1 procs for 867 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.69823606 -409.702875204 -409.702875204 Force two-norm initial, final = 0.967868 9.15629e-11 Force max component initial, final = 0.916162 6.10619e-11 Final line search alpha, max atom move = 1 6.10619e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.873 | 0.873 | 0.873 | 0.0 | 81.46 Neigh | 0.054355 | 0.054355 | 0.054355 | 0.0 | 5.07 Comm | 0.026484 | 0.026484 | 0.026484 | 0.0 | 2.47 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.08 Other | | 0.1169 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 811476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811476 -409.63663 -409.63663 253.97176 -145.84373 19.984991 887.77401 -409.63663 0 811500 -409.63961 -409.63961 87.016843 -14.513562 53.178018 222.38607 -409.63961 0 811600 -409.63986 -409.63986 -12.243427 -12.810051 -22.022707 -1.8975225 -409.63986 0 811700 -409.63986 -409.63986 -1.7487684 -2.4322413 0.15089743 -2.9649614 -409.63986 0 811800 -409.63986 -409.63986 -0.58220174 -1.1040117 -0.29282913 -0.34976437 -409.63986 0 811900 -409.63986 -409.63986 -0.012396928 -0.050670305 0.030982489 -0.01750297 -409.63986 0 812000 -409.63986 -409.63986 -0.0029913946 -0.006114268 0.00016034857 -0.0030202642 -409.63986 0 812027 -409.63986 -409.63986 -0.00028633798 -4.7245992e-05 -0.00027945601 -0.00053231193 -409.63986 0 Loop time of 0.655739 on 1 procs for 551 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.636631995 -409.639862566 -409.639862566 Force two-norm initial, final = 0.807872 6.35473e-07 Force max component initial, final = 0.761207 4.56377e-07 Final line search alpha, max atom move = 1 4.56377e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56205 | 0.56205 | 0.56205 | 0.0 | 85.71 Neigh | 0.027322 | 0.027322 | 0.027322 | 0.0 | 4.17 Comm | 0.017188 | 0.017188 | 0.017188 | 0.0 | 2.62 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.09 Other | | 0.04849 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 812027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812027 -409.58501 -409.58501 213.6364 -95.349726 19.892868 716.36604 -409.58501 0 812100 -409.58714 -409.58714 -3.647859 4.9515165 -27.284911 11.389818 -409.58714 0 812200 -409.58715 -409.58715 12.646898 7.1272874 12.820953 17.992454 -409.58715 0 812300 -409.58715 -409.58715 -0.35054562 -0.60613347 -0.41121915 -0.034284233 -409.58715 0 812400 -409.58715 -409.58715 -0.095281789 -0.090530019 0.1111139 -0.30642924 -409.58715 0 812500 -409.58715 -409.58715 -0.0016663211 -0.001545655 -0.001970205 -0.0014831032 -409.58715 0 812600 -409.58715 -409.58715 -7.3559522e-06 3.0697818e-05 -2.2782521e-05 -2.9983153e-05 -409.58715 0 812700 -409.58715 -409.58715 -2.3944167e-07 1.7156958e-07 -2.5863913e-07 -6.3125545e-07 -409.58715 0 812800 -409.58715 -409.58715 -1.6375086e-07 -1.4771875e-07 -2.6825076e-07 -7.5283057e-08 -409.58715 0 812837 -409.58715 -409.58715 -1.1051215e-10 9.4930164e-10 8.8609252e-10 -2.1669306e-09 -409.58715 0 Loop time of 1.1004 on 1 procs for 810 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.585006498 -409.587151026 -409.587151026 Force two-norm initial, final = 0.64991 2.84761e-12 Force max component initial, final = 0.614375 1.85831e-12 Final line search alpha, max atom move = 1 1.85831e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95458 | 0.95458 | 0.95458 | 0.0 | 86.75 Neigh | 0.02032 | 0.02032 | 0.02032 | 0.0 | 1.85 Comm | 0.024045 | 0.024045 | 0.024045 | 0.0 | 2.19 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.08 Other | | 0.1005 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 812837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812837 -409.54428 -409.54428 179.09497 -29.541411 19.82149 547.00482 -409.54428 0 812900 -409.54555 -409.54555 30.060523 10.679245 47.450319 32.052006 -409.54555 0 813000 -409.54557 -409.54557 0.70111438 1.3238619 0.46171767 0.31776353 -409.54557 0 813100 -409.54557 -409.54557 0.49851017 0.026723859 0.58284025 0.88596639 -409.54557 0 813200 -409.54557 -409.54557 -0.18852792 -0.18320745 -0.17431291 -0.20806341 -409.54557 0 813300 -409.54557 -409.54557 6.2945237e-05 -5.0371568e-05 -0.00019186815 0.00043107543 -409.54557 0 813392 -409.54557 -409.54557 1.3005691e-06 1.1133629e-06 1.1382075e-06 1.6501367e-06 -409.54557 0 Loop time of 0.564698 on 1 procs for 555 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.544283355 -409.54557198 -409.54557198 Force two-norm initial, final = 0.49371 2.50995e-09 Force max component initial, final = 0.469218 1.41545e-09 Final line search alpha, max atom move = 1 1.41545e-09 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47727 | 0.47727 | 0.47727 | 0.0 | 84.52 Neigh | 0.021012 | 0.021012 | 0.021012 | 0.0 | 3.72 Comm | 0.016642 | 0.016642 | 0.016642 | 0.0 | 2.95 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.09 Other | | 0.04914 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 813392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813392 -409.51558 -409.51558 131.27814 8.6535353 13.110896 372.07 -409.51558 0 813400 -409.51607 -409.51607 195.06736 110.80204 177.22038 297.17967 -409.51607 0 813500 -409.5162 -409.5162 -9.4331832 -6.754437 -13.232037 -8.3130758 -409.5162 0 813600 -409.5162 -409.5162 0.63917005 1.0088917 0.063028684 0.8455898 -409.5162 0 813700 -409.5162 -409.5162 0.00021972214 0.0002175714 -0.0006108231 0.0010524181 -409.5162 0 813800 -409.5162 -409.5162 0.00014210115 0.0003121028 3.2941792e-05 8.1258865e-05 -409.5162 0 813896 -409.5162 -409.5162 1.0784276e-08 2.846185e-08 -1.6480741e-09 5.5390539e-09 -409.5162 0 Loop time of 1.01599 on 1 procs for 504 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.515581976 -409.516204003 -409.516204003 Force two-norm initial, final = 0.336007 2.59524e-11 Force max component initial, final = 0.319214 2.44217e-11 Final line search alpha, max atom move = 1 2.44217e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88502 | 0.88502 | 0.88502 | 0.0 | 87.11 Neigh | 0.029285 | 0.029285 | 0.029285 | 0.0 | 2.88 Comm | 0.027898 | 0.027898 | 0.027898 | 0.0 | 2.75 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.05 Other | | 0.07318 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 813896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813896 -409.50005 -409.50005 69.632886 14.278289 1.0275742 193.5928 -409.50005 0 813900 -409.50013 -409.50013 -121.62436 -265.68526 -218.78602 119.59819 -409.50013 0 814000 -409.50023 -409.50023 -0.94898344 -0.93656615 -0.9874827 -0.92290148 -409.50023 0 814100 -409.50023 -409.50023 -0.016755505 -0.076382041 -0.038358873 0.0644744 -409.50023 0 814200 -409.50024 -409.50024 -0.032476369 -0.040569605 -0.029795533 -0.02706397 -409.50024 0 814269 -409.50024 -409.50024 -0.0074122696 0.049187572 0.042950609 -0.11437499 -409.50024 0 Loop time of 0.580588 on 1 procs for 373 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.500054085 -409.500235007 -409.500235007 Force two-norm initial, final = 0.17568 0.00011416 Force max component initial, final = 0.166112 9.81396e-05 Final line search alpha, max atom move = 1 9.81396e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45579 | 0.45579 | 0.45579 | 0.0 | 78.51 Neigh | 0.042736 | 0.042736 | 0.042736 | 0.0 | 7.36 Comm | 0.025807 | 0.025807 | 0.025807 | 0.0 | 4.44 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.08 Other | | 0.0557 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814269 -409.4986 -409.4986 6.8352444 13.203143 -11.751193 19.053783 -409.4986 0 814300 -409.49861 -409.49861 -0.10128628 -9.2364 3.5327023 5.3998388 -409.49861 0 814400 -409.49861 -409.49861 0.26345789 0.41077227 -0.19722618 0.57682759 -409.49861 0 814500 -409.49861 -409.49861 0.073176167 0.025090068 0.2278966 -0.033458169 -409.49861 0 814600 -409.49861 -409.49861 0.039112147 0.065551464 -0.048436261 0.10022124 -409.49861 0 814700 -409.49861 -409.49861 -9.8873613e-05 0.0038661083 -0.0048674993 0.00070477013 -409.49861 0 814800 -409.49861 -409.49861 4.620493e-05 3.6824576e-05 3.7133169e-05 6.4657045e-05 -409.49861 0 814900 -409.49861 -409.49861 5.017063e-08 -4.2195305e-08 3.4028484e-08 1.5867871e-07 -409.49861 0 814949 -409.49861 -409.49861 -9.1425561e-09 1.6096382e-08 -3.3023293e-08 -1.0500758e-08 -409.49861 0 Loop time of 1.02809 on 1 procs for 680 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.498600165 -409.498611128 -409.498611128 Force two-norm initial, final = 0.0263841 3.37269e-11 Force max component initial, final = 0.0163502 2.8338e-11 Final line search alpha, max atom move = 1 2.8338e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87792 | 0.87792 | 0.87792 | 0.0 | 85.39 Neigh | 0.0038128 | 0.0038128 | 0.0038128 | 0.0 | 0.37 Comm | 0.039055 | 0.039055 | 0.039055 | 0.0 | 3.80 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.08 Other | | 0.1063 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814949 -409.51122 -409.51122 -55.805398 9.3974668 -25.004814 -151.80885 -409.51122 0 815000 -409.51133 -409.51133 -1.5944044 -1.9490662 -1.1203916 -1.7137554 -409.51133 0 815100 -409.51134 -409.51134 0.78344093 0.9365305 0.43274125 0.98105106 -409.51134 0 815184 -409.51134 -409.51134 3.8465724e-05 -0.0013878977 -0.0016661945 0.0031694894 -409.51134 0 Loop time of 0.308348 on 1 procs for 235 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.511218766 -409.511337279 -409.511337279 Force two-norm initial, final = 0.139596 6.46085e-06 Force max component initial, final = 0.130269 2.71977e-06 Final line search alpha, max atom move = 1 2.71977e-06 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.258 | 0.258 | 0.258 | 0.0 | 83.67 Neigh | 0.01186 | 0.01186 | 0.01186 | 0.0 | 3.85 Comm | 0.0093563 | 0.0093563 | 0.0093563 | 0.0 | 3.03 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.02 Modify | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.11 Other | | 0.02874 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 815184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815184 -409.53694 -409.53694 -119.07434 4.4567092 -38.374727 -323.30499 -409.53694 0 815200 -409.53738 -409.53738 -7.7652233 -1.2457593 -16.077661 -5.9722499 -409.53738 0 815300 -409.53743 -409.53743 1.3222201 1.3711575 2.4912509 0.10425187 -409.53743 0 815400 -409.53743 -409.53743 0.68679635 0.40214804 0.64741323 1.0108278 -409.53743 0 815500 -409.53743 -409.53743 -0.13755666 -0.26232373 -0.17210262 0.021756354 -409.53743 0 815600 -409.53743 -409.53743 0.034975861 0.051505775 0.018351939 0.03506987 -409.53743 0 815700 -409.53743 -409.53743 9.1920665e-07 2.318345e-05 -1.8809517e-05 -1.6163129e-06 -409.53743 0 815800 -409.53743 -409.53743 -1.4437605e-09 1.9774171e-08 -5.6711861e-09 -1.8434266e-08 -409.53743 0 815869 -409.53743 -409.53743 8.4424555e-09 2.7458301e-08 -2.782514e-09 6.5157926e-10 -409.53743 0 Loop time of 1.04265 on 1 procs for 685 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.536935432 -409.537434491 -409.537434491 Force two-norm initial, final = 0.29369 2.48571e-11 Force max component initial, final = 0.277417 2.35578e-11 Final line search alpha, max atom move = 1 2.35578e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89793 | 0.89793 | 0.89793 | 0.0 | 86.12 Neigh | 0.01693 | 0.01693 | 0.01693 | 0.0 | 1.62 Comm | 0.024346 | 0.024346 | 0.024346 | 0.0 | 2.34 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.07 Other | | 0.1025 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 815869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815869 -409.57464 -409.57464 -172.74734 24.08727 -47.116544 -495.21274 -409.57464 0 815900 -409.57569 -409.57569 -32.419648 -30.61661 -57.577319 -9.0650163 -409.57569 0 816000 -409.57577 -409.57577 -1.6340797 -2.9353911 -0.52680394 -1.4400441 -409.57577 0 816100 -409.57577 -409.57577 -0.91086637 -0.56697475 -0.69983524 -1.4657891 -409.57577 0 816200 -409.57577 -409.57577 -0.97308459 -0.37583829 -1.0442396 -1.4991759 -409.57577 0 816300 -409.57577 -409.57577 0.019428881 -0.042374266 -0.024802472 0.12546338 -409.57577 0 816400 -409.57577 -409.57577 0.00028681302 -0.0021170027 -0.0033683737 0.0063458155 -409.57577 0 816500 -409.57577 -409.57577 0.0013088399 -0.00094424144 -0.0010024816 0.0058732427 -409.57577 0 816600 -409.57577 -409.57577 -3.2212826e-07 2.7451572e-05 7.9048264e-05 -0.00010746622 -409.57577 0 816700 -409.57577 -409.57577 -4.1806199e-08 -2.5836481e-08 -7.0235212e-08 -2.9346906e-08 -409.57577 0 816755 -409.57577 -409.57577 -4.706275e-09 -4.5378203e-09 -4.8636207e-09 -4.7173839e-09 -409.57577 0 Loop time of 1.25491 on 1 procs for 886 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.574638134 -409.575770122 -409.575770122 Force two-norm initial, final = 0.447892 7.23052e-12 Force max component initial, final = 0.424875 4.17224e-12 Final line search alpha, max atom move = 1 4.17224e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0407 | 1.0407 | 1.0407 | 0.0 | 82.93 Neigh | 0.029655 | 0.029655 | 0.029655 | 0.0 | 2.36 Comm | 0.029394 | 0.029394 | 0.029394 | 0.0 | 2.34 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.08 Other | | 0.1539 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 816755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816755 -409.62364 -409.62364 -213.54546 74.283745 -46.54285 -668.37727 -409.62364 0 816800 -409.62558 -409.62558 2.2744586 7.6803899 -20.113725 19.256711 -409.62558 0 816900 -409.62564 -409.62564 -2.719671 -6.1721603 -0.0093503528 -1.9775022 -409.62564 0 817000 -409.62564 -409.62564 -2.394147 0.9196273 -3.2792798 -4.8227886 -409.62564 0 817100 -409.62564 -409.62564 -0.42391674 -1.0771675 -0.35578934 0.16120658 -409.62564 0 817200 -409.62564 -409.62564 -0.062910969 -0.052748393 -0.080915205 -0.05506931 -409.62564 0 817300 -409.62564 -409.62564 -0.00038710182 -1.0697679e-05 -0.0012480399 9.7432158e-05 -409.62564 0 817400 -409.62564 -409.62564 -0.0028343064 -0.0011715825 -0.0022953181 -0.0050360187 -409.62564 0 817500 -409.62564 -409.62564 -7.3638792e-05 -0.00011448738 -9.0214644e-05 -1.621435e-05 -409.62564 0 817575 -409.62564 -409.62564 7.5436464e-08 1.7830665e-07 2.1758574e-08 2.624417e-08 -409.62564 0 Loop time of 0.99263 on 1 procs for 820 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.623640325 -409.625642668 -409.625642668 Force two-norm initial, final = 0.60418 1.5746e-10 Force max component initial, final = 0.573347 1.52909e-10 Final line search alpha, max atom move = 1 1.52909e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85626 | 0.85626 | 0.85626 | 0.0 | 86.26 Neigh | 0.023943 | 0.023943 | 0.023943 | 0.0 | 2.41 Comm | 0.024775 | 0.024775 | 0.024775 | 0.0 | 2.50 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.08 Other | | 0.0867 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817575 -409.68374 -409.68374 -253.91342 121.20768 -40.378606 -842.56933 -409.68374 0 817600 -409.68659 -409.68659 25.241852 55.660158 34.031989 -13.966591 -409.68659 0 817700 -409.68686 -409.68686 2.7518024 9.5738818 -9.0762835 7.7578089 -409.68686 0 817800 -409.68687 -409.68687 -0.12415518 0.081892996 -0.53683252 0.082474002 -409.68687 0 817900 -409.68687 -409.68687 -0.667456 -0.77616154 -0.22673663 -0.99946984 -409.68687 0 818000 -409.68687 -409.68687 -0.00070953114 -0.007962425 0.0025142122 0.0033196194 -409.68687 0 818100 -409.68687 -409.68687 -5.4158574e-05 -4.4752606e-05 -9.3873881e-05 -2.3849235e-05 -409.68687 0 818200 -409.68687 -409.68687 -1.6967265e-08 -6.7970017e-08 -1.1624712e-07 1.3331534e-07 -409.68687 0 818300 -409.68687 -409.68687 3.6627064e-08 4.9766346e-08 2.0951638e-08 3.9163207e-08 -409.68687 0 818375 -409.68687 -409.68687 -1.0925424e-08 -1.6694849e-08 -1.3803186e-08 -2.2782367e-09 -409.68687 0 Loop time of 0.955444 on 1 procs for 800 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.683744454 -409.686871803 -409.686871803 Force two-norm initial, final = 0.761791 1.9212e-11 Force max component initial, final = 0.722618 1.43125e-11 Final line search alpha, max atom move = 1 1.43125e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80587 | 0.80587 | 0.80587 | 0.0 | 84.35 Neigh | 0.041056 | 0.041056 | 0.041056 | 0.0 | 4.30 Comm | 0.037168 | 0.037168 | 0.037168 | 0.0 | 3.89 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.09 Other | | 0.07038 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818375 -409.75526 -409.75526 -307.56521 126.15271 -38.587808 -1010.2605 -409.75526 0 818400 -409.75938 -409.75938 -124.74329 -26.809014 -162.68585 -184.735 -409.75938 0 818500 -409.75976 -409.75976 -8.1931657 -11.988038 -10.80634 -1.7851186 -409.75976 0 818600 -409.75977 -409.75977 0.56457066 0.44939384 0.48283378 0.76148437 -409.75977 0 818700 -409.75977 -409.75977 0.091646093 0.080083077 0.008910192 0.18594501 -409.75977 0 818800 -409.75977 -409.75977 0.73952435 0.8307287 0.3039126 1.0839318 -409.75977 0 818900 -409.75977 -409.75977 0.0016347709 0.0041609044 0.0068512067 -0.0061077985 -409.75977 0 819000 -409.75977 -409.75977 -0.0087916262 -0.0099148407 -0.003021263 -0.013438775 -409.75977 0 819100 -409.75977 -409.75977 -3.5874048e-06 -2.3917442e-05 -2.1441124e-05 3.4596352e-05 -409.75977 0 819200 -409.75977 -409.75977 1.410052e-09 1.3095581e-08 4.5540898e-09 -1.3419515e-08 -409.75977 0 819237 -409.75977 -409.75977 1.0121324e-08 2.6568202e-08 1.0328766e-08 -6.5329965e-09 -409.75977 0 Loop time of 0.937532 on 1 procs for 862 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 = -409.755264087 -409.759772171 -409.759772171 Force two-norm initial, final = 0.910108 2.69598e-11 Force max component initial, final = 0.866213 2.27692e-11 Final line search alpha, max atom move = 1 2.27692e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76426 | 0.76426 | 0.76426 | 0.0 | 81.52 Neigh | 0.054694 | 0.054694 | 0.054694 | 0.0 | 5.83 Comm | 0.027429 | 0.027429 | 0.027429 | 0.0 | 2.93 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.09 Other | | 0.09013 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 125 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 : 819237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819237 -409.83896 -409.83896 -372.44529 85.070384 -44.588848 -1157.8174 -409.83896 0 819300 -409.84489 -409.84489 -12.048042 -44.280513 -18.389786 26.526173 -409.84489 0 819400 -409.845 -409.845 4.0947227 5.9941365 2.1475681 4.1424634 -409.845 0 819500 -409.845 -409.845 0.92239834 -0.81214595 3.6225128 -0.043171824 -409.845 0 819600 -409.84501 -409.84501 -0.053337347 -0.12590125 -0.17160781 0.13749702 -409.84501 0 819700 -409.84501 -409.84501 -0.00052604324 -0.00017422013 -0.0012151781 -0.0001887315 -409.84501 0 819800 -409.84501 -409.84501 -5.5314696e-05 -5.7977743e-05 -4.0263673e-05 -6.7702672e-05 -409.84501 0 819900 -409.84501 -409.84501 -1.4843027e-07 -1.9210894e-07 -7.5182955e-08 -1.7799892e-07 -409.84501 0 819943 -409.84501 -409.84501 8.577339e-08 9.1234248e-08 6.6583951e-08 9.9501972e-08 -409.84501 0 Loop time of 0.727956 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 = -409.838961636 -409.845005276 -409.845005276 Force two-norm initial, final = 1.03878 1.31611e-10 Force max component initial, final = 0.992423 8.52995e-11 Final line search alpha, max atom move = 1 8.52995e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60856 | 0.60856 | 0.60856 | 0.0 | 83.60 Neigh | 0.035483 | 0.035483 | 0.035483 | 0.0 | 4.87 Comm | 0.021751 | 0.021751 | 0.021751 | 0.0 | 2.99 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.09 Other | | 0.06135 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 77 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819943 -409.93527 -409.93527 -422.1023 42.176188 -43.021401 -1265.4617 -409.93527 0 820000 -409.94259 -409.94259 6.8015988 -58.38779 24.240989 54.551597 -409.94259 0 820100 -409.9427 -409.9427 0.20471795 -0.37500163 1.6030345 -0.61387898 -409.9427 0 820200 -409.9427 -409.9427 0.98998656 1.846904 -1.2357109 2.3587665 -409.9427 0 820300 -409.9427 -409.9427 0.52357743 0.55759319 0.59815667 0.41498244 -409.9427 0 820400 -409.9427 -409.9427 0.0061611087 0.0056459361 0.0062858092 0.0065515808 -409.9427 0 820500 -409.9427 -409.9427 2.98701e-05 -0.00010270617 0.00025450484 -6.2188365e-05 -409.9427 0 820600 -409.9427 -409.9427 1.9827721e-06 3.7534072e-06 -1.3051617e-05 1.5246526e-05 -409.9427 0 820629 -409.9427 -409.9427 -1.1463313e-07 9.4686858e-08 -5.0168524e-08 -3.8841773e-07 -409.9427 0 Loop time of 0.787888 on 1 procs for 686 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 = -409.935266446 -409.942700876 -409.942700876 Force two-norm initial, final = 1.13462 1.53427e-09 Force max component initial, final = 1.08429 3.95605e-10 Final line search alpha, max atom move = 1 3.95605e-10 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67104 | 0.67104 | 0.67104 | 0.0 | 85.17 Neigh | 0.029188 | 0.029188 | 0.029188 | 0.0 | 3.70 Comm | 0.022027 | 0.022027 | 0.022027 | 0.0 | 2.80 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.09 Other | | 0.06479 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820629 -410.04269 -410.04269 -435.11968 26.269615 -16.460678 -1315.168 -410.04269 0 820700 -410.05089 -410.05089 37.766028 -24.677888 92.449315 45.526656 -410.05089 0 820800 -410.05099 -410.05099 2.3935065 0.62673161 3.1096473 3.4441407 -410.05099 0 820900 -410.05099 -410.05099 1.4549817 1.3603613 1.8208123 1.1837715 -410.05099 0 821000 -410.05099 -410.05099 0.42245577 0.57387484 0.35113717 0.34235531 -410.05099 0 821100 -410.05099 -410.05099 0.033195218 -0.048159917 0.13448776 0.013257816 -410.05099 0 821200 -410.05099 -410.05099 0.035545975 0.11321559 -0.040558898 0.033981233 -410.05099 0 821300 -410.05099 -410.05099 8.7245681e-05 -0.00034347086 0.00013434826 0.00047085964 -410.05099 0 821400 -410.05099 -410.05099 1.1620697e-09 1.5605365e-08 -1.1610039e-08 -5.0911718e-10 -410.05099 0 821448 -410.05099 -410.05099 -4.701446e-09 2.6998359e-09 -1.5068846e-08 -1.735328e-09 -410.05099 0 Loop time of 1.30325 on 1 procs for 819 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.042688601 -410.050991477 -410.050991477 Force two-norm initial, final = 1.18065 2.03361e-11 Force max component initial, final = 1.12643 1.29013e-11 Final line search alpha, max atom move = 1 1.29013e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0891 | 1.0891 | 1.0891 | 0.0 | 83.57 Neigh | 0.065447 | 0.065447 | 0.065447 | 0.0 | 5.02 Comm | 0.038942 | 0.038942 | 0.038942 | 0.0 | 2.99 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.07 Other | | 0.1087 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 821448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821448 -410.15688 -410.15688 -412.64629 22.134858 35.303664 -1295.3774 -410.15688 0 821500 -410.16496 -410.16496 -76.695695 -71.986236 -79.758714 -78.342135 -410.16496 0 821600 -410.16526 -410.16526 -0.0093938115 -17.429884 20.603827 -3.202124 -410.16526 0 821700 -410.16528 -410.16528 -2.5819761 0.025349584 -4.6751568 -3.096121 -410.16528 0 821800 -410.16528 -410.16528 -0.073926541 -0.39823342 0.21081879 -0.03436499 -410.16528 0 821900 -410.16528 -410.16528 -0.14930563 0.13263251 -0.26256199 -0.31798742 -410.16528 0 822000 -410.16528 -410.16528 -0.19531555 -0.053961366 -0.33816654 -0.19381876 -410.16528 0 822100 -410.16528 -410.16528 -0.029999043 -0.025444968 -0.05475801 -0.0097941505 -410.16528 0 822123 -410.16528 -410.16528 0.032830072 0.043981056 0.037638258 0.016870903 -410.16528 0 Loop time of 0.849367 on 1 procs for 675 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.156880903 -410.165277896 -410.165277896 Force two-norm initial, final = 1.16631 8.57328e-05 Force max component initial, final = 1.10904 3.76331e-05 Final line search alpha, max atom move = 1 3.76331e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63344 | 0.63344 | 0.63344 | 0.0 | 74.58 Neigh | 0.12809 | 0.12809 | 0.12809 | 0.0 | 15.08 Comm | 0.024785 | 0.024785 | 0.024785 | 0.0 | 2.92 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.08 Other | | 0.06219 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 152 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822123 -410.27102 -410.27102 -367.04785 2.6752695 100.97718 -1204.796 -410.27102 0 822200 -410.2785 -410.2785 45.653856 -27.767714 50.672161 114.05712 -410.2785 0 822300 -410.27868 -410.27868 -0.30070415 -2.2459337 -0.23814352 1.5819648 -410.27868 0 822400 -410.27868 -410.27868 0.32263703 -0.20925071 -0.49414499 1.6713068 -410.27868 0 822500 -410.27868 -410.27868 0.16947155 0.21915149 0.16904297 0.12022019 -410.27868 0 822600 -410.27868 -410.27868 2.9823833e-05 0.00043948333 -0.00025538218 -9.4629653e-05 -410.27868 0 822700 -410.27868 -410.27868 5.8408475e-05 0.00014820849 2.9273676e-05 -2.2567417e-06 -410.27868 0 822800 -410.27868 -410.27868 4.8687719e-07 5.7640547e-07 4.8356761e-07 4.0065849e-07 -410.27868 0 822810 -410.27868 -410.27868 3.3820654e-07 3.0804369e-07 4.1192802e-07 2.946479e-07 -410.27868 0 Loop time of 0.870847 on 1 procs for 687 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.271024346 -410.278680608 -410.278680608 Force two-norm initial, final = 1.09148 5.08738e-10 Force max component initial, final = 1.03111 3.52413e-10 Final line search alpha, max atom move = 1 3.52413e-10 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66546 | 0.66546 | 0.66546 | 0.0 | 76.42 Neigh | 0.11664 | 0.11664 | 0.11664 | 0.0 | 13.39 Comm | 0.024528 | 0.024528 | 0.024528 | 0.0 | 2.82 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.08 Other | | 0.06341 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 Neighbor list builds = 151 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 : 822810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822810 -410.3769 -410.3769 -308.29663 -44.649867 169.25898 -1049.499 -410.3769 0 822900 -410.38306 -410.38306 26.6814 1.0738921 47.041147 31.92916 -410.38306 0 823000 -410.38307 -410.38307 -1.6161635 -1.6230994 0.12271413 -3.3481053 -410.38307 0 823100 -410.38307 -410.38307 -1.2522857 -1.8537824 -2.3079689 0.40489407 -410.38307 0 823200 -410.38307 -410.38307 -0.3280881 -0.28977066 1.7325403 -2.4270339 -410.38307 0 823300 -410.38307 -410.38307 -1.3293181 -1.3724127 -2.0258075 -0.58973405 -410.38307 0 823400 -410.38307 -410.38307 -0.27466883 -0.22748801 -0.56432316 -0.032195319 -410.38307 0 823500 -410.38307 -410.38307 -0.20434038 0.17848881 -0.54743933 -0.2440706 -410.38307 0 823600 -410.38307 -410.38307 -0.0064805647 -0.078892929 0.058561693 0.00088954176 -410.38307 0 823700 -410.38307 -410.38307 0.0011322124 0.0028306014 0.0033669352 -0.0028008996 -410.38307 0 823800 -410.38307 -410.38307 -7.7809213e-05 -0.00012876503 -6.7996268e-05 -3.6666342e-05 -410.38307 0 823900 -410.38307 -410.38307 2.4607209e-08 1.0031697e-06 -6.2871387e-07 -3.0063418e-07 -410.38307 0 823946 -410.38307 -410.38307 6.6540288e-09 7.3161139e-09 -2.5170758e-09 1.5163048e-08 -410.38307 0 Loop time of 1.75568 on 1 procs for 1136 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.376896057 -410.383069207 -410.383069207 Force two-norm initial, final = 0.963361 2.59089e-11 Force max component initial, final = 0.897932 1.29767e-11 Final line search alpha, max atom move = 1 1.29767e-11 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5017 | 1.5017 | 1.5017 | 0.0 | 85.53 Neigh | 0.066274 | 0.066274 | 0.066274 | 0.0 | 3.77 Comm | 0.070567 | 0.070567 | 0.070567 | 0.0 | 4.02 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.0011599 | 0.0011599 | 0.0011599 | 0.0 | 0.07 Other | | 0.1158 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823946 -410.46614 -410.46614 -241.51258 -116.54354 232.97526 -840.96946 -410.46614 0 824000 -410.47029 -410.47029 -39.704841 -28.473044 -12.013303 -78.628176 -410.47029 0 824100 -410.47037 -410.47037 0.83779912 -2.4250206 -7.4352449 12.373663 -410.47037 0 824200 -410.47037 -410.47037 0.54457163 0.71733095 0.35715985 0.5592241 -410.47037 0 824300 -410.47037 -410.47037 -0.061633324 -0.064211396 -0.057354289 -0.063334288 -410.47037 0 824395 -410.47037 -410.47037 -0.00057418281 -0.00031850695 -0.00082038131 -0.00058366016 -410.47037 0 Loop time of 0.660755 on 1 procs for 449 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.466140415 -410.470368631 -410.470368631 Force two-norm initial, final = 0.797544 9.07628e-07 Force max component initial, final = 0.719344 7.01462e-07 Final line search alpha, max atom move = 1 7.01462e-07 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56009 | 0.56009 | 0.56009 | 0.0 | 84.77 Neigh | 0.031446 | 0.031446 | 0.031446 | 0.0 | 4.76 Comm | 0.014234 | 0.014234 | 0.014234 | 0.0 | 2.15 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.01 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.06 Other | | 0.05451 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19754 ave 19754 max 19754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19754 Ave neighs/atom = 170.293 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 : 824395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824395 -410.53185 -410.53185 -169.1987 -200.24252 288.40064 -595.75421 -410.53185 0 824400 -410.53351 -410.53351 -13.029162 146.23391 146.88344 -332.20483 -410.53351 0 824500 -410.53412 -410.53412 -1.0278256 5.3745811 -6.9184956 -1.5395623 -410.53412 0 824600 -410.53412 -410.53412 -3.0093457 -4.0784863 -2.9575836 -1.9919673 -410.53412 0 824700 -410.53412 -410.53412 -3.0631454 -3.2779408 -4.1834506 -1.7280448 -410.53412 0 824800 -410.53413 -410.53413 -0.062626004 -0.015921617 -0.19003203 0.018075636 -410.53413 0 824900 -410.53413 -410.53413 0.0091717667 -0.022580309 0.018305161 0.031790447 -410.53413 0 825000 -410.53413 -410.53413 0.0038687509 0.0028321595 0.0062902679 0.0024838254 -410.53413 0 825100 -410.53413 -410.53413 2.5132914e-06 -0.00013995563 0.00017567077 -2.817527e-05 -410.53413 0 825200 -410.53413 -410.53413 -2.2246891e-08 -1.8310452e-07 1.170806e-07 -7.1674432e-10 -410.53413 0 825271 -410.53413 -410.53413 8.5183344e-09 3.4889387e-09 1.5586672e-08 6.4793921e-09 -410.53413 0 Loop time of 1.19747 on 1 procs for 876 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.531850504 -410.534126929 -410.534126929 Force two-norm initial, final = 0.622038 1.66112e-11 Force max component initial, final = 0.509499 1.33248e-11 Final line search alpha, max atom move = 1 1.33248e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.007 | 1.007 | 1.007 | 0.0 | 84.09 Neigh | 0.059683 | 0.059683 | 0.059683 | 0.0 | 4.98 Comm | 0.029202 | 0.029202 | 0.029202 | 0.0 | 2.44 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.08 Other | | 0.1004 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 825271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825271 -410.57018 -410.57018 -94.999496 -280.72389 332.30858 -336.58318 -410.57018 0 825300 -410.57094 -410.57094 12.627048 31.57245 -15.085354 21.394047 -410.57094 0 825400 -410.57101 -410.57101 2.380663 -1.3952602 12.195881 -3.6586315 -410.57101 0 825500 -410.57101 -410.57101 -3.4870697 -3.2688985 -1.6034704 -5.5888401 -410.57101 0 825600 -410.57101 -410.57101 -0.51776166 -0.014154115 0.073284506 -1.6124154 -410.57101 0 825700 -410.57101 -410.57101 -0.01181265 -0.014748183 -0.037920196 0.017230427 -410.57101 0 825800 -410.57101 -410.57101 0.0014555178 0.0023520262 0.001625931 0.00038859615 -410.57101 0 825900 -410.57101 -410.57101 5.5289801e-07 7.2195517e-06 2.4442373e-06 -8.005095e-06 -410.57101 0 826000 -410.57101 -410.57101 2.2159403e-07 2.6913688e-07 2.0465049e-07 1.9099472e-07 -410.57101 0 826100 -410.57101 -410.57101 -2.5642085e-08 -4.4870816e-08 -2.4518667e-09 -2.9603572e-08 -410.57101 0 826140 -410.57101 -410.57101 2.8544369e-10 -9.8287123e-10 4.0987795e-09 -2.2595772e-09 -410.57101 0 Loop time of 1.12798 on 1 procs for 869 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.570183543 -410.571010705 -410.571010705 Force two-norm initial, final = 0.483823 4.82869e-12 Force max component initial, final = 0.287816 3.5036e-12 Final line search alpha, max atom move = 1 3.5036e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9328 | 0.9328 | 0.9328 | 0.0 | 82.70 Neigh | 0.042951 | 0.042951 | 0.042951 | 0.0 | 3.81 Comm | 0.061397 | 0.061397 | 0.061397 | 0.0 | 5.44 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.08 Other | | 0.08971 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 826140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826140 -410.58141 -410.58141 -26.549931 -345.95587 360.74227 -94.436197 -410.58141 0 826200 -410.58158 -410.58158 6.0971493 7.1475069 14.414592 -3.2706512 -410.58158 0 826300 -410.58158 -410.58158 -0.13970547 -0.073447228 -0.1762566 -0.16941258 -410.58158 0 826400 -410.58158 -410.58158 -0.00089223272 -0.0016639477 -0.0017944967 0.00078174626 -410.58158 0 826500 -410.58158 -410.58158 0.00010256487 9.5859081e-05 0.00011047136 0.00010136418 -410.58158 0 826574 -410.58158 -410.58158 1.5624256e-08 3.2358258e-08 6.355461e-09 8.1590482e-09 -410.58158 0 Loop time of 0.465851 on 1 procs for 434 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.581408678 -410.581580065 -410.581580065 Force two-norm initial, final = 0.436567 7.07071e-11 Force max component initial, final = 0.308453 2.76753e-11 Final line search alpha, max atom move = 1 2.76753e-11 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40371 | 0.40371 | 0.40371 | 0.0 | 86.66 Neigh | 0.0063968 | 0.0063968 | 0.0063968 | 0.0 | 1.37 Comm | 0.013187 | 0.013187 | 0.013187 | 0.0 | 2.83 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.10 Other | | 0.04204 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 826574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826574 -410.56966 -410.56966 27.288602 -388.06928 369.95325 99.981837 -410.56966 0 826600 -410.56984 -410.56984 -0.56621313 3.1007257 1.3995921 -6.1989571 -410.56984 0 826700 -410.56984 -410.56984 -0.037904044 0.17358187 -0.090690564 -0.19660344 -410.56984 0 826800 -410.56984 -410.56984 0.0030899995 0.0016534377 0.0033286708 0.00428789 -410.56984 0 826852 -410.56984 -410.56984 0.00031175466 -0.002171895 -0.00022857949 0.0033357385 -410.56984 0 Loop time of 0.319611 on 1 procs for 278 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 = -410.569660997 -410.5698439 -410.5698439 Force two-norm initial, final = 0.467926 3.42092e-06 Force max component initial, final = 0.331812 2.85207e-06 Final line search alpha, max atom move = 1 2.85207e-06 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27395 | 0.27395 | 0.27395 | 0.0 | 85.71 Neigh | 0.006815 | 0.006815 | 0.006815 | 0.0 | 2.13 Comm | 0.0091443 | 0.0091443 | 0.0091443 | 0.0 | 2.86 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.11 Other | | 0.02928 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826852 -410.54141 -410.54141 63.859086 -400.28223 358.52828 233.33121 -410.54141 0 826900 -410.54188 -410.54188 -2.1875354 4.4573405 3.417223 -14.43717 -410.54188 0 827000 -410.54188 -410.54188 0.17672544 0.23461245 0.072083552 0.22348031 -410.54188 0 827100 -410.54188 -410.54188 0.29627072 0.57365593 0.18668508 0.12847116 -410.54188 0 827200 -410.54188 -410.54188 0.14675335 0.2029238 0.019838347 0.2174979 -410.54188 0 827300 -410.54188 -410.54188 -0.00045922926 -0.00088207735 -0.00049194844 -3.6619861e-06 -410.54188 0 827400 -410.54188 -410.54188 -0.00018610283 -0.00019892478 -0.00020704416 -0.00015233956 -410.54188 0 827446 -410.54188 -410.54188 -1.2491153e-05 -1.0538767e-05 -4.1456756e-06 -2.2789015e-05 -410.54188 0 Loop time of 0.795802 on 1 procs for 594 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.541405357 -410.541881109 -410.541881109 Force two-norm initial, final = 0.507866 2.17881e-08 Force max component initial, final = 0.342261 1.94843e-08 Final line search alpha, max atom move = 1 1.94843e-08 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70028 | 0.70028 | 0.70028 | 0.0 | 88.00 Neigh | 0.013413 | 0.013413 | 0.013413 | 0.0 | 1.69 Comm | 0.019472 | 0.019472 | 0.019472 | 0.0 | 2.45 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.08 Other | | 0.06185 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 827446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827446 -410.5037 -410.5037 88.944171 -374.08195 328.41277 312.50169 -410.5037 0 827500 -410.50442 -410.50442 -9.5709789 -14.695488 -7.4303861 -6.587063 -410.50442 0 827600 -410.50443 -410.50443 -0.81281867 0.77421175 -0.42352028 -2.7891475 -410.50443 0 827700 -410.50443 -410.50443 -0.34482976 -0.62871888 -0.0033021209 -0.40246828 -410.50443 0 827800 -410.50443 -410.50443 -0.0078777373 -0.010083386 -0.0085603653 -0.0049894603 -410.50443 0 827900 -410.50443 -410.50443 -6.0077706e-07 2.7321648e-07 -1.8975733e-06 -1.7797434e-07 -410.50443 0 828000 -410.50443 -410.50443 -1.8922199e-08 -3.5170592e-08 -1.0725308e-08 -1.0870696e-08 -410.50443 0 828025 -410.50443 -410.50443 1.611149e-09 -7.8465376e-11 -3.7576558e-10 5.2876779e-09 -410.50443 0 Loop time of 0.648428 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 = -410.503697569 -410.504427789 -410.504427789 Force two-norm initial, final = 0.514516 8.68797e-12 Force max component initial, final = 0.319873 4.52101e-12 Final line search alpha, max atom move = 1 4.52101e-12 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55382 | 0.55382 | 0.55382 | 0.0 | 85.41 Neigh | 0.016507 | 0.016507 | 0.016507 | 0.0 | 2.55 Comm | 0.01895 | 0.01895 | 0.01895 | 0.0 | 2.92 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.10 Other | | 0.05842 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 28 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828025 -410.46301 -410.46301 115.01744 -291.0531 284.81106 351.29438 -410.46301 0 828100 -410.46382 -410.46382 3.9933679 0.099432629 4.5705031 7.310168 -410.46382 0 828200 -410.46382 -410.46382 4.8500549 3.4188024 3.5298528 7.6015093 -410.46382 0 828300 -410.46383 -410.46383 1.0315886 0.38404405 1.9093284 0.80139321 -410.46383 0 828400 -410.46383 -410.46383 -0.10476435 -0.40888421 -0.035222069 0.12981322 -410.46383 0 828500 -410.46383 -410.46383 0.2758321 0.2102904 0.074193607 0.54301229 -410.46383 0 828600 -410.46383 -410.46383 0.0027069686 -0.014951165 0.00271361 0.02035846 -410.46383 0 828619 -410.46383 -410.46383 -0.010385986 -0.01484585 0.0043102755 -0.020622384 -410.46383 0 Loop time of 0.783962 on 1 procs for 594 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.463006275 -410.463828429 -410.463828429 Force two-norm initial, final = 0.47514 2.25476e-05 Force max component initial, final = 0.300407 1.76336e-05 Final line search alpha, max atom move = 1 1.76336e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66497 | 0.66497 | 0.66497 | 0.0 | 84.82 Neigh | 0.011443 | 0.011443 | 0.011443 | 0.0 | 1.46 Comm | 0.018995 | 0.018995 | 0.018995 | 0.0 | 2.42 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.08 Other | | 0.0878 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 828619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828619 -410.42449 -410.42449 145.88334 -153.53048 233.15331 358.02721 -410.42449 0 828700 -410.42524 -410.42524 2.1515061 7.1013428 -5.105242 4.4584176 -410.42524 0 828800 -410.42525 -410.42525 -0.13088139 -0.093058219 -0.15367239 -0.14591355 -410.42525 0 828900 -410.42525 -410.42525 0.0026990504 -0.054785753 0.016217263 0.046665641 -410.42525 0 829000 -410.42525 -410.42525 0.00018502826 -1.1012682e-05 9.7767924e-06 0.00055632067 -410.42525 0 829100 -410.42525 -410.42525 9.1603677e-09 2.4552524e-07 -2.4867026e-07 3.0626124e-08 -410.42525 0 829200 -410.42525 -410.42525 4.5775718e-08 2.8383886e-08 5.3012996e-08 5.5930272e-08 -410.42525 0 829232 -410.42525 -410.42525 9.5742816e-09 1.2674064e-08 1.481243e-08 1.2363507e-09 -410.42525 0 Loop time of 0.661836 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 = -410.424488065 -410.425246004 -410.425246004 Force two-norm initial, final = 0.404904 1.96274e-11 Force max component initial, final = 0.30619 1.26681e-11 Final line search alpha, max atom move = 1 1.26681e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56551 | 0.56551 | 0.56551 | 0.0 | 85.45 Neigh | 0.016602 | 0.016602 | 0.016602 | 0.0 | 2.51 Comm | 0.019401 | 0.019401 | 0.019401 | 0.0 | 2.93 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.10 Other | | 0.05954 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19738 ave 19738 max 19738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19738 Ave neighs/atom = 170.155 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 : 829232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829232 -410.39197 -410.39197 165.6073 -9.4351294 175.60683 330.65021 -410.39197 0 829300 -410.39255 -410.39255 -0.60300653 -1.1338593 -1.0345026 0.35934226 -410.39255 0 829400 -410.39255 -410.39255 0.08031837 -0.14411143 -0.1768278 0.56189434 -410.39255 0 829500 -410.39255 -410.39255 -0.011041249 0.13590751 -0.41723368 0.24820242 -410.39255 0 829600 -410.39255 -410.39255 -0.076802713 -0.19291158 -0.10021586 0.062719297 -410.39255 0 829684 -410.39255 -410.39255 -0.0027424399 0.0034721814 0.00041328636 -0.012112787 -410.39255 0 Loop time of 0.637739 on 1 procs for 452 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.39197327 -410.392548705 -410.392548705 Force two-norm initial, final = 0.335133 1.08119e-05 Force max component initial, final = 0.282807 1.036e-05 Final line search alpha, max atom move = 1 1.036e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53084 | 0.53084 | 0.53084 | 0.0 | 83.24 Neigh | 0.020336 | 0.020336 | 0.020336 | 0.0 | 3.19 Comm | 0.040205 | 0.040205 | 0.040205 | 0.0 | 6.30 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.07 Other | | 0.04581 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 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 : 829684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829684 -410.36842 -410.36842 149.75242 75.67934 111.46409 262.11385 -410.36842 0 829700 -410.36869 -410.36869 -4.1768041 -2.8382451 6.1829371 -15.875104 -410.36869 0 829800 -410.36874 -410.36874 0.35065029 -0.076159004 1.437644 -0.30953415 -410.36874 0 829900 -410.36874 -410.36874 -0.3302717 -0.38092608 -0.35132828 -0.25856073 -410.36874 0 830000 -410.36874 -410.36874 0.0049767805 0.0032023385 0.0046996733 0.0070283297 -410.36874 0 830100 -410.36874 -410.36874 -5.0827333e-08 2.9765929e-08 1.1485439e-07 -2.9710232e-07 -410.36874 0 830186 -410.36874 -410.36874 -3.2516352e-09 -2.6549337e-09 -2.0507743e-09 -5.0491975e-09 -410.36874 0 Loop time of 0.689374 on 1 procs for 502 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.368416028 -410.368736083 -410.368736083 Force two-norm initial, final = 0.26184 9.73315e-12 Force max component initial, final = 0.224216 4.3192e-12 Final line search alpha, max atom move = 1 4.3192e-12 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58364 | 0.58364 | 0.58364 | 0.0 | 84.66 Neigh | 0.01945 | 0.01945 | 0.01945 | 0.0 | 2.82 Comm | 0.017352 | 0.017352 | 0.017352 | 0.0 | 2.52 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.08 Other | | 0.06826 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830186 -410.35607 -410.35607 87.653342 69.199689 40.20839 153.55195 -410.35607 0 830200 -410.35614 -410.35614 9.7118989 27.489776 2.6400112 -0.99409077 -410.35614 0 830300 -410.35616 -410.35616 -1.0066371 -1.4218952 -0.47231548 -1.1257006 -410.35616 0 830400 -410.35616 -410.35616 -0.30485443 0.47591906 -0.42549588 -0.96498647 -410.35616 0 830500 -410.35616 -410.35616 -0.16033052 -0.38217078 0.037995389 -0.13681617 -410.35616 0 830600 -410.35616 -410.35616 0.032618799 0.040187395 0.0096954515 0.047973551 -410.35616 0 830648 -410.35616 -410.35616 0.00053558441 0.00059239678 0.00066426206 0.00035009439 -410.35616 0 Loop time of 0.688612 on 1 procs for 462 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.356070395 -410.356158325 -410.356158325 Force two-norm initial, final = 0.151934 8.193e-07 Force max component initial, final = 0.131365 5.68337e-07 Final line search alpha, max atom move = 1 5.68337e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56606 | 0.56606 | 0.56606 | 0.0 | 82.20 Neigh | 0.024487 | 0.024487 | 0.024487 | 0.0 | 3.56 Comm | 0.014736 | 0.014736 | 0.014736 | 0.0 | 2.14 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.07 Other | | 0.08273 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 830648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830648 -410.35576 -410.35576 -2.9963138 5.6409335 -34.515272 19.885397 -410.35576 0 830700 -410.35577 -410.35577 0.77947641 -1.1769129 1.4383494 2.0769927 -410.35577 0 830800 -410.35577 -410.35577 -0.11038277 1.0723803 -1.5513516 0.14782305 -410.35577 0 830900 -410.35577 -410.35577 0.23152023 -0.46837696 0.78890331 0.37403435 -410.35577 0 831000 -410.35577 -410.35577 -0.022694442 -0.038936083 -0.064360632 0.03521339 -410.35577 0 831100 -410.35577 -410.35577 -5.6553959e-05 -5.626249e-05 -5.5491121e-05 -5.7908267e-05 -410.35577 0 831197 -410.35577 -410.35577 7.1680981e-07 7.6423337e-07 5.8170632e-07 8.0448974e-07 -410.35577 0 Loop time of 0.597094 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 = -410.355758227 -410.355773401 -410.355773401 Force two-norm initial, final = 0.0388775 1.08225e-09 Force max component initial, final = 0.0295301 6.88282e-10 Final line search alpha, max atom move = 1 6.88282e-10 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52147 | 0.52147 | 0.52147 | 0.0 | 87.33 Neigh | 0.0021532 | 0.0021532 | 0.0021532 | 0.0 | 0.36 Comm | 0.017011 | 0.017011 | 0.017011 | 0.0 | 2.85 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.10 Other | | 0.05577 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 831197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831197 -410.36636 -410.36636 -88.597528 -39.095895 -106.17723 -120.51946 -410.36636 0 831200 -410.36641 -410.36641 178.39622 43.163438 340.00186 152.02336 -410.36641 0 831300 -410.36652 -410.36652 -4.6296303 -6.5077343 -7.0559652 -0.32519135 -410.36652 0 831400 -410.36652 -410.36652 -0.015720946 0.032112531 -0.022816547 -0.056458822 -410.36652 0 831500 -410.36652 -410.36652 -0.0085155619 -0.15455769 -0.089992199 0.2190032 -410.36652 0 831600 -410.36652 -410.36652 0.021466913 0.0069066087 0.024694236 0.032799895 -410.36652 0 831700 -410.36652 -410.36652 0.00054635819 0.00027093259 0.0015722472 -0.00020410524 -410.36652 0 831800 -410.36652 -410.36652 3.2149152e-05 2.9620644e-05 3.4824103e-05 3.2002708e-05 -410.36652 0 831900 -410.36652 -410.36652 -5.2228422e-08 -8.0519634e-08 -9.6513989e-08 2.0348356e-08 -410.36652 0 831960 -410.36652 -410.36652 -2.4425423e-08 2.7408258e-10 -2.2768791e-08 -5.078156e-08 -410.36652 0 Loop time of 1.12323 on 1 procs for 763 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.366362619 -410.366517258 -410.366517258 Force two-norm initial, final = 0.151653 5.06584e-11 Force max component initial, final = 0.103112 4.34456e-11 Final line search alpha, max atom move = 1 4.34456e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99875 | 0.99875 | 0.99875 | 0.0 | 88.92 Neigh | 0.0056524 | 0.0056524 | 0.0056524 | 0.0 | 0.50 Comm | 0.021793 | 0.021793 | 0.021793 | 0.0 | 1.94 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.06 Other | | 0.09615 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831960 -410.38582 -410.38582 -145.09534 -9.5053215 -170.86342 -254.91727 -410.38582 0 832000 -410.38625 -410.38625 -2.5088495 12.172842 -11.234932 -8.4644583 -410.38625 0 832100 -410.38626 -410.38626 1.4618569 2.5475457 1.2034594 0.63456568 -410.38626 0 832200 -410.38626 -410.38626 -0.26392446 0.37553869 -1.5583076 0.39099551 -410.38626 0 832300 -410.38626 -410.38626 -0.019745987 -0.31676586 0.034888884 0.22263902 -410.38626 0 832400 -410.38626 -410.38626 -1.794351e-05 -0.00056972334 0.00042096276 9.4930051e-05 -410.38626 0 832500 -410.38626 -410.38626 -1.2708382e-05 -5.2922927e-05 2.6637672e-05 -1.183989e-05 -410.38626 0 832600 -410.38626 -410.38626 6.3956188e-09 -1.027911e-08 -5.4695351e-09 3.4935502e-08 -410.38626 0 832668 -410.38626 -410.38626 -4.4437781e-08 -4.6614612e-08 -4.6492148e-08 -4.0206582e-08 -410.38626 0 Loop time of 0.72208 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 = -410.385817886 -410.386263113 -410.386263113 Force two-norm initial, final = 0.276601 6.62441e-11 Force max component initial, final = 0.218083 3.98735e-11 Final line search alpha, max atom move = 1 3.98735e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61823 | 0.61823 | 0.61823 | 0.0 | 85.62 Neigh | 0.015472 | 0.015472 | 0.015472 | 0.0 | 2.14 Comm | 0.021253 | 0.021253 | 0.021253 | 0.0 | 2.94 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.09 Other | | 0.06631 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 832668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832668 -410.41219 -410.41219 -173.65461 82.253519 -229.6222 -373.59515 -410.41219 0 832700 -410.41294 -410.41294 -1.0045788 -4.1841643 -1.084403 2.2548308 -410.41294 0 832800 -410.41299 -410.41299 -1.3136585 -2.0066283 1.5556135 -3.4899605 -410.41299 0 832900 -410.41299 -410.41299 -1.5651081 1.1543881 -2.3955039 -3.4542086 -410.41299 0 833000 -410.41299 -410.41299 -0.77627353 -2.2328512 0.40164687 -0.49761623 -410.41299 0 833100 -410.41299 -410.41299 -0.81424746 -0.90109044 -0.25777459 -1.2838774 -410.41299 0 833200 -410.41299 -410.41299 -0.00013586478 -0.0029222558 0.0015781778 0.00093648359 -410.41299 0 833300 -410.41299 -410.41299 -5.2730267e-05 -1.8118258e-05 -7.2588176e-05 -6.7484365e-05 -410.41299 0 833400 -410.41299 -410.41299 -5.8890454e-08 5.639992e-08 -1.5507881e-07 -7.7992467e-08 -410.41299 0 833442 -410.41299 -410.41299 -4.644878e-09 7.9812474e-09 2.0904671e-08 -4.2820552e-08 -410.41299 0 Loop time of 0.756992 on 1 procs for 774 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.412192136 -410.412989559 -410.412989559 Force two-norm initial, final = 0.397028 5.63829e-11 Force max component initial, final = 0.319576 3.66304e-11 Final line search alpha, max atom move = 1 3.66304e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65448 | 0.65448 | 0.65448 | 0.0 | 86.46 Neigh | 0.016452 | 0.016452 | 0.016452 | 0.0 | 2.17 Comm | 0.021582 | 0.021582 | 0.021582 | 0.0 | 2.85 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.09 Other | | 0.06362 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 833442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833442 -410.44334 -410.44334 -183.18335 188.88131 -283.86885 -454.56251 -410.44334 0 833500 -410.44437 -410.44437 -55.295564 -3.0251558 -84.193798 -78.667738 -410.44437 0 833600 -410.44442 -410.44442 9.0883547 11.933383 8.3738845 6.9577962 -410.44442 0 833700 -410.44442 -410.44442 -1.2925831 -0.054798653 -1.3367891 -2.4861616 -410.44442 0 833800 -410.44442 -410.44442 -0.24804484 -0.27509815 -0.12753734 -0.34149904 -410.44442 0 833900 -410.44442 -410.44442 -0.019802054 -0.011882613 -0.014243187 -0.033280363 -410.44442 0 833951 -410.44442 -410.44442 -0.00035811575 -0.00052625233 -0.00030286481 -0.00024523011 -410.44442 0 Loop time of 0.541979 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 = -410.443339788 -410.444422736 -410.444422736 Force two-norm initial, final = 0.500966 8.10574e-07 Force max component initial, final = 0.388781 4.49939e-07 Final line search alpha, max atom move = 1 4.49939e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4422 | 0.4422 | 0.4422 | 0.0 | 81.59 Neigh | 0.035446 | 0.035446 | 0.035446 | 0.0 | 6.54 Comm | 0.017097 | 0.017097 | 0.017097 | 0.0 | 3.15 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.10 Other | | 0.04662 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 833951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833951 -410.47565 -410.47565 -174.10025 275.17618 -331.72953 -465.74739 -410.47565 0 834000 -410.47672 -410.47672 -7.0388454 -10.881394 -11.088525 0.85338301 -410.47672 0 834100 -410.47676 -410.47676 1.2380075 3.3658942 -1.1224037 1.4705321 -410.47676 0 834200 -410.47676 -410.47676 1.3039721 1.3615935 -0.15545736 2.7057802 -410.47676 0 834300 -410.47676 -410.47676 0.17706636 0.21582514 0.022243885 0.29313006 -410.47676 0 834400 -410.47676 -410.47676 -0.32532548 -0.35503963 -0.40193636 -0.21900046 -410.47676 0 834422 -410.47676 -410.47676 -0.043292361 -0.040741526 -0.049371407 -0.03976415 -410.47676 0 Loop time of 0.54751 on 1 procs for 471 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.475648408 -410.476764585 -410.476764585 Force two-norm initial, final = 0.555644 7.21488e-05 Force max component initial, final = 0.398285 4.22209e-05 Final line search alpha, max atom move = 1 4.22209e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.461 | 0.461 | 0.461 | 0.0 | 84.20 Neigh | 0.02522 | 0.02522 | 0.02522 | 0.0 | 4.61 Comm | 0.014663 | 0.014663 | 0.014663 | 0.0 | 2.68 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.08 Other | | 0.04607 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834422 -410.50316 -410.50316 -138.7308 334.33467 -368.04908 -382.47801 -410.50316 0 834500 -410.50394 -410.50394 5.5255909 4.7397859 5.6743646 6.1626222 -410.50394 0 834600 -410.50396 -410.50396 2.0663566 1.7619698 1.7188076 2.7182925 -410.50396 0 834700 -410.50396 -410.50396 2.1954969 2.2660942 2.0211352 2.2992612 -410.50396 0 834800 -410.50396 -410.50396 -3.0885473 -3.6676129 -4.2165263 -1.3815028 -410.50396 0 834900 -410.50396 -410.50396 0.011196438 0.044469727 0.020271435 -0.031151849 -410.50396 0 834992 -410.50396 -410.50396 0.029006072 0.049632264 0.028018446 0.009367506 -410.50396 0 Loop time of 0.794363 on 1 procs for 570 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.503157497 -410.503956899 -410.503956899 Force two-norm initial, final = 0.545216 4.96653e-05 Force max component initial, final = 0.327029 4.24179e-05 Final line search alpha, max atom move = 1 4.24179e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70146 | 0.70146 | 0.70146 | 0.0 | 88.30 Neigh | 0.019391 | 0.019391 | 0.019391 | 0.0 | 2.44 Comm | 0.017382 | 0.017382 | 0.017382 | 0.0 | 2.19 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.01 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.07 Other | | 0.05546 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834992 -410.51809 -410.51809 -70.092633 373.50142 -386.21145 -197.56786 -410.51809 0 835000 -410.51833 -410.51833 2.2755798 -64.766672 37.504118 34.089293 -410.51833 0 835100 -410.51841 -410.51841 -0.4709599 -1.2291622 -0.77780437 0.59408689 -410.51841 0 835200 -410.51841 -410.51841 -0.91755966 -1.4804148 -0.95931256 -0.31295157 -410.51841 0 835300 -410.51841 -410.51841 -0.9351871 -0.78947453 -1.9133229 -0.10276388 -410.51841 0 835400 -410.51841 -410.51841 -0.17990075 -0.0005766357 -0.31922604 -0.21989958 -410.51841 0 835500 -410.51841 -410.51841 -0.016399967 -0.05165635 -0.0030085076 0.0054649579 -410.51841 0 835600 -410.51841 -410.51841 -5.0832016e-05 -0.00013716199 0.00014558344 -0.00016091751 -410.51841 0 835700 -410.51841 -410.51841 -6.1890926e-07 -6.1234161e-05 0.00013779083 -7.8413393e-05 -410.51841 0 835800 -410.51841 -410.51841 -7.7979607e-08 -4.1284706e-08 -1.1764839e-07 -7.500573e-08 -410.51841 0 835897 -410.51841 -410.51841 -8.518182e-09 -6.9788859e-09 -8.5610715e-09 -1.0014589e-08 -410.51841 0 Loop time of 0.902103 on 1 procs for 905 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 = -410.518089359 -410.518408152 -410.518408152 Force two-norm initial, final = 0.492334 1.30118e-11 Force max component initial, final = 0.330182 8.56218e-12 Final line search alpha, max atom move = 1 8.56218e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77541 | 0.77541 | 0.77541 | 0.0 | 85.96 Neigh | 0.011504 | 0.011504 | 0.011504 | 0.0 | 1.28 Comm | 0.025852 | 0.025852 | 0.025852 | 0.0 | 2.87 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.10 Other | | 0.08826 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 835897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835897 -410.51265 -410.51265 26.706136 384.55328 -381.74162 77.306754 -410.51265 0 835900 -410.51276 -410.51276 -9.6869704 -59.562544 6.7877734 23.71386 -410.51276 0 836000 -410.51282 -410.51282 -0.33568571 0.037561627 -0.53357577 -0.511043 -410.51282 0 836100 -410.51282 -410.51282 -0.43582824 -1.0481129 -0.390123 0.13075119 -410.51282 0 836200 -410.51282 -410.51282 -0.15419641 -0.28788618 -0.061692572 -0.11301049 -410.51282 0 836300 -410.51282 -410.51282 -0.0038791042 -0.0023050958 -0.0044944826 -0.0048377343 -410.51282 0 836400 -410.51282 -410.51282 -0.00051577215 -0.00046542128 -0.00052936532 -0.00055252986 -410.51282 0 836500 -410.51282 -410.51282 -1.3058122e-07 -5.0022499e-07 1.6730128e-06 -1.5645315e-06 -410.51282 0 836600 -410.51282 -410.51282 -1.6252026e-10 3.4938893e-09 -1.6613137e-09 -2.3201364e-09 -410.51282 0 836626 -410.51282 -410.51282 -1.2751181e-09 -4.2376937e-09 -2.479061e-09 2.8914005e-09 -410.51282 0 Loop time of 1.13201 on 1 procs for 729 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.512645445 -410.512823129 -410.512823129 Force two-norm initial, final = 0.468965 8.01114e-12 Force max component initial, final = 0.328745 3.62164e-12 Final line search alpha, max atom move = 1 3.62164e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98754 | 0.98754 | 0.98754 | 0.0 | 87.24 Neigh | 0.01602 | 0.01602 | 0.01602 | 0.0 | 1.42 Comm | 0.034524 | 0.034524 | 0.034524 | 0.0 | 3.05 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.07 Other | | 0.09296 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 836626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836626 -410.48154 -410.48154 141.10296 361.97346 -352.74751 414.08292 -410.48154 0 836700 -410.48248 -410.48248 1.9014845 -1.1922337 -15.953652 22.850339 -410.48248 0 836800 -410.48249 -410.48249 0.32785758 0.36357541 0.25102778 0.36896955 -410.48249 0 836900 -410.48249 -410.48249 0.22591126 0.42440359 0.14297131 0.11035888 -410.48249 0 837000 -410.4825 -410.4825 1.0226791 2.3381036 0.75545833 -0.025524629 -410.4825 0 837100 -410.4825 -410.4825 0.25777181 0.47131508 0.13585985 0.16614052 -410.4825 0 837200 -410.4825 -410.4825 0.0054521836 0.00229866 0.0084822365 0.0055756543 -410.4825 0 837300 -410.4825 -410.4825 0.00021752486 -4.624858e-05 0.00042649367 0.00027232949 -410.4825 0 837400 -410.4825 -410.4825 -7.8173991e-08 -3.2560645e-07 -2.1713155e-07 3.0821603e-07 -410.4825 0 837495 -410.4825 -410.4825 -1.0237298e-08 -1.316443e-08 -8.2949527e-09 -9.2525128e-09 -410.4825 0 Loop time of 1.52202 on 1 procs for 869 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.481538799 -410.482495463 -410.482495463 Force two-norm initial, final = 0.569858 1.55712e-11 Force max component initial, final = 0.353997 1.1253e-11 Final line search alpha, max atom move = 1 1.1253e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2937 | 1.2937 | 1.2937 | 0.0 | 85.00 Neigh | 0.034038 | 0.034038 | 0.034038 | 0.0 | 2.24 Comm | 0.056792 | 0.056792 | 0.056792 | 0.0 | 3.73 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.06 Other | | 0.1364 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837495 -410.42422 -410.42422 254.97088 305.80188 -302.74918 761.85995 -410.42422 0 837500 -410.4261 -410.4261 -201.73773 -166.69956 -104.57309 -333.94053 -410.4261 0 837600 -410.42705 -410.42705 1.4047029 0.8348835 1.8503052 1.52892 -410.42705 0 837700 -410.42706 -410.42706 -0.22549473 0.026475553 0.19592522 -0.89888496 -410.42706 0 837800 -410.42706 -410.42706 0.0377045 0.03656909 -0.044658282 0.12120269 -410.42706 0 837900 -410.42706 -410.42706 9.3871011e-05 -0.00035466972 -0.00037695458 0.0010132373 -410.42706 0 838000 -410.42706 -410.42706 3.0560552e-08 2.9311143e-07 8.0777639e-08 -2.8220742e-07 -410.42706 0 838088 -410.42706 -410.42706 2.2587423e-09 3.1758754e-09 2.0319061e-09 1.5684455e-09 -410.42706 0 Loop time of 0.733637 on 1 procs for 593 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.424222586 -410.427061609 -410.427061609 Force two-norm initial, final = 0.775864 8.72233e-12 Force max component initial, final = 0.651384 2.71566e-12 Final line search alpha, max atom move = 1 2.71566e-12 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61694 | 0.61694 | 0.61694 | 0.0 | 84.09 Neigh | 0.034153 | 0.034153 | 0.034153 | 0.0 | 4.66 Comm | 0.020318 | 0.020318 | 0.020318 | 0.0 | 2.77 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.08 Other | | 0.06148 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 838088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838088 -410.34513 -410.34513 343.46813 219.9305 -240.92131 1051.3952 -410.34513 0 838100 -410.34929 -410.34929 53.601674 30.497856 51.009729 79.297437 -410.34929 0 838200 -410.35034 -410.35034 -1.9967232 -5.750903 7.855237 -8.0945034 -410.35034 0 838300 -410.35034 -410.35034 -0.17283713 0.13147829 -0.25233529 -0.3976544 -410.35034 0 838400 -410.35034 -410.35034 -0.06729885 0.030627793 0.01118925 -0.24371359 -410.35034 0 838500 -410.35034 -410.35034 0.44269114 0.54294156 0.47386744 0.31126443 -410.35034 0 838600 -410.35034 -410.35034 0.0011473579 -0.0053699621 0.0022230942 0.0065889417 -410.35034 0 838700 -410.35034 -410.35034 -0.00063234436 -0.00069377457 -0.00063608359 -0.00056717492 -410.35034 0 838800 -410.35034 -410.35034 9.637468e-08 1.1436844e-05 -1.0767996e-05 -3.7972414e-07 -410.35034 0 838886 -410.35034 -410.35034 5.5838028e-10 -4.7404721e-09 5.1048549e-09 1.310758e-09 -410.35034 0 Loop time of 0.956072 on 1 procs for 798 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.345125257 -410.350343854 -410.350343854 Force two-norm initial, final = 0.984528 6.59964e-12 Force max component initial, final = 0.899123 4.3677e-12 Final line search alpha, max atom move = 1 4.3677e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81793 | 0.81793 | 0.81793 | 0.0 | 85.55 Neigh | 0.028616 | 0.028616 | 0.028616 | 0.0 | 2.99 Comm | 0.026016 | 0.026016 | 0.026016 | 0.0 | 2.72 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.09 Other | | 0.08251 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 838886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838886 -410.25113 -410.25113 389.94735 114.77987 -177.07038 1232.1325 -410.25113 0 838900 -410.25723 -410.25723 230.46867 335.58522 175.11635 180.70444 -410.25723 0 839000 -410.25824 -410.25824 -1.9502577 -3.0549685 -0.71526611 -2.0805386 -410.25824 0 839100 -410.25825 -410.25825 -0.030368649 -0.30737228 0.072090767 0.14417557 -410.25825 0 839200 -410.25825 -410.25825 0.033221687 0.11116281 -0.12281743 0.11131968 -410.25825 0 839300 -410.25825 -410.25825 0.00022259538 0.00023404432 0.00042844817 5.2936525e-06 -410.25825 0 839400 -410.25825 -410.25825 2.8739225e-07 -1.7823087e-07 8.2251673e-07 2.1789088e-07 -410.25825 0 839500 -410.25825 -410.25825 3.1113404e-09 9.1167967e-09 -6.9050803e-09 7.1223049e-09 -410.25825 0 839514 -410.25825 -410.25825 -2.713062e-09 3.2940744e-09 -8.1082787e-09 -3.3249817e-09 -410.25825 0 Loop time of 0.814383 on 1 procs for 628 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.251130995 -410.258249848 -410.258249848 Force two-norm initial, final = 1.12445 1.23494e-11 Force max component initial, final = 1.05398 6.93898e-12 Final line search alpha, max atom move = 1 6.93898e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67878 | 0.67878 | 0.67878 | 0.0 | 83.35 Neigh | 0.035249 | 0.035249 | 0.035249 | 0.0 | 4.33 Comm | 0.022092 | 0.022092 | 0.022092 | 0.0 | 2.71 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.08 Other | | 0.07744 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 839514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839514 -410.14873 -410.14873 407.494 16.642969 -114.19146 1320.0305 -410.14873 0 839600 -410.15686 -410.15686 -25.699074 -20.275206 -33.126623 -23.695393 -410.15686 0 839700 -410.1569 -410.1569 -1.482741 1.5819875 -5.3659166 -0.66429381 -410.1569 0 839800 -410.1569 -410.1569 0.22173576 -0.79004303 0.99193494 0.46331538 -410.1569 0 839900 -410.1569 -410.1569 -0.64563226 -1.2076106 -1.0579947 0.32870854 -410.1569 0 840000 -410.1569 -410.1569 -0.0014874901 -0.024442138 0.075510801 -0.055531133 -410.1569 0 840100 -410.1569 -410.1569 -0.0030998817 -0.0027036674 -0.0038857481 -0.0027102297 -410.1569 0 840200 -410.1569 -410.1569 -6.9479911e-06 -2.1249713e-05 -1.019548e-05 1.060122e-05 -410.1569 0 840300 -410.1569 -410.1569 4.3992069e-09 5.0174568e-08 -4.9807228e-08 1.283028e-08 -410.1569 0 840354 -410.1569 -410.1569 -2.0776841e-09 -4.2025738e-09 2.5908086e-10 -2.2895594e-09 -410.1569 0 Loop time of 1.08217 on 1 procs for 840 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.148727623 -410.156900356 -410.156900356 Force two-norm initial, final = 1.19663 6.18846e-12 Force max component initial, final = 1.12952 3.59797e-12 Final line search alpha, max atom move = 1 3.59797e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89294 | 0.89294 | 0.89294 | 0.0 | 82.51 Neigh | 0.044378 | 0.044378 | 0.044378 | 0.0 | 4.10 Comm | 0.054266 | 0.054266 | 0.054266 | 0.0 | 5.01 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.09 Other | | 0.08947 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840354 -410.04381 -410.04381 424.57411 -43.079207 -52.190328 1368.9919 -410.04381 0 840400 -410.05213 -410.05213 -8.1884445 -0.057871764 -14.653718 -9.8537435 -410.05213 0 840500 -410.05242 -410.05242 1.9314557 -0.43677483 2.7719493 3.4591926 -410.05242 0 840600 -410.05242 -410.05242 1.7813044 1.8495168 0.25808048 3.236316 -410.05242 0 840700 -410.05243 -410.05243 1.5344066 1.2019367 3.4161251 -0.014841883 -410.05243 0 840800 -410.05243 -410.05243 0.22198747 0.77590701 0.60414755 -0.71409216 -410.05243 0 840900 -410.05243 -410.05243 0.10311424 0.10096757 0.12845382 0.079921341 -410.05243 0 841000 -410.05243 -410.05243 0.016962757 0.015785226 0.068942463 -0.033839418 -410.05243 0 841100 -410.05243 -410.05243 0.015634927 0.019117981 0.010304153 0.017482647 -410.05243 0 841162 -410.05243 -410.05243 0.0056358247 0.00092025887 0.005434836 0.010552379 -410.05243 0 Loop time of 0.998631 on 1 procs for 808 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.043808446 -410.052426832 -410.052426832 Force two-norm initial, final = 1.23858 1.02169e-05 Force max component initial, final = 1.1718 9.03042e-06 Final line search alpha, max atom move = 1 9.03042e-06 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8159 | 0.8159 | 0.8159 | 0.0 | 81.70 Neigh | 0.07232 | 0.07232 | 0.07232 | 0.0 | 7.24 Comm | 0.027225 | 0.027225 | 0.027225 | 0.0 | 2.73 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.09 Other | | 0.08214 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 841162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841162 -409.94242 -409.94242 445.28737 -59.073049 3.1292016 1391.806 -409.94242 0 841200 -409.95056 -409.95056 -88.440026 -87.762548 -58.816761 -118.74077 -409.95056 0 841300 -409.95094 -409.95094 -10.031719 -22.6626 9.5759889 -17.008545 -409.95094 0 841400 -409.95095 -409.95095 0.95178718 -0.5661992 -0.72638151 4.1479423 -409.95095 0 841500 -409.95095 -409.95095 0.025509665 0.060603486 0.059901517 -0.043976009 -409.95095 0 841600 -409.95095 -409.95095 0.00026591069 0.00045320964 -0.0010921148 0.0014366373 -409.95095 0 841700 -409.95095 -409.95095 0.00011003526 0.00011898182 0.00010243969 0.00010868427 -409.95095 0 841800 -409.95095 -409.95095 -7.5087839e-08 1.0456527e-07 1.378541e-07 -4.6768289e-07 -409.95095 0 841900 -409.95095 -409.95095 -2.4939239e-07 -2.4757844e-07 -2.9988747e-07 -2.0071126e-07 -409.95095 0 841967 -409.95095 -409.95095 1.633007e-09 3.5046288e-09 8.1213857e-10 5.8225354e-10 -409.95095 0 Loop time of 1.31409 on 1 procs for 805 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.942420901 -409.950949119 -409.950949119 Force two-norm initial, final = 1.25606 5.2774e-12 Force max component initial, final = 1.19174 3.00263e-12 Final line search alpha, max atom move = 1 3.00263e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0825 | 1.0825 | 1.0825 | 0.0 | 82.37 Neigh | 0.065585 | 0.065585 | 0.065585 | 0.0 | 4.99 Comm | 0.06269 | 0.06269 | 0.06269 | 0.0 | 4.77 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.07 Other | | 0.1023 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 841967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841967 -409.84967 -409.84967 443.62511 -63.329817 38.073329 1356.1318 -409.84967 0 842000 -409.85705 -409.85705 24.16808 31.965199 23.548815 16.990227 -409.85705 0 842100 -409.8574 -409.8574 0.75725311 2.4202353 -1.3964895 1.2480136 -409.8574 0 842200 -409.8574 -409.8574 -0.8734817 -0.82484826 -0.92517281 -0.87042402 -409.8574 0 842300 -409.8574 -409.8574 -0.2168129 -0.21718635 -0.24329726 -0.18995509 -409.8574 0 842400 -409.8574 -409.8574 -0.00064783351 0.0043426087 -0.013144505 0.0068583962 -409.8574 0 842500 -409.8574 -409.8574 -0.0002384542 0.0036707438 -0.0024980825 -0.0018880239 -409.8574 0 842600 -409.8574 -409.8574 2.3097083e-05 4.2659432e-05 1.0696892e-05 1.5934926e-05 -409.8574 0 842682 -409.8574 -409.8574 -1.0573399e-08 1.156674e-07 -1.0161329e-07 -4.5774308e-08 -409.8574 0 Loop time of 0.933217 on 1 procs for 715 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.849671312 -409.857402599 -409.857402599 Force two-norm initial, final = 1.2213 6.25687e-10 Force max component initial, final = 1.16164 1.71988e-10 Final line search alpha, max atom move = 1 1.71988e-10 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79062 | 0.79062 | 0.79062 | 0.0 | 84.72 Neigh | 0.034899 | 0.034899 | 0.034899 | 0.0 | 3.74 Comm | 0.026344 | 0.026344 | 0.026344 | 0.0 | 2.82 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.09 Other | | 0.08035 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 842682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842682 -409.85747 -409.85747 -0.38070169 -0.086906992 0.21175682 -1.2669549 -409.85747 0 842700 -409.85747 -409.85747 -0.29498525 -0.31341003 -0.33575444 -0.2357913 -409.85747 0 842800 -409.85747 -409.85747 -3.5141392e-05 2.5097409e-05 -8.4708127e-05 -4.5813458e-05 -409.85747 0 842897 -409.85747 -409.85747 1.7551023e-06 7.9214321e-06 -1.1004302e-06 -1.5556949e-06 -409.85747 0 Loop time of 0.37028 on 1 procs for 215 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.857473748 -409.857473753 -409.857473753 Force two-norm initial, final = 0.00113516 7.07112e-09 Force max component initial, final = 0.00108566 6.78793e-09 Final line search alpha, max atom move = 1 6.78793e-09 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.337 | 0.337 | 0.337 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074022 | 0.0074022 | 0.0074022 | 0.0 | 2.00 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.07 Other | | 0.02558 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 842897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842897 -409.76798 -409.76798 395.31634 -95.090899 42.602884 1238.437 -409.76798 0 842900 -409.76947 -409.76947 919.54409 690.62522 247.65767 1820.3494 -409.76947 0 843000 -409.77419 -409.77419 14.286311 4.6858075 46.486515 -8.3133887 -409.77419 0 843100 -409.77424 -409.77424 -1.3851682 -8.9433473 4.3310359 0.45680681 -409.77424 0 843200 -409.77424 -409.77424 -1.1947803 -1.3435298 -2.0733761 -0.16743502 -409.77424 0 843300 -409.77424 -409.77424 -0.92672341 -0.063950821 -1.1380605 -1.5781589 -409.77424 0 843400 -409.77424 -409.77424 0.0032395012 0.0066110822 -0.0030996106 0.0062070319 -409.77424 0 843500 -409.77424 -409.77424 -0.00011326169 -8.8084103e-05 -0.00015462601 -9.7074947e-05 -409.77424 0 843600 -409.77424 -409.77424 -3.6817881e-08 -2.6648837e-07 -1.952288e-07 3.5126353e-07 -409.77424 0 843689 -409.77424 -409.77424 2.3728679e-09 4.8067221e-09 1.9152049e-09 3.9667663e-10 -409.77424 0 Loop time of 1.41275 on 1 procs for 792 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.76797705 -409.774242089 -409.774242089 Force two-norm initial, final = 1.11588 9.25527e-12 Force max component initial, final = 1.06122 4.121e-12 Final line search alpha, max atom move = 1 4.121e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1778 | 1.1778 | 1.1778 | 0.0 | 83.37 Neigh | 0.073518 | 0.073518 | 0.073518 | 0.0 | 5.20 Comm | 0.034782 | 0.034782 | 0.034782 | 0.0 | 2.46 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.07 Other | | 0.1255 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 126 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 : 843689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843689 -409.69682 -409.69682 317.33261 -141.62693 28.945079 1064.6797 -409.69682 0 843700 -409.70069 -409.70069 35.85998 -5.3008334 43.291134 69.589638 -409.70069 0 843800 -409.70142 -409.70142 -7.140366 -7.9633768 -14.428124 0.97040307 -409.70142 0 843900 -409.70142 -409.70142 0.77942075 0.69641564 0.72745766 0.91438895 -409.70142 0 844000 -409.70142 -409.70142 0.019379764 -0.099840113 0.057833459 0.10014595 -409.70142 0 844100 -409.70142 -409.70142 -0.0020297887 -0.072116023 0.16921383 -0.10318717 -409.70142 0 844200 -409.70142 -409.70142 7.8359413e-06 2.3010269e-06 4.3277304e-05 -2.2070507e-05 -409.70142 0 844300 -409.70142 -409.70142 1.0959639e-07 1.6514895e-07 2.6522148e-06 -2.4885746e-06 -409.70142 0 844400 -409.70142 -409.70142 -4.0423085e-09 -1.0095461e-07 -7.3131148e-08 1.6195884e-07 -409.70142 0 844466 -409.70142 -409.70142 5.5701814e-09 1.1742823e-08 8.9168561e-09 -3.9491349e-09 -409.70142 0 Loop time of 1.14818 on 1 procs for 777 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.696818615 -409.701422557 -409.701422557 Force two-norm initial, final = 0.964289 1.64525e-11 Force max component initial, final = 0.912643 1.00703e-11 Final line search alpha, max atom move = 1 1.00703e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97955 | 0.97955 | 0.97955 | 0.0 | 85.31 Neigh | 0.029084 | 0.029084 | 0.029084 | 0.0 | 2.53 Comm | 0.051493 | 0.051493 | 0.051493 | 0.0 | 4.48 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.02 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.08 Other | | 0.08691 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 844466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844466 -409.63543 -409.63543 252.83411 -145.22136 19.845527 883.87817 -409.63543 0 844500 -409.63847 -409.63847 -69.31542 -160.03065 1.6194058 -49.535016 -409.63847 0 844600 -409.63863 -409.63863 -10.516822 -8.4265372 -16.474726 -6.6492019 -409.63863 0 844700 -409.63864 -409.63864 -2.0349213 -1.3598401 -2.3935221 -2.3514016 -409.63864 0 844800 -409.63864 -409.63864 -0.68598735 -1.5999541 -0.63143756 0.17342964 -409.63864 0 844900 -409.63864 -409.63864 0.011564933 -0.027178213 -0.021854375 0.083727387 -409.63864 0 845000 -409.63864 -409.63864 0.011943997 0.018365586 0.020018099 -0.0025516935 -409.63864 0 845100 -409.63864 -409.63864 -0.00090754544 -2.849268e-05 0.00041363116 -0.0031077748 -409.63864 0 845200 -409.63864 -409.63864 6.9914003e-06 0.00061624298 -0.00086483122 0.00026956244 -409.63864 0 845300 -409.63864 -409.63864 7.4866566e-07 1.303792e-07 1.3419189e-06 7.7369885e-07 -409.63864 0 845400 -409.63864 -409.63864 6.3725614e-08 5.4635218e-08 7.6874359e-08 5.9667265e-08 -409.63864 0 845423 -409.63864 -409.63864 7.0656782e-09 9.1513829e-09 9.3318393e-09 2.7138123e-09 -409.63864 0 Loop time of 1.66831 on 1 procs for 957 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.635433344 -409.63863658 -409.63863658 Force two-norm initial, final = 0.804339 1.54169e-11 Force max component initial, final = 0.75787 8.00298e-12 Final line search alpha, max atom move = 1 8.00298e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3621 | 1.3621 | 1.3621 | 0.0 | 81.65 Neigh | 0.054884 | 0.054884 | 0.054884 | 0.0 | 3.29 Comm | 0.048644 | 0.048644 | 0.048644 | 0.0 | 2.92 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.06 Other | | 0.2014 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 845423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845423 -409.58405 -409.58405 212.86337 -93.891332 19.868745 712.61268 -409.58405 0 845500 -409.58615 -409.58615 -10.790887 -1.7572708 -13.188793 -17.426598 -409.58615 0 845600 -409.58617 -409.58617 2.5181017 1.4854448 0.23496061 5.8338996 -409.58617 0 845700 -409.58617 -409.58617 0.23983107 -0.43736735 0.19981304 0.95704752 -409.58617 0 845800 -409.58617 -409.58617 0.15620543 0.13348908 0.17437937 0.16074784 -409.58617 0 845900 -409.58617 -409.58617 0.00011028271 0.00015519269 0.00019711137 -2.1455925e-05 -409.58617 0 846000 -409.58617 -409.58617 6.8831478e-07 9.6978719e-07 7.9224667e-07 3.0291048e-07 -409.58617 0 846002 -409.58617 -409.58617 -1.9233573e-08 -3.7207714e-08 1.4693865e-08 -3.518687e-08 -409.58617 0 Loop time of 0.738894 on 1 procs for 579 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.584045675 -409.586168855 -409.586168855 Force two-norm initial, final = 0.646416 9.91558e-11 Force max component initial, final = 0.611159 3.19195e-11 Final line search alpha, max atom move = 1 3.19195e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5578 | 0.5578 | 0.5578 | 0.0 | 75.49 Neigh | 0.067418 | 0.067418 | 0.067418 | 0.0 | 9.12 Comm | 0.019104 | 0.019104 | 0.019104 | 0.0 | 2.59 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.08 Other | | 0.09389 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846002 -409.54359 -409.54359 178.19569 -28.317298 19.722843 543.18152 -409.54359 0 846100 -409.54485 -409.54485 -1.7092197 13.25135 -7.2152176 -11.163792 -409.54485 0 846200 -409.54486 -409.54486 2.0128243 0.35595478 3.0897945 2.5927238 -409.54486 0 846300 -409.54486 -409.54486 0.48804722 0.86377082 0.13724442 0.46312641 -409.54486 0 846400 -409.54486 -409.54486 -0.034703632 -0.0058165719 -0.042254609 -0.056039715 -409.54486 0 846500 -409.54486 -409.54486 -0.019529768 -0.018823134 -0.023592208 -0.016173962 -409.54486 0 846539 -409.54486 -409.54486 0.00079463703 0.00058237877 -0.00067499299 0.0024765253 -409.54486 0 Loop time of 0.664066 on 1 procs for 537 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.54358518 -409.544856776 -409.544856776 Force two-norm initial, final = 0.490229 6.65519e-06 Force max component initial, final = 0.465941 2.12432e-06 Final line search alpha, max atom move = 1 2.12432e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53965 | 0.53965 | 0.53965 | 0.0 | 81.27 Neigh | 0.059771 | 0.059771 | 0.059771 | 0.0 | 9.00 Comm | 0.01677 | 0.01677 | 0.01677 | 0.0 | 2.53 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.08 Other | | 0.04726 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 846539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846539 -409.51517 -409.51517 130.00016 9.0213211 12.88083 368.09834 -409.51517 0 846600 -409.51577 -409.51577 0.046794357 14.634555 -5.1873149 -9.3068566 -409.51577 0 846700 -409.51578 -409.51578 -1.1132902 -1.8671178 -0.49715082 -0.97560191 -409.51578 0 846800 -409.51578 -409.51578 0.81615131 -0.13877821 1.0688001 1.5184321 -409.51578 0 846900 -409.51578 -409.51578 -0.1196354 0.023583663 0.003380746 -0.38587059 -409.51578 0 847000 -409.51578 -409.51578 -0.00075610985 -0.002283719 -1.5952379e-05 3.1341819e-05 -409.51578 0 847100 -409.51578 -409.51578 0.00013196152 0.00010090212 0.00014228034 0.00015270209 -409.51578 0 847200 -409.51578 -409.51578 3.7545423e-06 2.2944487e-05 4.362563e-06 -1.6043423e-05 -409.51578 0 847300 -409.51578 -409.51578 7.528548e-07 1.3409779e-06 9.7995255e-07 -6.2366083e-08 -409.51578 0 847361 -409.51578 -409.51578 1.7277526e-08 2.3180882e-08 1.7043813e-08 1.1607884e-08 -409.51578 0 Loop time of 1.42121 on 1 procs for 822 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.515171343 -409.515780775 -409.515780775 Force two-norm initial, final = 0.33244 3.31345e-11 Force max component initial, final = 0.315807 1.98904e-11 Final line search alpha, max atom move = 1 1.98904e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1993 | 1.1993 | 1.1993 | 0.0 | 84.39 Neigh | 0.018722 | 0.018722 | 0.018722 | 0.0 | 1.32 Comm | 0.057011 | 0.057011 | 0.057011 | 0.0 | 4.01 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.06 Other | | 0.1452 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847361 -409.49995 -409.49995 68.225051 14.265799 0.76407145 189.64528 -409.49995 0 847400 -409.50012 -409.50012 -6.4889689 -12.674142 -4.1556479 -2.6371165 -409.50012 0 847500 -409.50013 -409.50013 0.88983173 2.8135342 -0.83221693 0.68817794 -409.50013 0 847600 -409.50013 -409.50013 0.68935903 -0.080001619 -0.4135069 2.5615856 -409.50013 0 847700 -409.50013 -409.50013 0.98955248 1.3612725 1.1524969 0.45488808 -409.50013 0 847800 -409.50013 -409.50013 -0.13472736 0.026908273 -0.22558182 -0.20550853 -409.50013 0 847900 -409.50013 -409.50013 -0.0025717911 -0.011754115 0.0066336943 -0.0025949524 -409.50013 0 848000 -409.50013 -409.50013 -0.00025322595 -0.00018820989 -0.00034974986 -0.0002217181 -409.50013 0 848100 -409.50013 -409.50013 4.4963616e-05 6.5517343e-05 2.4309013e-05 4.5064491e-05 -409.50013 0 848200 -409.50013 -409.50013 -1.4977072e-08 -7.0617924e-09 -2.7610787e-08 -1.0258636e-08 -409.50013 0 848241 -409.50013 -409.50013 1.7697318e-09 6.8315355e-10 8.7994944e-10 3.7460924e-09 -409.50013 0 Loop time of 1.08192 on 1 procs for 880 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.499953979 -409.500128065 -409.500128065 Force two-norm initial, final = 0.172137 3.90358e-12 Force max component initial, final = 0.162725 3.21434e-12 Final line search alpha, max atom move = 1 3.21434e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91674 | 0.91674 | 0.91674 | 0.0 | 84.73 Neigh | 0.012746 | 0.012746 | 0.012746 | 0.0 | 1.18 Comm | 0.044979 | 0.044979 | 0.044979 | 0.0 | 4.16 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.09 Other | | 0.1063 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 848241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848241 -409.49882 -409.49882 5.4567525 13.129074 -12.079429 15.320613 -409.49882 0 848300 -409.49883 -409.49883 -0.33645666 -1.455535 -0.96293453 1.4090995 -409.49883 0 848400 -409.49883 -409.49883 -0.53359978 -1.0162955 -1.1715192 0.58701536 -409.49883 0 848500 -409.49883 -409.49883 -0.015709054 0.013398137 -0.066096516 0.0055712147 -409.49883 0 848600 -409.49883 -409.49883 0.50782675 0.49345256 0.44732792 0.58269977 -409.49883 0 848700 -409.49883 -409.49883 0.00041021331 0.00022295016 -0.001057966 0.0020656558 -409.49883 0 848800 -409.49883 -409.49883 -2.7767185e-06 -2.1767558e-05 1.6069452e-05 -2.6320492e-06 -409.49883 0 848900 -409.49883 -409.49883 -1.0579669e-07 -6.1190196e-07 4.8130045e-07 -1.8678856e-07 -409.49883 0 848947 -409.49883 -409.49883 -5.9464944e-09 -1.3345127e-09 -9.8917602e-09 -6.6132103e-09 -409.49883 0 Loop time of 0.87425 on 1 procs for 706 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.498820276 -409.498830618 -409.498830618 Force two-norm initial, final = 0.0243984 1.39677e-11 Force max component initial, final = 0.0131467 8.48832e-12 Final line search alpha, max atom move = 1 8.48832e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75729 | 0.75729 | 0.75729 | 0.0 | 86.62 Neigh | 0.0043247 | 0.0043247 | 0.0043247 | 0.0 | 0.49 Comm | 0.022314 | 0.022314 | 0.022314 | 0.0 | 2.55 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.09 Other | | 0.08936 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848947 -409.51174 -409.51174 -57.24168 9.2406156 -25.321078 -155.64458 -409.51174 0 849000 -409.51186 -409.51186 1.5919048 3.6450023 -0.74183357 1.8725456 -409.51186 0 849100 -409.51187 -409.51187 2.0795763 1.4014159 2.707812 2.129501 -409.51187 0 849200 -409.51187 -409.51187 0.43341119 0.83063147 -0.10726503 0.57686712 -409.51187 0 849300 -409.51187 -409.51187 0.20836011 -1.1788914 2.8337121 -1.0297403 -409.51187 0 849400 -409.51187 -409.51187 -0.00070413498 0.028125289 -0.027072438 -0.0031652555 -409.51187 0 849500 -409.51187 -409.51187 -0.0041893249 0.0070891093 -0.009011378 -0.010645706 -409.51187 0 849600 -409.51187 -409.51187 -2.5144549e-05 -0.0001539233 0.00013186566 -5.3376017e-05 -409.51187 0 849700 -409.51187 -409.51187 -7.6292224e-07 6.5867414e-06 -8.5157634e-06 -3.5974475e-07 -409.51187 0 849780 -409.51187 -409.51187 1.5252706e-08 -1.5044785e-08 4.7224176e-08 1.3578727e-08 -409.51187 0 Loop time of 1.04566 on 1 procs for 833 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.511743116 -409.51186719 -409.51186719 Force two-norm initial, final = 0.143029 4.44817e-11 Force max component initial, final = 0.13356 4.0522e-11 Final line search alpha, max atom move = 1 4.0522e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90213 | 0.90213 | 0.90213 | 0.0 | 86.27 Neigh | 0.014211 | 0.014211 | 0.014211 | 0.0 | 1.36 Comm | 0.027657 | 0.027657 | 0.027657 | 0.0 | 2.64 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.09 Other | | 0.1005 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849780 -409.53774 -409.53774 -120.42174 4.5369669 -38.640519 -327.16168 -409.53774 0 849800 -409.5382 -409.5382 -44.611114 36.030681 -63.968228 -105.89579 -409.5382 0 849900 -409.53824 -409.53824 4.5030341 4.927869 4.4208762 4.160357 -409.53824 0 850000 -409.53825 -409.53825 -1.1096924 -1.5611996 -0.72901962 -1.0388581 -409.53825 0 850100 -409.53825 -409.53825 0.061542269 -0.10321833 0.10518553 0.18265961 -409.53825 0 850200 -409.53825 -409.53825 1.1583598e-05 -0.003027715 0.0038539773 -0.00079151155 -409.53825 0 850300 -409.53825 -409.53825 -1.1398784e-05 -1.153015e-05 -1.0504208e-05 -1.2161995e-05 -409.53825 0 850400 -409.53825 -409.53825 -1.0958449e-08 2.3920983e-08 -7.4323978e-09 -4.9363933e-08 -409.53825 0 850461 -409.53825 -409.53825 -3.7022976e-10 6.9303892e-10 9.4405535e-10 -2.7477835e-09 -409.53825 0 Loop time of 0.793068 on 1 procs for 681 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.537735034 -409.538245593 -409.538245593 Force two-norm initial, final = 0.297153 4.369e-12 Force max component initial, final = 0.280725 2.35776e-12 Final line search alpha, max atom move = 1 2.35776e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67799 | 0.67799 | 0.67799 | 0.0 | 85.49 Neigh | 0.016446 | 0.016446 | 0.016446 | 0.0 | 2.07 Comm | 0.020379 | 0.020379 | 0.020379 | 0.0 | 2.57 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.09 Other | | 0.07743 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850461 -409.57569 -409.57569 -173.73183 25.00826 -47.152704 -499.05104 -409.57569 0 850500 -409.57679 -409.57679 4.6543286 -23.466458 25.335546 12.093898 -409.57679 0 850600 -409.57684 -409.57684 -3.5725064 -7.3780354 -1.1844691 -2.1550147 -409.57684 0 850700 -409.57684 -409.57684 -0.75514615 -1.229306 -0.17322063 -0.86291182 -409.57684 0 850800 -409.57684 -409.57684 -0.11724462 -0.034832923 -0.15271522 -0.16418571 -409.57684 0 850900 -409.57684 -409.57684 -0.010340048 -0.034252841 -0.012706577 0.015939273 -409.57684 0 851000 -409.57684 -409.57684 0.0045837598 0.0027971399 0.0076973682 0.0032567712 -409.57684 0 851040 -409.57684 -409.57684 -0.00016673453 -4.5104563e-05 -8.9615181e-05 -0.00036548384 -409.57684 0 Loop time of 0.80744 on 1 procs for 579 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.575690781 -409.576839475 -409.576839475 Force two-norm initial, final = 0.451333 5.70031e-07 Force max component initial, final = 0.428167 3.13575e-07 Final line search alpha, max atom move = 1 3.13575e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68896 | 0.68896 | 0.68896 | 0.0 | 85.33 Neigh | 0.030276 | 0.030276 | 0.030276 | 0.0 | 3.75 Comm | 0.019162 | 0.019162 | 0.019162 | 0.0 | 2.37 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.07 Other | | 0.06832 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 851040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851040 -409.62494 -409.62494 -214.34911 75.571073 -46.353285 -672.26513 -409.62494 0 851100 -409.62694 -409.62694 -15.580851 -10.731451 -2.4051724 -33.605929 -409.62694 0 851200 -409.62696 -409.62696 -2.2214022 -1.5945164 -0.79694184 -4.2727484 -409.62696 0 851300 -409.62696 -409.62696 -0.47145318 -1.8639127 0.1180711 0.3314821 -409.62696 0 851400 -409.62696 -409.62696 -1.1755885 -0.7998779 -1.5231527 -1.2037349 -409.62696 0 851500 -409.62696 -409.62696 -0.061515938 0.13562117 -0.0052822717 -0.31488672 -409.62696 0 851600 -409.62696 -409.62696 -0.010285404 -0.0087398661 -0.017602408 -0.0045139375 -409.62696 0 851700 -409.62696 -409.62696 0.0017782116 0.00096900449 0.0021943707 0.0021712597 -409.62696 0 851800 -409.62696 -409.62696 3.4883918e-06 -0.00033859408 0.00020443073 0.00014462853 -409.62696 0 851900 -409.62696 -409.62696 -1.3175161e-07 -1.7621436e-07 -1.8979324e-07 -2.9247227e-08 -409.62696 0 852000 -409.62696 -409.62696 1.884433e-08 3.312159e-08 -2.4380223e-09 2.5849421e-08 -409.62696 0 852021 -409.62696 -409.62696 -5.6202494e-11 -2.2804304e-09 -5.0785565e-09 7.1903795e-09 -409.62696 0 Loop time of 1.15284 on 1 procs for 981 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.624936143 -409.626960598 -409.626960598 Force two-norm initial, final = 0.607704 8.16346e-12 Force max component initial, final = 0.576679 6.16834e-12 Final line search alpha, max atom move = 1 6.16834e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96343 | 0.96343 | 0.96343 | 0.0 | 83.57 Neigh | 0.058032 | 0.058032 | 0.058032 | 0.0 | 5.03 Comm | 0.034646 | 0.034646 | 0.034646 | 0.0 | 3.01 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.09 Other | | 0.09548 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 53 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852021 -409.68529 -409.68529 -254.90465 121.8877 -40.175019 -846.42662 -409.68529 0 852100 -409.68838 -409.68838 3.2940884 -12.685203 14.257952 8.3095158 -409.68838 0 852200 -409.68844 -409.68844 -1.4360913 -1.7272986 0.34996382 -2.930939 -409.68844 0 852300 -409.68844 -409.68844 -1.0555088 -0.16470205 -0.59291786 -2.4089066 -409.68844 0 852400 -409.68844 -409.68844 -0.075810243 -0.0026615611 -0.088684863 -0.13608431 -409.68844 0 852500 -409.68844 -409.68844 -0.050635854 -0.24404954 -0.059170176 0.15131215 -409.68844 0 852600 -409.68844 -409.68844 -0.011827869 0.020866262 -0.033799651 -0.022550217 -409.68844 0 852671 -409.68844 -409.68844 0.0095552926 0.025653945 0.022252405 -0.019240472 -409.68844 0 Loop time of 1.04777 on 1 procs for 650 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.685286383 -409.68844176 -409.68844176 Force two-norm initial, final = 0.765246 5.25458e-05 Force max component initial, final = 0.725922 2.19929e-05 Final line search alpha, max atom move = 1 2.19929e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9123 | 0.9123 | 0.9123 | 0.0 | 87.07 Neigh | 0.04884 | 0.04884 | 0.04884 | 0.0 | 4.66 Comm | 0.022603 | 0.022603 | 0.022603 | 0.0 | 2.16 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.07 Other | | 0.06324 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 852671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852671 -409.75707 -409.75707 -308.93831 125.63669 -38.584169 -1013.8674 -409.75707 0 852700 -409.76134 -409.76134 6.9969746 33.524695 -31.589333 19.055562 -409.76134 0 852800 -409.76151 -409.76151 4.6820374 12.704524 5.5896174 -4.2480294 -409.76151 0 852900 -409.76154 -409.76154 9.4284237 13.729032 18.585636 -4.0293973 -409.76154 0 853000 -409.76157 -409.76157 7.0397406 6.0071073 12.77286 2.3392548 -409.76157 0 853100 -409.76161 -409.76161 -0.093228955 0.63997727 -1.2709701 0.35130597 -409.76161 0 853200 -409.76161 -409.76161 1.8501344 2.5607332 1.8538481 1.1358219 -409.76161 0 853300 -409.76161 -409.76161 -0.17284956 0.21212733 -0.34575596 -0.38492006 -409.76161 0 853400 -409.76161 -409.76161 -0.069937643 -0.10999727 -0.025342449 -0.074473206 -409.76161 0 853500 -409.76161 -409.76161 -1.3587687e-06 0.00018522353 -5.9020754e-05 -0.00013027908 -409.76161 0 853600 -409.76161 -409.76161 4.7999032e-07 -2.7876963e-07 1.6064343e-06 1.1230628e-07 -409.76161 0 853608 -409.76161 -409.76161 -1.1165615e-07 -1.3163002e-07 -7.9685667e-08 -1.2365277e-07 -409.76161 0 Loop time of 1.66411 on 1 procs for 937 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.75706867 -409.761609652 -409.761609652 Force two-norm initial, final = 0.913247 2.42928e-10 Force max component initial, final = 0.8693 1.12807e-10 Final line search alpha, max atom move = 1 1.12807e-10 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3958 | 1.3958 | 1.3958 | 0.0 | 83.87 Neigh | 0.10698 | 0.10698 | 0.10698 | 0.0 | 6.43 Comm | 0.045036 | 0.045036 | 0.045036 | 0.0 | 2.71 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.00099778 | 0.00099778 | 0.00099778 | 0.0 | 0.06 Other | | 0.1151 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 192 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 : 853608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853608 -409.84105 -409.84105 -373.78769 83.992128 -44.667232 -1160.688 -409.84105 0 853700 -409.84709 -409.84709 52.34022 11.988957 77.8116 67.220102 -409.84709 0 853800 -409.84712 -409.84712 0.027518125 0.025429331 -0.047563011 0.10468805 -409.84712 0 853900 -409.84713 -409.84713 0.021737635 0.69600609 -0.58917759 -0.041615601 -409.84713 0 854000 -409.84713 -409.84713 5.4657723e-05 0.00060820853 -0.0053028374 0.0048586021 -409.84713 0 854100 -409.84713 -409.84713 1.8278087e-07 -3.430356e-07 3.7699169e-07 5.1438653e-07 -409.84713 0 854175 -409.84713 -409.84713 -6.3552211e-09 2.7631821e-09 4.2090538e-09 -2.6037899e-08 -409.84713 0 Loop time of 0.740041 on 1 procs for 567 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.841048123 -409.847125288 -409.847125288 Force two-norm initial, final = 1.0413 4.21108e-11 Force max component initial, final = 0.994876 2.23212e-11 Final line search alpha, max atom move = 1 2.23212e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58658 | 0.58658 | 0.58658 | 0.0 | 79.26 Neigh | 0.069978 | 0.069978 | 0.069978 | 0.0 | 9.46 Comm | 0.023832 | 0.023832 | 0.023832 | 0.0 | 3.22 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.08 Other | | 0.05893 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 854175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854175 -409.93763 -409.93763 -422.74243 41.623935 -42.696887 -1267.1543 -409.93763 0 854200 -409.94453 -409.94453 5.6955291 -133.58481 -45.632135 196.30353 -409.94453 0 854300 -409.94508 -409.94508 -0.60763832 -0.65128523 -1.0891526 -0.082477128 -409.94508 0 854400 -409.94509 -409.94509 -0.66867036 -0.49674219 -1.2029273 -0.30634162 -409.94509 0 854500 -409.94509 -409.94509 -0.26116695 -0.10807849 -0.50297867 -0.17244369 -409.94509 0 854600 -409.94509 -409.94509 -0.0054048351 -0.0078731095 -0.0045004717 -0.0038409241 -409.94509 0 854700 -409.94509 -409.94509 -0.00028782822 0.00059643491 -0.0013391277 -0.00012079185 -409.94509 0 854800 -409.94509 -409.94509 -1.9272085e-06 -3.2776993e-06 -3.3791011e-06 8.751749e-07 -409.94509 0 854900 -409.94509 -409.94509 2.4365732e-08 3.638005e-08 -7.189676e-08 1.0861391e-07 -409.94509 0 854992 -409.94509 -409.94509 -7.6639706e-09 -1.3594426e-08 -5.3450878e-09 -4.0523985e-09 -409.94509 0 Loop time of 1.07129 on 1 procs for 817 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.937625998 -409.945085528 -409.945085528 Force two-norm initial, final = 1.13615 1.33057e-11 Force max component initial, final = 1.08573 1.16414e-11 Final line search alpha, max atom move = 1 1.16414e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89749 | 0.89749 | 0.89749 | 0.0 | 83.78 Neigh | 0.043876 | 0.043876 | 0.043876 | 0.0 | 4.10 Comm | 0.038424 | 0.038424 | 0.038424 | 0.0 | 3.59 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.08 Other | | 0.09052 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 854992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854992 -410.04525 -410.04525 -434.88863 26.234512 -15.556249 -1315.3442 -410.04525 0 855000 -410.05132 -410.05132 463.99121 735.03265 209.31829 447.6227 -410.05132 0 855100 -410.05356 -410.05356 11.809273 18.829344 0.95866333 15.639813 -410.05356 0 855200 -410.05356 -410.05356 -2.6534914 1.339091 -5.8712166 -3.4283485 -410.05356 0 855300 -410.05356 -410.05356 -0.14431911 0.43318119 -0.36016497 -0.50597354 -410.05356 0 855400 -410.05356 -410.05356 -0.095282143 -0.069139477 -0.077937828 -0.13876912 -410.05356 0 855500 -410.05356 -410.05356 -0.068182401 -0.15266397 0.0041560206 -0.056039254 -410.05356 0 855600 -410.05356 -410.05356 -0.026253444 -0.024665372 -0.016844282 -0.037250677 -410.05356 0 855700 -410.05356 -410.05356 5.4921515e-06 -0.00090365168 0.0005017942 0.00041833393 -410.05356 0 855800 -410.05356 -410.05356 -7.7130292e-07 -8.0150256e-07 -1.121664e-06 -3.9074221e-07 -410.05356 0 855900 -410.05356 -410.05356 3.2717756e-09 8.5533833e-09 -2.1047452e-10 1.472418e-09 -410.05356 0 855912 -410.05356 -410.05356 -5.3645986e-09 -2.4003691e-09 -5.9464543e-09 -7.7469723e-09 -410.05356 0 Loop time of 1.39408 on 1 procs for 920 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.045249748 -410.053561875 -410.053561875 Force two-norm initial, final = 1.18086 1.01717e-11 Force max component initial, final = 1.12657 6.63635e-12 Final line search alpha, max atom move = 1 6.63635e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2059 | 1.2059 | 1.2059 | 0.0 | 86.50 Neigh | 0.043442 | 0.043442 | 0.043442 | 0.0 | 3.12 Comm | 0.029096 | 0.029096 | 0.029096 | 0.0 | 2.09 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 0.07 Other | | 0.1144 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 855912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855912 -410.15951 -410.15951 -411.78742 21.957103 36.59739 -1293.9168 -410.15951 0 856000 -410.16788 -410.16788 -0.73209726 -1.3351799 -1.4140844 0.55297258 -410.16788 0 856100 -410.16789 -410.16789 3.4077335 2.7308506 4.5132028 2.979147 -410.16789 0 856200 -410.1679 -410.1679 -0.023227465 -0.24012108 -0.17613577 0.34657445 -410.1679 0 856300 -410.1679 -410.1679 -0.010396125 0.012306581 0.042722785 -0.086217742 -410.1679 0 856400 -410.1679 -410.1679 -0.0089847887 -0.005563254 0.0004464147 -0.021837527 -410.1679 0 856483 -410.1679 -410.1679 3.8350683e-05 -5.1683537e-05 0.00011773775 4.8997839e-05 -410.1679 0 Loop time of 0.751449 on 1 procs for 571 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.159507896 -410.167895188 -410.167895188 Force two-norm initial, final = 1.16511 3.14638e-07 Force max component initial, final = 1.10778 1.00762e-07 Final line search alpha, max atom move = 1 1.00762e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63765 | 0.63765 | 0.63765 | 0.0 | 84.86 Neigh | 0.029675 | 0.029675 | 0.029675 | 0.0 | 3.95 Comm | 0.017957 | 0.017957 | 0.017957 | 0.0 | 2.39 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.08 Other | | 0.06549 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 856483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856483 -410.27354 -410.27354 -365.87036 1.8577409 102.3545 -1201.8233 -410.27354 0 856500 -410.28026 -410.28026 17.591192 59.873037 -14.558855 7.4593942 -410.28026 0 856600 -410.28115 -410.28115 17.855579 30.927035 32.459948 -9.8202459 -410.28115 0 856700 -410.28116 -410.28116 -0.32238797 1.1440391 -3.5338474 1.4226445 -410.28116 0 856800 -410.28117 -410.28117 0.11670199 -1.0057634 0.3641132 0.99175617 -410.28117 0 856900 -410.28117 -410.28117 0.093532572 0.14437711 0.10432913 0.031891479 -410.28117 0 856908 -410.28117 -410.28117 0.019937036 -0.023889649 0.0418667 0.041834058 -410.28117 0 Loop time of 0.452925 on 1 procs for 425 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.273538789 -410.281165956 -410.281165956 Force two-norm initial, final = 1.08899 8.94832e-05 Force max component initial, final = 1.02856 3.58176e-05 Final line search alpha, max atom move = 1 3.58176e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35883 | 0.35883 | 0.35883 | 0.0 | 79.23 Neigh | 0.043345 | 0.043345 | 0.043345 | 0.0 | 9.57 Comm | 0.014359 | 0.014359 | 0.014359 | 0.0 | 3.17 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.09 Other | | 0.03589 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 856908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856908 -410.3791 -410.3791 -306.8467 -46.083468 170.65954 -1045.1162 -410.3791 0 857000 -410.3852 -410.3852 1.3036021 0.91581823 1.599117 1.3958711 -410.3852 0 857100 -410.38523 -410.38523 -5.6544227 -6.709654 -1.358609 -8.8950052 -410.38523 0 857200 -410.38523 -410.38523 0.028714502 0.21180547 0.0057787658 -0.13144073 -410.38523 0 857300 -410.38523 -410.38523 0.061275338 0.079200617 0.072301114 0.032324283 -410.38523 0 857400 -410.38523 -410.38523 0.00091828424 0.0013431282 0.00050467758 0.00090704691 -410.38523 0 857500 -410.38523 -410.38523 5.9751614e-05 7.1140381e-05 5.0815376e-05 5.7299084e-05 -410.38523 0 857600 -410.38523 -410.38523 1.9043473e-06 2.3391216e-06 5.1436686e-07 2.8595534e-06 -410.38523 0 857700 -410.38523 -410.38523 -5.357135e-09 1.2171224e-08 -1.7161815e-07 1.4337553e-07 -410.38523 0 857713 -410.38523 -410.38523 5.1915592e-09 4.5644816e-09 5.0538797e-09 5.9563162e-09 -410.38523 0 Loop time of 1.47032 on 1 procs for 805 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.379099653 -410.38523014 -410.38523014 Force two-norm initial, final = 0.959761 9.46304e-12 Force max component initial, final = 0.894177 5.09744e-12 Final line search alpha, max atom move = 1 5.09744e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2749 | 1.2749 | 1.2749 | 0.0 | 86.71 Neigh | 0.031753 | 0.031753 | 0.031753 | 0.0 | 2.16 Comm | 0.025399 | 0.025399 | 0.025399 | 0.0 | 1.73 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.06 Other | | 0.1373 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 857713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857713 -410.46785 -410.46785 -239.90591 -118.34604 234.20534 -835.57704 -410.46785 0 857800 -410.47202 -410.47202 -10.072088 -1.0679878 -25.645421 -3.5028546 -410.47202 0 857900 -410.47203 -410.47203 -5.9092774 -8.7605219 -3.0426599 -5.9246504 -410.47203 0 858000 -410.47203 -410.47203 -3.1463296 -2.2104074 -4.8787463 -2.349835 -410.47203 0 858100 -410.47203 -410.47203 -0.26893227 -0.26589979 -0.27224563 -0.26865139 -410.47203 0 858200 -410.47203 -410.47203 0.0029869036 0.0029958544 0.0027665838 0.0031982726 -410.47203 0 858300 -410.47203 -410.47203 3.8127438e-06 -0.00012561532 9.8531523e-05 3.8522024e-05 -410.47203 0 858400 -410.47203 -410.47203 -1.2147907e-08 -1.4920878e-07 1.4516174e-08 9.8248882e-08 -410.47203 0 858500 -410.47203 -410.47203 -1.7598366e-08 -5.0742016e-08 -2.6920703e-08 2.4867622e-08 -410.47203 0 858507 -410.47203 -410.47203 1.2333703e-09 4.222738e-08 -4.4940293e-08 6.4130242e-09 -410.47203 0 Loop time of 0.974626 on 1 procs for 794 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.467852351 -410.472032388 -410.472032388 Force two-norm initial, final = 0.793355 5.3513e-11 Force max component initial, final = 0.714728 3.84258e-11 Final line search alpha, max atom move = 1 3.84258e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83482 | 0.83482 | 0.83482 | 0.0 | 85.66 Neigh | 0.025013 | 0.025013 | 0.025013 | 0.0 | 2.57 Comm | 0.024622 | 0.024622 | 0.024622 | 0.0 | 2.53 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.08 Other | | 0.08921 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19754 ave 19754 max 19754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19754 Ave neighs/atom = 170.293 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 : 858507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858507 -410.53294 -410.53294 -167.47025 -202.11308 289.41839 -589.71607 -410.53294 0 858600 -410.53516 -410.53516 3.5777543 -5.7592769 2.3770594 14.115481 -410.53516 0 858700 -410.53518 -410.53518 1.6736091 -1.6112722 0.88050682 5.7515927 -410.53518 0 858800 -410.53518 -410.53518 -2.4086964 -5.1618393 -1.0935009 -0.97074909 -410.53518 0 858900 -410.53518 -410.53518 0.3905051 0.10347786 0.4296595 0.63837792 -410.53518 0 859000 -410.53518 -410.53518 0.091248616 0.33392413 -0.20124542 0.14106714 -410.53518 0 859100 -410.53518 -410.53518 0.010737487 -0.010871186 0.01906105 0.024022596 -410.53518 0 859200 -410.53518 -410.53518 0.043354926 0.071498439 0.01524318 0.043323159 -410.53518 0 859300 -410.53518 -410.53518 8.9250402e-08 2.6223173e-06 6.7800812e-07 -3.0325743e-06 -410.53518 0 859400 -410.53518 -410.53518 -3.0890138e-08 -5.5354142e-08 -2.1718386e-08 -1.5597887e-08 -410.53518 0 859446 -410.53518 -410.53518 4.9097896e-10 -2.9392441e-09 -2.5246266e-09 6.9368076e-09 -410.53518 0 Loop time of 1.63981 on 1 procs for 939 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.532942717 -410.535177151 -410.535177151 Force two-norm initial, final = 0.618044 9.43131e-12 Force max component initial, final = 0.504334 5.93355e-12 Final line search alpha, max atom move = 1 5.93355e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3523 | 1.3523 | 1.3523 | 0.0 | 82.47 Neigh | 0.048339 | 0.048339 | 0.048339 | 0.0 | 2.95 Comm | 0.053031 | 0.053031 | 0.053031 | 0.0 | 3.23 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.06 Other | | 0.185 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19738 ave 19738 max 19738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19738 Ave neighs/atom = 170.155 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859446 -410.57061 -410.57061 -93.266887 -282.34779 333.03554 -330.48841 -410.57061 0 859500 -410.57139 -410.57139 -7.9516335 -11.320217 -13.160592 0.62590819 -410.57139 0 859600 -410.57141 -410.57141 -0.43246541 -2.6294356 -1.213048 2.5450874 -410.57141 0 859700 -410.57142 -410.57142 -1.2546057 -3.0570901 0.13216042 -0.83888748 -410.57142 0 859800 -410.57142 -410.57142 -0.12181734 -0.10727311 -0.078308932 -0.17986998 -410.57142 0 859900 -410.57142 -410.57142 0.00028712048 -0.011613527 0.0061973034 0.0062775847 -410.57142 0 860000 -410.57142 -410.57142 -0.0012039422 -0.00318138 -0.00058210959 0.00015166312 -410.57142 0 860100 -410.57142 -410.57142 -8.5931329e-06 -0.00063346184 0.00068141 -7.3727554e-05 -410.57142 0 860200 -410.57142 -410.57142 3.3719403e-07 -1.2570125e-05 -2.8343487e-06 1.6416056e-05 -410.57142 0 860300 -410.57142 -410.57142 2.9755916e-08 1.2403772e-07 2.1196179e-08 -5.5966155e-08 -410.57142 0 860325 -410.57142 -410.57142 -4.2938315e-09 -5.2995965e-09 3.060768e-09 -1.0642666e-08 -410.57142 0 Loop time of 1.12156 on 1 procs for 879 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.57061382 -410.571415735 -410.571415735 Force two-norm initial, final = 0.481356 1.22921e-11 Force max component initial, final = 0.284781 9.10161e-12 Final line search alpha, max atom move = 1 9.10161e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97651 | 0.97651 | 0.97651 | 0.0 | 87.07 Neigh | 0.024401 | 0.024401 | 0.024401 | 0.0 | 2.18 Comm | 0.026211 | 0.026211 | 0.026211 | 0.0 | 2.34 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.08 Other | | 0.0934 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 860325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860325 -410.58123 -410.58123 -25.033254 -347.11919 361.08338 -89.063957 -410.58123 0 860400 -410.5814 -410.5814 2.366583 4.1897479 2.9928154 -0.082814426 -410.5814 0 860500 -410.5814 -410.5814 -0.20436007 -0.21082425 -0.37264288 -0.029613093 -410.5814 0 860600 -410.5814 -410.5814 -0.057594596 -0.065728589 -0.071440449 -0.035614751 -410.5814 0 860700 -410.5814 -410.5814 -0.0096741782 -0.29399493 0.091744609 0.17322778 -410.5814 0 860800 -410.5814 -410.5814 -0.00039100263 -0.00061548537 -0.00024145158 -0.00031607095 -410.5814 0 860900 -410.5814 -410.5814 -3.2767748e-06 3.5775639e-06 -1.3024782e-06 -1.210541e-05 -410.5814 0 861000 -410.5814 -410.5814 1.0607542e-07 8.7948326e-07 6.3145596e-07 -1.1927129e-06 -410.5814 0 861019 -410.5814 -410.5814 -2.1216069e-08 9.0605143e-09 1.9464646e-08 -9.2173368e-08 -410.5814 0 Loop time of 0.681879 on 1 procs for 694 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.58123271 -410.581397802 -410.581397802 Force two-norm initial, final = 0.436492 1.60716e-10 Force max component initial, final = 0.308744 7.88151e-11 Final line search alpha, max atom move = 1 7.88151e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59448 | 0.59448 | 0.59448 | 0.0 | 87.18 Neigh | 0.0072279 | 0.0072279 | 0.0072279 | 0.0 | 1.06 Comm | 0.019193 | 0.019193 | 0.019193 | 0.0 | 2.81 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.09 Other | | 0.06022 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861019 -410.56901 -410.56901 28.415775 -388.62954 369.83664 104.04022 -410.56901 0 861100 -410.5692 -410.5692 -1.2395136 -1.0571835 -1.2338463 -1.4275111 -410.5692 0 861200 -410.5692 -410.5692 0.012557178 0.014955226 0.065032657 -0.042316349 -410.5692 0 861300 -410.5692 -410.5692 0.00033050081 0.0032067805 -0.0052906681 0.00307539 -410.5692 0 861400 -410.5692 -410.5692 -3.2352127e-07 -0.00015780846 -0.00014900018 0.00030583808 -410.5692 0 861445 -410.5692 -410.5692 -8.1062306e-08 6.8048246e-08 -1.0739382e-07 -2.0384134e-07 -410.5692 0 Loop time of 0.567479 on 1 procs for 426 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.569009673 -410.569197978 -410.569197978 Force two-norm initial, final = 0.468948 2.42865e-10 Force max component initial, final = 0.332291 1.74285e-10 Final line search alpha, max atom move = 1 1.74285e-10 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49677 | 0.49677 | 0.49677 | 0.0 | 87.54 Neigh | 0.0068715 | 0.0068715 | 0.0068715 | 0.0 | 1.21 Comm | 0.01248 | 0.01248 | 0.01248 | 0.0 | 2.20 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.08 Other | | 0.05081 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 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 : 861445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861445 -410.54044 -410.54044 64.631392 -400.07736 357.95929 236.01224 -410.54044 0 861500 -410.54092 -410.54092 -1.4913849 -1.50451 0.30300916 -3.272654 -410.54092 0 861600 -410.54092 -410.54092 -1.4244105 -0.83639771 -2.5497471 -0.88708674 -410.54092 0 861700 -410.54093 -410.54093 -0.50389804 -1.3524121 -0.221351 0.06206894 -410.54093 0 861800 -410.54093 -410.54093 0.012564356 0.0089370228 0.021352997 0.0074030486 -410.54093 0 861900 -410.54093 -410.54093 0.0018977247 0.00043376433 0.0010399475 0.0042194624 -410.54093 0 862000 -410.54093 -410.54093 7.5132501e-07 9.5246693e-07 7.7780753e-07 5.2370056e-07 -410.54093 0 862053 -410.54093 -410.54093 -2.8058341e-09 -1.7536011e-08 -6.4173172e-08 7.3291681e-08 -410.54093 0 Loop time of 0.742008 on 1 procs for 608 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.54044175 -410.540925268 -410.540925268 Force two-norm initial, final = 0.508509 8.86107e-11 Force max component initial, final = 0.342087 6.26633e-11 Final line search alpha, max atom move = 1 6.26633e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65792 | 0.65792 | 0.65792 | 0.0 | 88.67 Neigh | 0.011246 | 0.011246 | 0.011246 | 0.0 | 1.52 Comm | 0.01779 | 0.01779 | 0.01779 | 0.0 | 2.40 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.01 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.08 Other | | 0.05436 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862053 -410.50258 -410.50258 89.575756 -372.83837 327.47625 314.08939 -410.50258 0 862100 -410.5033 -410.5033 -10.981596 -14.00587 -10.798292 -8.140627 -410.5033 0 862200 -410.50332 -410.50332 1.1714509 0.15706399 1.9893753 1.3679132 -410.50332 0 862300 -410.50332 -410.50332 1.2574234 2.8010179 0.15434684 0.8169055 -410.50332 0 862400 -410.50332 -410.50332 0.85650938 0.07320311 1.9565586 0.53976644 -410.50332 0 862500 -410.50332 -410.50332 -0.21045512 -0.1907886 -0.23443968 -0.20613707 -410.50332 0 862600 -410.50332 -410.50332 -0.010275838 -0.0083834894 -0.012786616 -0.0096574077 -410.50332 0 862700 -410.50332 -410.50332 -0.00020435352 -0.00018862977 -0.0001962434 -0.0002281874 -410.50332 0 862800 -410.50332 -410.50332 2.494721e-08 4.7184611e-09 7.3487862e-08 -3.3646929e-09 -410.50332 0 862847 -410.50332 -410.50332 5.017911e-09 8.3978952e-09 8.2139523e-09 -1.5581146e-09 -410.50332 0 Loop time of 1.16963 on 1 procs for 794 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.502582741 -410.503317811 -410.503317811 Force two-norm initial, final = 0.514224 1.5775e-11 Force max component initial, final = 0.31881 7.18365e-12 Final line search alpha, max atom move = 1 7.18365e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0044 | 1.0044 | 1.0044 | 0.0 | 85.87 Neigh | 0.017154 | 0.017154 | 0.017154 | 0.0 | 1.47 Comm | 0.025882 | 0.025882 | 0.025882 | 0.0 | 2.21 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.07 Other | | 0.1212 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862847 -410.46188 -410.46188 115.78657 -288.36599 283.65284 352.07286 -410.46188 0 862900 -410.46269 -410.46269 3.5756317 3.1169768 1.6123532 5.9975651 -410.46269 0 863000 -410.4627 -410.4627 -0.042643218 0.34976429 0.182546 -0.66023995 -410.4627 0 863100 -410.4627 -410.4627 -0.12831289 -0.10608045 -0.17300409 -0.10585413 -410.4627 0 863200 -410.4627 -410.4627 -0.0035690058 0.26535279 0.063192759 -0.33925256 -410.4627 0 863300 -410.4627 -410.4627 4.6815719e-06 -2.5481894e-05 -4.3396863e-05 8.2923473e-05 -410.4627 0 863400 -410.4627 -410.4627 8.3097746e-09 -1.2043069e-07 2.3945727e-08 1.2141429e-07 -410.4627 0 863471 -410.4627 -410.4627 -1.3192048e-08 -1.8216166e-08 -5.6911189e-09 -1.5668859e-08 -410.4627 0 Loop time of 0.847692 on 1 procs for 624 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.461877206 -410.462700268 -410.462700268 Force two-norm initial, final = 0.47388 2.43797e-11 Force max component initial, final = 0.301073 1.55825e-11 Final line search alpha, max atom move = 1 1.55825e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73907 | 0.73907 | 0.73907 | 0.0 | 87.19 Neigh | 0.014768 | 0.014768 | 0.014768 | 0.0 | 1.74 Comm | 0.022067 | 0.022067 | 0.022067 | 0.0 | 2.60 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.08 Other | | 0.07092 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863471 -410.42345 -410.42345 146.61525 -150.06605 231.85969 358.05211 -410.42345 0 863500 -410.42416 -410.42416 -70.769671 -88.124255 -33.846885 -90.337872 -410.42416 0 863600 -410.4242 -410.4242 -2.951926 -1.1653434 -4.8207636 -2.8696709 -410.4242 0 863700 -410.4242 -410.4242 -0.0086059591 0.032526177 0.0099956204 -0.068339675 -410.4242 0 863800 -410.4242 -410.4242 -0.0029621411 -0.0035184129 -0.0030014756 -0.0023665349 -410.4242 0 863900 -410.4242 -410.4242 1.5139652e-07 9.3967986e-08 2.2138452e-07 1.3883704e-07 -410.4242 0 863987 -410.4242 -410.4242 3.6749531e-09 2.988403e-10 -3.7252817e-10 1.1098547e-08 -410.4242 0 Loop time of 0.728434 on 1 procs for 516 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.423448827 -410.424204367 -410.424204367 Force two-norm initial, final = 0.403368 1.19932e-11 Force max component initial, final = 0.306212 9.49118e-12 Final line search alpha, max atom move = 1 9.49118e-12 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62307 | 0.62307 | 0.62307 | 0.0 | 85.54 Neigh | 0.030965 | 0.030965 | 0.030965 | 0.0 | 4.25 Comm | 0.018085 | 0.018085 | 0.018085 | 0.0 | 2.48 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.08 Other | | 0.05566 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19738 ave 19738 max 19738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19738 Ave neighs/atom = 170.155 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 : 863987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863987 -410.3911 -410.3911 165.77078 -6.6323732 174.20439 329.74032 -410.3911 0 864000 -410.39159 -410.39159 50.792754 -19.039723 17.514743 153.90324 -410.39159 0 864100 -410.39167 -410.39167 -0.040574139 -0.006542075 -1.4021821 1.2870018 -410.39167 0 864200 -410.39167 -410.39167 -0.019418816 0.13771661 -0.28832684 0.092353792 -410.39167 0 864300 -410.39167 -410.39167 0.010915779 0.013178814 0.013655804 0.0059127181 -410.39167 0 864400 -410.39167 -410.39167 0.00020852743 0.00020810766 0.00021489291 0.00020258171 -410.39167 0 864500 -410.39167 -410.39167 -1.3130569e-08 1.2865199e-08 -7.1689212e-08 1.9432307e-08 -410.39167 0 864523 -410.39167 -410.39167 1.0403887e-08 -4.9205488e-08 -1.8222729e-08 9.8639877e-08 -410.39167 0 Loop time of 0.737101 on 1 procs for 536 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.391101937 -410.391672546 -410.391672546 Force two-norm initial, final = 0.333752 9.57663e-11 Force max component initial, final = 0.28203 8.43667e-11 Final line search alpha, max atom move = 1 8.43667e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6287 | 0.6287 | 0.6287 | 0.0 | 85.29 Neigh | 0.023901 | 0.023901 | 0.023901 | 0.0 | 3.24 Comm | 0.020403 | 0.020403 | 0.020403 | 0.0 | 2.77 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.09 Other | | 0.06326 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 864523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864523 -410.36777 -410.36777 148.88012 76.534664 109.92036 260.18535 -410.36777 0 864600 -410.36809 -410.36809 1.9582483 2.222169 3.1690889 0.48348711 -410.36809 0 864700 -410.36809 -410.36809 0.12408497 0.042700267 0.44600008 -0.11644545 -410.36809 0 864800 -410.36809 -410.36809 0.26263132 0.34477441 0.23919372 0.20392584 -410.36809 0 864881 -410.36809 -410.36809 -0.0076634426 0.0022055718 -0.084640064 0.059444164 -410.36809 0 Loop time of 0.82372 on 1 procs for 358 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.367774697 -410.368088931 -410.368088931 Force two-norm initial, final = 0.259934 8.91881e-05 Force max component initial, final = 0.222567 7.2412e-05 Final line search alpha, max atom move = 1 7.2412e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72927 | 0.72927 | 0.72927 | 0.0 | 88.53 Neigh | 0.01754 | 0.01754 | 0.01754 | 0.0 | 2.13 Comm | 0.024404 | 0.024404 | 0.024404 | 0.0 | 2.96 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.05 Other | | 0.05207 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 864881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864881 -410.3557 -410.3557 85.825668 68.153804 38.468428 150.85477 -410.3557 0 864900 -410.35577 -410.35577 -9.2603871 3.0695462 -3.8901791 -26.960528 -410.35577 0 865000 -410.35578 -410.35578 -0.12395915 1.1303435 -1.8940904 0.39186945 -410.35578 0 865100 -410.35578 -410.35578 -0.065780928 -0.23593473 -0.15456899 0.19316094 -410.35578 0 865200 -410.35578 -410.35578 0.23913896 0.10909043 0.30213983 0.30618661 -410.35578 0 865300 -410.35578 -410.35578 -0.0054358582 -0.0049164523 -0.0058332787 -0.0055578435 -410.35578 0 865400 -410.35578 -410.35578 -9.8629907e-06 -4.7543509e-06 -6.4575348e-06 -1.8377086e-05 -410.35578 0 865450 -410.35578 -410.35578 -2.889994e-06 -2.3360233e-06 -2.9985562e-06 -3.3354026e-06 -410.35578 0 Loop time of 0.604692 on 1 procs for 569 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355697952 -410.355782087 -410.355782087 Force two-norm initial, final = 0.149065 4.36096e-09 Force max component initial, final = 0.129058 2.85349e-09 Final line search alpha, max atom move = 1 2.85349e-09 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50215 | 0.50215 | 0.50215 | 0.0 | 83.04 Neigh | 0.023892 | 0.023892 | 0.023892 | 0.0 | 3.95 Comm | 0.016141 | 0.016141 | 0.016141 | 0.0 | 2.67 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.09 Other | | 0.06185 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865450 -410.35565 -410.35565 -5.095433 4.112224 -36.153505 16.754982 -410.35565 0 865500 -410.35567 -410.35567 0.18809729 0.37886615 0.79814767 -0.61272194 -410.35567 0 865600 -410.35567 -410.35567 1.1543673 1.2759179 1.1251706 1.0620132 -410.35567 0 865700 -410.35567 -410.35567 0.16565744 0.53227186 0.069738457 -0.10503799 -410.35567 0 865800 -410.35567 -410.35567 0.07819197 0.02777219 0.30936463 -0.10256091 -410.35567 0 865900 -410.35567 -410.35567 0.034951408 0.036420931 0.040489028 0.027944264 -410.35567 0 866000 -410.35567 -410.35567 -1.1309684e-05 6.9718584e-05 -3.4032363e-05 -6.9615274e-05 -410.35567 0 866100 -410.35567 -410.35567 -9.1640456e-07 -7.1826689e-07 -3.4219866e-06 1.3910398e-06 -410.35567 0 866145 -410.35567 -410.35567 3.4967391e-08 1.0346016e-07 1.410571e-07 -1.3961508e-07 -410.35567 0 Loop time of 0.868485 on 1 procs for 695 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355649681 -410.355665728 -410.355665728 Force two-norm initial, final = 0.0390681 2.12838e-10 Force max component initial, final = 0.0309318 1.20686e-10 Final line search alpha, max atom move = 1 1.20686e-10 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75675 | 0.75675 | 0.75675 | 0.0 | 87.14 Neigh | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.09 Comm | 0.031786 | 0.031786 | 0.031786 | 0.0 | 3.66 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.08 Other | | 0.07831 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 866145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866145 -410.36648 -410.36648 -90.209783 -39.347209 -107.65366 -123.62848 -410.36648 0 866200 -410.36663 -410.36663 -1.336193 -1.0985652 3.2632807 -6.1732945 -410.36663 0 866300 -410.36664 -410.36664 1.8649679 0.5944252 2.7841521 2.2163263 -410.36664 0 866400 -410.36664 -410.36664 -0.49396497 -0.81669828 -1.4386882 0.77349159 -410.36664 0 866500 -410.36664 -410.36664 0.028092574 -0.48233599 0.72273478 -0.15612106 -410.36664 0 866600 -410.36664 -410.36664 0.20464063 0.10765292 0.22594191 0.28032705 -410.36664 0 866610 -410.36664 -410.36664 -0.00066897718 -0.0087867973 0.0026528842 0.0041269815 -410.36664 0 Loop time of 0.500752 on 1 procs for 465 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 = -410.366476978 -410.36663682 -410.36663682 Force two-norm initial, final = 0.154562 1.29838e-05 Force max component initial, final = 0.105772 7.51722e-06 Final line search alpha, max atom move = 1 7.51722e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43436 | 0.43436 | 0.43436 | 0.0 | 86.74 Neigh | 0.0089886 | 0.0089886 | 0.0089886 | 0.0 | 1.80 Comm | 0.013808 | 0.013808 | 0.013808 | 0.0 | 2.76 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.03 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.09 Other | | 0.043 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866610 -410.38611 -410.38611 -145.96953 -7.9797339 -172.14785 -257.78102 -410.38611 0 866700 -410.38656 -410.38656 2.3895488 3.2805742 1.8229756 2.0650967 -410.38656 0 866800 -410.38656 -410.38656 0.15073478 0.073534518 0.5228098 -0.14413997 -410.38656 0 866900 -410.38656 -410.38656 0.26515312 -0.17673088 -0.089269276 1.0614595 -410.38656 0 867000 -410.38656 -410.38656 0.0094042337 0.043516111 -0.0031730155 -0.012130394 -410.38656 0 867100 -410.38656 -410.38656 0.00059330744 -0.010077166 -0.013926971 0.025784059 -410.38656 0 867188 -410.38656 -410.38656 -0.0010775806 -0.00091953012 -0.0008676179 -0.0014455937 -410.38656 0 Loop time of 0.571915 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 = -410.386111084 -410.386563824 -410.386563824 Force two-norm initial, final = 0.279273 1.711e-06 Force max component initial, final = 0.220533 1.2367e-06 Final line search alpha, max atom move = 1 1.2367e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48663 | 0.48663 | 0.48663 | 0.0 | 85.09 Neigh | 0.017993 | 0.017993 | 0.017993 | 0.0 | 3.15 Comm | 0.016916 | 0.016916 | 0.016916 | 0.0 | 2.96 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.09 Other | | 0.04979 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 867188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867188 -410.41263 -410.41263 -174.01825 84.635284 -230.77261 -375.91741 -410.41263 0 867200 -410.41329 -410.41329 5.1787516 -5.4761078 -10.975339 31.987702 -410.41329 0 867300 -410.41343 -410.41343 4.3390892 -1.6198396 9.099625 5.5374821 -410.41343 0 867400 -410.41343 -410.41343 -2.5676401 -0.33823528 -4.224685 -3.1400001 -410.41343 0 867500 -410.41343 -410.41343 -1.3941274 -3.2179792 -0.34603006 -0.6183731 -410.41343 0 867600 -410.41343 -410.41343 0.038309517 0.12854264 -0.011636561 -0.0019775274 -410.41343 0 867700 -410.41343 -410.41343 0.00043908241 -0.00022544978 0.00051944528 0.0010232517 -410.41343 0 867800 -410.41343 -410.41343 0.00011453253 -5.5763375e-05 0.00043682851 -3.7467545e-05 -410.41343 0 867900 -410.41343 -410.41343 6.9089944e-09 -1.8127651e-07 1.0999261e-07 9.2010881e-08 -410.41343 0 867993 -410.41343 -410.41343 8.3389494e-09 9.1608871e-09 7.5269015e-09 8.3290597e-09 -410.41343 0 Loop time of 0.871435 on 1 procs for 805 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.412625033 -410.413430297 -410.413430297 Force two-norm initial, final = 0.399591 1.42509e-11 Force max component initial, final = 0.321562 7.83434e-12 Final line search alpha, max atom move = 1 7.83434e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72609 | 0.72609 | 0.72609 | 0.0 | 83.32 Neigh | 0.020772 | 0.020772 | 0.020772 | 0.0 | 2.38 Comm | 0.023567 | 0.023567 | 0.023567 | 0.0 | 2.70 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.09 Other | | 0.1 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 867993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867993 -410.44386 -410.44386 -183.17195 191.08196 -284.88651 -455.7113 -410.44386 0 868000 -410.44458 -410.44458 -13.006144 -33.42881 -4.3626875 -1.2269358 -410.44458 0 868100 -410.44494 -410.44494 1.7686198 1.6519566 1.6677943 1.9861085 -410.44494 0 868200 -410.44494 -410.44494 -0.6899861 -0.26425782 -0.88098305 -0.92471744 -410.44494 0 868300 -410.44494 -410.44494 -0.45919193 -1.1001596 0.11663733 -0.39405354 -410.44494 0 868400 -410.44494 -410.44494 -0.12956361 -0.48025573 0.0050056206 0.086559287 -410.44494 0 868500 -410.44494 -410.44494 0.25539347 0.2500042 0.25956873 0.25660749 -410.44494 0 868600 -410.44494 -410.44494 -0.0065651545 0.028373774 0.032791561 -0.080860799 -410.44494 0 868643 -410.44494 -410.44494 -0.0022224525 -0.0076486059 -0.0083537396 0.0093349878 -410.44494 0 Loop time of 0.760025 on 1 procs for 650 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.443855914 -410.444943334 -410.444943334 Force two-norm initial, final = 0.502796 1.35876e-05 Force max component initial, final = 0.389762 7.98474e-06 Final line search alpha, max atom move = 1 7.98474e-06 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62471 | 0.62471 | 0.62471 | 0.0 | 82.20 Neigh | 0.027407 | 0.027407 | 0.027407 | 0.0 | 3.61 Comm | 0.020267 | 0.020267 | 0.020267 | 0.0 | 2.67 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.09 Other | | 0.08682 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 868643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868643 -410.47615 -410.47615 -173.65547 276.66494 -332.54996 -465.0814 -410.47615 0 868700 -410.4772 -410.4772 -18.402004 -33.661094 -8.0484349 -13.496482 -410.4772 0 868800 -410.47725 -410.47725 -5.5745584 -2.7450648 -10.652956 -3.3256539 -410.47725 0 868900 -410.47726 -410.47726 -1.0435313 -0.95468355 -0.66432835 -1.511582 -410.47726 0 869000 -410.47726 -410.47726 0.21099617 -0.10889183 0.76904975 -0.027169402 -410.47726 0 869100 -410.47726 -410.47726 0.14687018 -0.050850758 0.27673363 0.21472766 -410.47726 0 869115 -410.47726 -410.47726 0.00068784913 -8.0707424e-05 -0.01018613 0.012330385 -410.47726 0 Loop time of 0.538534 on 1 procs for 472 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.476145848 -410.477259381 -410.477259381 Force two-norm initial, final = 0.556091 1.79162e-05 Force max component initial, final = 0.397715 1.05455e-05 Final line search alpha, max atom move = 1 1.05455e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43215 | 0.43215 | 0.43215 | 0.0 | 80.25 Neigh | 0.035777 | 0.035777 | 0.035777 | 0.0 | 6.64 Comm | 0.015567 | 0.015567 | 0.015567 | 0.0 | 2.89 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.09 Other | | 0.05448 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 869115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869115 -410.50348 -410.50348 -137.56734 335.38941 -368.47937 -379.61207 -410.50348 0 869200 -410.50426 -410.50426 3.692944 1.2041605 4.7881961 5.0864756 -410.50426 0 869300 -410.50427 -410.50427 -1.4864376 -4.7510125 2.8810031 -2.5893032 -410.50427 0 869400 -410.50427 -410.50427 -0.55568672 1.6303778 -4.0227202 0.72528223 -410.50427 0 869500 -410.50427 -410.50427 0.89886775 1.2671823 0.88273463 0.54668634 -410.50427 0 869600 -410.50427 -410.50427 0.060719351 0.28503336 0.0084317015 -0.11130701 -410.50427 0 869700 -410.50427 -410.50427 0.040481446 0.040744802 0.042610485 0.03808905 -410.50427 0 869800 -410.50427 -410.50427 0.017628532 0.011715888 0.024377444 0.016792264 -410.50427 0 869803 -410.50427 -410.50427 -0.03613711 -0.031962353 -0.040935935 -0.035513042 -410.50427 0 Loop time of 0.806602 on 1 procs for 688 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.503484814 -410.504274504 -410.504274504 Force two-norm initial, final = 0.544315 5.54901e-05 Force max component initial, final = 0.324577 3.50053e-05 Final line search alpha, max atom move = 1 3.50053e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64761 | 0.64761 | 0.64761 | 0.0 | 80.29 Neigh | 0.032782 | 0.032782 | 0.032782 | 0.0 | 4.06 Comm | 0.033638 | 0.033638 | 0.033638 | 0.0 | 4.17 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.08 Other | | 0.0918 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 869803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869803 -410.51807 -410.51807 -68.363796 373.90335 -386.28333 -192.7114 -410.51807 0 869900 -410.51838 -410.51838 -0.0058555424 0.63210929 -3.0539599 2.404284 -410.51838 0 870000 -410.51838 -410.51838 -0.11091224 1.4306806 -1.2503681 -0.51304924 -410.51838 0 870100 -410.51838 -410.51838 0.12809337 0.10687244 0.14731598 0.1300917 -410.51838 0 870200 -410.51838 -410.51838 -0.0058986557 -0.0065137076 -0.0053629105 -0.005819349 -410.51838 0 870300 -410.51838 -410.51838 1.6909788e-06 1.3438828e-06 2.0516401e-06 1.6774137e-06 -410.51838 0 870400 -410.51838 -410.51838 -3.0607917e-09 -4.9924969e-09 -6.8239346e-09 2.6340563e-09 -410.51838 0 870405 -410.51838 -410.51838 5.7997029e-09 3.1370658e-09 -5.5442317e-09 1.9806275e-08 -410.51838 0 Loop time of 0.666782 on 1 procs for 602 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.518072134 -410.518382351 -410.518382351 Force two-norm initial, final = 0.49107 2.0567e-11 Force max component initial, final = 0.330243 1.69337e-11 Final line search alpha, max atom move = 1 1.69337e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54893 | 0.54893 | 0.54893 | 0.0 | 82.33 Neigh | 0.024915 | 0.024915 | 0.024915 | 0.0 | 3.74 Comm | 0.030117 | 0.030117 | 0.030117 | 0.0 | 4.52 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.08 Other | | 0.06214 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 870405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870405 -410.51214 -410.51214 28.997485 384.32658 -381.21048 83.87636 -410.51214 0 870500 -410.51232 -410.51232 0.95880488 1.0023496 0.88064292 0.99342209 -410.51232 0 870600 -410.51232 -410.51232 1.7704136 4.2495955 1.2302286 -0.16858334 -410.51232 0 870700 -410.51232 -410.51232 1.282874 1.5714714 2.1471237 0.13002683 -410.51232 0 870800 -410.51232 -410.51232 0.096529724 0.49465125 0.0061467055 -0.21120878 -410.51232 0 870900 -410.51232 -410.51232 0.0020682332 0.10790037 0.047909063 -0.14960473 -410.51232 0 871000 -410.51232 -410.51232 0.004102226 0.0048904636 0.0031643097 0.0042519046 -410.51232 0 871100 -410.51232 -410.51232 0.00055125823 0.00062172717 -0.00014855361 0.0011806011 -410.51232 0 871200 -410.51232 -410.51232 6.2394179e-07 6.382708e-07 7.2980008e-07 5.0375447e-07 -410.51232 0 871251 -410.51232 -410.51232 1.5310091e-08 1.7946047e-08 1.2322385e-08 1.566184e-08 -410.51232 0 Loop time of 0.932317 on 1 procs for 846 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.512136268 -410.512319024 -410.512319024 Force two-norm initial, final = 0.469421 2.54654e-11 Force max component initial, final = 0.328551 1.53372e-11 Final line search alpha, max atom move = 1 1.53372e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80619 | 0.80619 | 0.80619 | 0.0 | 86.47 Neigh | 0.00647 | 0.00647 | 0.00647 | 0.0 | 0.69 Comm | 0.024597 | 0.024597 | 0.024597 | 0.0 | 2.64 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.09 Other | | 0.09407 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 871251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871251 -410.48047 -410.48047 143.58921 360.98964 -351.70399 421.48197 -410.48047 0 871300 -410.48142 -410.48142 -44.881296 -24.319724 -49.813915 -60.510249 -410.48142 0 871400 -410.48146 -410.48146 -4.19394 -7.9407965 -0.80685852 -3.8341651 -410.48146 0 871500 -410.48146 -410.48146 -1.5317618 0.32159008 -2.5298765 -2.3869989 -410.48146 0 871600 -410.48146 -410.48146 -0.97110729 -1.7123784 -0.26305883 -0.93788464 -410.48146 0 871700 -410.48146 -410.48146 -1.4451505 -2.3128104 -1.5798138 -0.44282749 -410.48146 0 871800 -410.48146 -410.48146 -0.10495956 -0.056047196 -0.13474667 -0.12408482 -410.48146 0 871900 -410.48146 -410.48146 -0.095917777 -0.11249072 -0.053871302 -0.12139131 -410.48146 0 872000 -410.48146 -410.48146 0.0032882827 0.005852933 0.0054094745 -0.0013975593 -410.48146 0 872100 -410.48146 -410.48146 -3.4947081e-05 -0.00019022887 -8.9559546e-05 0.00017494717 -410.48146 0 872200 -410.48146 -410.48146 4.0211575e-07 2.3146039e-05 -1.5995867e-05 -5.9438248e-06 -410.48146 0 872284 -410.48146 -410.48146 -3.9132484e-09 -7.6159916e-09 -1.2853334e-09 -2.8384202e-09 -410.48146 0 Loop time of 1.14272 on 1 procs for 1033 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.480472092 -410.481457386 -410.481457386 Force two-norm initial, final = 0.57327 2.33909e-11 Force max component initial, final = 0.360323 6.5102e-12 Final line search alpha, max atom move = 1 6.5102e-12 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0005 | 1.0005 | 1.0005 | 0.0 | 87.55 Neigh | 0.014115 | 0.014115 | 0.014115 | 0.0 | 1.24 Comm | 0.029024 | 0.029024 | 0.029024 | 0.0 | 2.54 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.0010364 | 0.0010364 | 0.0010364 | 0.0 | 0.09 Other | | 0.09788 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872284 -410.42265 -410.42265 257.15972 304.11518 -301.34778 768.71176 -410.42265 0 872300 -410.42506 -410.42506 2.8993597 -37.797636 14.900143 31.595571 -410.42506 0 872400 -410.42553 -410.42553 -0.017684418 3.4708869 2.6283086 -6.1522487 -410.42553 0 872500 -410.42553 -410.42553 -0.86018947 -0.84153322 -0.23005596 -1.5089792 -410.42553 0 872600 -410.42553 -410.42553 -0.29524779 0.0033124497 -0.53072567 -0.35833013 -410.42553 0 872700 -410.42553 -410.42553 -0.098654859 -0.063951958 -0.10147649 -0.13053613 -410.42553 0 872800 -410.42553 -410.42553 -0.0036515927 0.0028782979 -0.005537288 -0.008295788 -410.42553 0 872839 -410.42553 -410.42553 0.0025507363 0.00098142847 0.0014419356 0.0052288448 -410.42553 0 Loop time of 0.665818 on 1 procs for 555 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.422646449 -410.425533138 -410.425533138 Force two-norm initial, final = 0.780412 5.82098e-06 Force max component initial, final = 0.657245 4.46976e-06 Final line search alpha, max atom move = 1 4.46976e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54417 | 0.54417 | 0.54417 | 0.0 | 81.73 Neigh | 0.020188 | 0.020188 | 0.020188 | 0.0 | 3.03 Comm | 0.01718 | 0.01718 | 0.01718 | 0.0 | 2.58 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.08 Other | | 0.08361 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 872839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872839 -410.34317 -410.34317 344.83482 217.67917 -239.39892 1056.2242 -410.34317 0 872900 -410.34828 -410.34828 -10.261181 96.919947 -42.317989 -85.385501 -410.34828 0 873000 -410.34844 -410.34844 0.80170138 -2.7603426 -0.56924046 5.7346872 -410.34844 0 873100 -410.34844 -410.34844 -0.27908995 -0.068404299 0.18758464 -0.95645018 -410.34844 0 873200 -410.34844 -410.34844 0.061413034 0.10370127 -0.0150728 0.095610638 -410.34844 0 873300 -410.34844 -410.34844 -0.0017054514 0.0079523012 0.011553305 -0.024621961 -410.34844 0 873400 -410.34844 -410.34844 1.0113087e-06 2.2441072e-05 9.7441004e-06 -2.9151246e-05 -410.34844 0 873500 -410.34844 -410.34844 -5.4710985e-08 1.3386112e-07 -1.1509744e-07 -1.8289664e-07 -410.34844 0 873600 -410.34844 -410.34844 -1.6828191e-08 -8.2226802e-08 2.7307264e-08 4.4349639e-09 -410.34844 0 873665 -410.34844 -410.34844 2.6649947e-09 5.2811065e-09 1.8970595e-09 8.1681823e-10 -410.34844 0 Loop time of 1.07542 on 1 procs for 826 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.343173054 -410.348437928 -410.348437928 Force two-norm initial, final = 0.988105 5.45307e-12 Force max component initial, final = 0.903258 4.51771e-12 Final line search alpha, max atom move = 1 4.51771e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90252 | 0.90252 | 0.90252 | 0.0 | 83.92 Neigh | 0.031577 | 0.031577 | 0.031577 | 0.0 | 2.94 Comm | 0.0245 | 0.0245 | 0.0245 | 0.0 | 2.28 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.07 Other | | 0.1159 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873665 -410.24895 -410.24895 390.46363 112.3898 -175.54205 1234.5431 -410.24895 0 873700 -410.25577 -410.25577 -50.708333 7.4116284 -116.58685 -42.949774 -410.25577 0 873800 -410.25609 -410.25609 1.5823052 10.348507 -10.26939 4.6677989 -410.25609 0 873900 -410.2561 -410.2561 0.13008746 2.1087588 -0.24741083 -1.4710856 -410.2561 0 874000 -410.2561 -410.2561 -0.41941728 0.44296439 -1.0947039 -0.60651235 -410.2561 0 874100 -410.2561 -410.2561 -0.001212071 -0.015525533 -0.011844579 0.0237339 -410.2561 0 874181 -410.2561 -410.2561 -0.0024673927 -0.0020034503 -0.0035000549 -0.0018986731 -410.2561 0 Loop time of 0.773201 on 1 procs for 516 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.248949523 -410.256096766 -410.256096766 Force two-norm initial, final = 1.12633 5.09232e-06 Force max component initial, final = 1.05605 2.99532e-06 Final line search alpha, max atom move = 1 2.99532e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58334 | 0.58334 | 0.58334 | 0.0 | 75.44 Neigh | 0.081254 | 0.081254 | 0.081254 | 0.0 | 10.51 Comm | 0.018917 | 0.018917 | 0.018917 | 0.0 | 2.45 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.07 Other | | 0.08905 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 874181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874181 -410.14644 -410.14644 407.75822 14.832669 -112.68338 1321.1254 -410.14644 0 874200 -410.15391 -410.15391 -22.393991 -41.316084 42.215521 -68.081411 -410.15391 0 874300 -410.15461 -410.15461 -21.82793 -18.038793 -31.54886 -15.896138 -410.15461 0 874400 -410.15463 -410.15463 -0.20696954 -0.30275858 -0.26945237 -0.048697664 -410.15463 0 874500 -410.15463 -410.15463 -0.021218371 -0.13856018 0.13595877 -0.061053702 -410.15463 0 874600 -410.15463 -410.15463 0.030299808 0.01959129 0.043600624 0.027707509 -410.15463 0 874700 -410.15463 -410.15463 -0.00010743423 -0.00017597654 -0.00036453036 0.00021820422 -410.15463 0 874800 -410.15463 -410.15463 -4.3470597e-05 3.662067e-05 -2.7206262e-05 -0.0001398262 -410.15463 0 874853 -410.15463 -410.15463 2.1985756e-07 -7.8019559e-06 5.9433625e-06 2.5181661e-06 -410.15463 0 Loop time of 0.851407 on 1 procs for 672 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.14644299 -410.154628257 -410.154628257 Force two-norm initial, final = 1.19754 1.19424e-08 Force max component initial, final = 1.13047 6.67958e-09 Final line search alpha, max atom move = 1 6.67958e-09 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68467 | 0.68467 | 0.68467 | 0.0 | 80.42 Neigh | 0.045635 | 0.045635 | 0.045635 | 0.0 | 5.36 Comm | 0.036237 | 0.036237 | 0.036237 | 0.0 | 4.26 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.08 Other | | 0.08398 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 874853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874853 -410.04155 -410.04155 425.0161 -43.845244 -50.768771 1369.6623 -410.04155 0 874900 -410.04989 -410.04989 -4.8282764 15.557567 -22.303287 -7.7391092 -410.04989 0 875000 -410.05017 -410.05017 0.083395571 0.21018325 -0.34658685 0.38659031 -410.05017 0 875100 -410.05017 -410.05017 -0.64154303 0.59382787 -0.068528789 -2.4499282 -410.05017 0 875200 -410.05017 -410.05017 -0.78604824 -0.49848204 -0.75076057 -1.1089021 -410.05017 0 875300 -410.05017 -410.05017 -0.0029342054 0.00051604686 0.016174925 -0.025493589 -410.05017 0 875400 -410.05017 -410.05017 -0.00048130237 -4.697005e-05 -0.00069211633 -0.00070482073 -410.05017 0 875500 -410.05017 -410.05017 -1.36023e-05 -3.3829649e-05 -8.1504528e-06 1.1732014e-06 -410.05017 0 875600 -410.05017 -410.05017 4.8758851e-08 2.8785101e-08 2.4117915e-08 9.3373536e-08 -410.05017 0 875640 -410.05017 -410.05017 1.4277038e-08 1.5121834e-08 1.8871641e-08 8.8376394e-09 -410.05017 0 Loop time of 0.992805 on 1 procs for 787 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.041548154 -410.050168478 -410.050168478 Force two-norm initial, final = 1.23913 2.79049e-11 Force max component initial, final = 1.17238 1.6159e-11 Final line search alpha, max atom move = 1 1.6159e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79552 | 0.79552 | 0.79552 | 0.0 | 80.13 Neigh | 0.068261 | 0.068261 | 0.068261 | 0.0 | 6.88 Comm | 0.039022 | 0.039022 | 0.039022 | 0.0 | 3.93 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.08 Other | | 0.08902 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 875640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875640 -409.94031 -409.94031 445.53473 -59.186976 4.1970196 1391.5942 -409.94031 0 875700 -409.94872 -409.94872 -50.192712 -100.41864 -36.384781 -13.774711 -409.94872 0 875800 -409.94883 -409.94883 -3.819711 2.8085806 -4.4075535 -9.8601601 -409.94883 0 875900 -409.94883 -409.94883 0.24150781 0.17202447 0.55829457 -0.0057956038 -409.94883 0 876000 -409.94883 -409.94883 -2.669872 -0.96483049 -3.8588614 -3.1859241 -409.94883 0 876100 -409.94883 -409.94883 -0.012740807 -0.026893517 -0.01556924 0.0042403347 -409.94883 0 876200 -409.94883 -409.94883 -0.097119105 -0.08595424 -0.12388716 -0.081515919 -409.94883 0 876300 -409.94883 -409.94883 -0.0049800432 -0.009065059 0.0033165255 -0.009191596 -409.94883 0 876400 -409.94883 -409.94883 -7.1247868e-07 -1.0592538e-05 7.4598257e-06 9.9527593e-07 -409.94883 0 876500 -409.94883 -409.94883 5.888063e-09 -2.25532e-09 2.4133306e-08 -4.2137965e-09 -409.94883 0 876560 -409.94883 -409.94883 -5.1220677e-10 -3.4067935e-09 -4.568449e-10 2.3270181e-09 -409.94883 0 Loop time of 1.10785 on 1 procs for 920 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 = -409.940310989 -409.948827638 -409.948827638 Force two-norm initial, final = 1.2558 3.90985e-12 Force max component initial, final = 1.19157 2.91883e-12 Final line search alpha, max atom move = 1 2.91883e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9414 | 0.9414 | 0.9414 | 0.0 | 84.98 Neigh | 0.035471 | 0.035471 | 0.035471 | 0.0 | 3.20 Comm | 0.032178 | 0.032178 | 0.032178 | 0.0 | 2.90 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.10 Other | | 0.09757 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 876560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876560 -409.84779 -409.84779 442.9771 -63.778376 38.456717 1354.2529 -409.84779 0 876600 -409.85521 -409.85521 -79.777452 -50.987082 -170.6806 -17.664678 -409.85521 0 876700 -409.85548 -409.85548 15.173571 15.029581 14.531868 15.959263 -409.85548 0 876800 -409.8555 -409.8555 -0.58997414 -3.6701105 0.60357044 1.2966177 -409.8555 0 876900 -409.8555 -409.8555 0.29349732 0.13953194 0.38956697 0.35139305 -409.8555 0 877000 -409.8555 -409.8555 2.027724e-05 -0.00055391751 0.00053962547 7.5123762e-05 -409.8555 0 877100 -409.8555 -409.8555 -2.5208975e-08 3.7847153e-07 -4.0831559e-07 -4.5782868e-08 -409.8555 0 877200 -409.8555 -409.8555 3.9260061e-08 4.2353508e-08 1.3293521e-07 -5.7508534e-08 -409.8555 0 877214 -409.8555 -409.8555 2.034674e-08 5.285248e-08 4.839604e-09 3.3481367e-09 -409.8555 0 Loop time of 0.81436 on 1 procs for 654 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.847793122 -409.855496379 -409.855496379 Force two-norm initial, final = 1.21959 4.61385e-11 Force max component initial, final = 1.16004 4.52983e-11 Final line search alpha, max atom move = 1 4.52983e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66562 | 0.66562 | 0.66562 | 0.0 | 81.74 Neigh | 0.056201 | 0.056201 | 0.056201 | 0.0 | 6.90 Comm | 0.023178 | 0.023178 | 0.023178 | 0.0 | 2.85 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.03 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.09 Other | | 0.0684 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 877214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877214 -409.85944 -409.85944 -21.25614 -5.106148 11.451513 -70.113786 -409.85944 0 877300 -409.85946 -409.85946 -1.4155389 -0.02514903 -4.0172203 -0.20424735 -409.85946 0 877400 -409.85946 -409.85946 -0.1795611 -0.71897669 -0.19846815 0.37876153 -409.85946 0 877500 -409.85946 -409.85946 -0.0046282836 0.14602989 -0.4335795 0.27366475 -409.85946 0 877600 -409.85946 -409.85946 0.095066972 0.086762426 0.097681147 0.10075734 -409.85946 0 877700 -409.85946 -409.85946 0.00014059284 0.00096931272 0.00023807119 -0.00078560539 -409.85946 0 877800 -409.85946 -409.85946 1.8466026e-05 3.5057965e-06 2.9026387e-05 2.2865896e-05 -409.85946 0 877900 -409.85946 -409.85946 2.8371511e-06 4.6038847e-06 3.5416956e-06 3.6587294e-07 -409.85946 0 877996 -409.85946 -409.85946 1.9220449e-08 2.0476355e-08 2.2229203e-08 1.4955789e-08 -409.85946 0 Loop time of 0.831872 on 1 procs for 782 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.859438998 -409.859455485 -409.859455485 Force two-norm initial, final = 0.0628134 4.29576e-11 Force max component initial, final = 0.0600815 1.9048e-11 Final line search alpha, max atom move = 1 1.9048e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72273 | 0.72273 | 0.72273 | 0.0 | 86.88 Neigh | 0.0052369 | 0.0052369 | 0.0052369 | 0.0 | 0.63 Comm | 0.023911 | 0.023911 | 0.023911 | 0.0 | 2.87 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.09 Other | | 0.07907 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 877996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877996 -409.77008 -409.77008 388.93359 -101.87586 38.119941 1230.5567 -409.77008 0 878000 -409.77281 -409.77281 -828.56922 -1151.0035 -1789.0361 454.332 -409.77281 0 878100 -409.77627 -409.77627 -6.5928498 -7.5997988 -3.0934079 -9.0853426 -409.77627 0 878200 -409.77628 -409.77628 0.38054759 0.030782036 0.41578726 0.69507348 -409.77628 0 878300 -409.77628 -409.77628 0.00062641829 0.016852791 -0.078284639 0.063311103 -409.77628 0 878400 -409.77628 -409.77628 -1.272604e-05 -0.00080248715 -0.00074020535 0.0015045144 -409.77628 0 878500 -409.77628 -409.77628 -2.3151321e-08 -6.2362207e-08 1.6333958e-08 -2.3425715e-08 -409.77628 0 878535 -409.77628 -409.77628 5.5042442e-09 1.9026733e-08 2.8336538e-09 -5.3476538e-09 -409.77628 0 Loop time of 1.05511 on 1 procs for 539 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.770084066 -409.776276947 -409.776276947 Force two-norm initial, final = 1.10917 1.82105e-11 Force max component initial, final = 1.05446 1.63122e-11 Final line search alpha, max atom move = 1 1.63122e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91728 | 0.91728 | 0.91728 | 0.0 | 86.94 Neigh | 0.033669 | 0.033669 | 0.033669 | 0.0 | 3.19 Comm | 0.053916 | 0.053916 | 0.053916 | 0.0 | 5.11 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.05 Other | | 0.0496 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878535 -409.69901 -409.69901 314.56811 -142.74452 25.403757 1061.0451 -409.69901 0 878600 -409.70351 -409.70351 -15.684373 -37.865168 10.038815 -19.226767 -409.70351 0 878700 -409.70358 -409.70358 0.15307024 0.42047075 0.77153715 -0.73279717 -409.70358 0 878800 -409.70358 -409.70358 -0.012613834 -0.098445886 0.030859299 0.029745085 -409.70358 0 878895 -409.70358 -409.70358 -0.0075223657 -0.0076236164 -0.0074529653 -0.0074905155 -409.70358 0 Loop time of 0.719415 on 1 procs for 360 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.69900587 -409.703580001 -409.703580001 Force two-norm initial, final = 0.960983 1.12264e-05 Force max component initial, final = 0.909514 6.53771e-06 Final line search alpha, max atom move = 1 6.53771e-06 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59447 | 0.59447 | 0.59447 | 0.0 | 82.63 Neigh | 0.076958 | 0.076958 | 0.076958 | 0.0 | 10.70 Comm | 0.012586 | 0.012586 | 0.012586 | 0.0 | 1.75 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.05 Other | | 0.03494 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 878895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878895 -409.63795 -409.63795 251.49061 -144.03014 16.75446 881.7475 -409.63795 0 878900 -409.64027 -409.64027 -208.84461 -43.341827 -222.35903 -360.83297 -409.64027 0 879000 -409.64113 -409.64113 35.693057 58.861361 15.285466 32.932344 -409.64113 0 879100 -409.64114 -409.64114 0.34914024 -0.026848857 0.6916554 0.38261417 -409.64114 0 879200 -409.64114 -409.64114 0.0064437426 -0.017241111 0.010964869 0.02560747 -409.64114 0 879300 -409.64114 -409.64114 0.0018391711 0.0014069944 0.001185042 0.0029254768 -409.64114 0 879400 -409.64114 -409.64114 6.7691365e-05 7.3122776e-05 6.8807027e-05 6.114429e-05 -409.64114 0 879492 -409.64114 -409.64114 4.031277e-08 8.1507969e-08 2.3662967e-08 1.5767374e-08 -409.64114 0 Loop time of 0.669396 on 1 procs for 597 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.637952914 -409.641137557 -409.641137557 Force two-norm initial, final = 0.802049 7.9188e-11 Force max component initial, final = 0.756032 6.99121e-11 Final line search alpha, max atom move = 1 6.99121e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54271 | 0.54271 | 0.54271 | 0.0 | 81.07 Neigh | 0.035846 | 0.035846 | 0.035846 | 0.0 | 5.35 Comm | 0.022857 | 0.022857 | 0.022857 | 0.0 | 3.41 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.09 Other | | 0.06728 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 879492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879492 -409.58709 -409.58709 210.94295 -94.061949 16.919355 709.97143 -409.58709 0 879500 -409.58868 -409.58868 166.9237 10.114822 267.50667 223.14961 -409.58868 0 879600 -409.58919 -409.58919 6.2268629 11.252927 6.0635839 1.3640773 -409.58919 0 879700 -409.5892 -409.5892 0.24662627 -0.76189987 0.32367925 1.1780994 -409.5892 0 879800 -409.5892 -409.5892 2.688497e-06 -0.001214611 -0.0010671881 0.0022898647 -409.5892 0 879900 -409.5892 -409.5892 -6.1416349e-05 -6.1701426e-05 -6.0760087e-05 -6.1787536e-05 -409.5892 0 880000 -409.5892 -409.5892 1.5972877e-09 2.556561e-09 1.5742052e-08 -1.3506749e-08 -409.5892 0 880002 -409.5892 -409.5892 -4.6563525e-09 -7.7142955e-09 -7.4462401e-09 1.1914782e-09 -409.5892 0 Loop time of 0.539886 on 1 procs for 510 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.587093645 -409.5891961 -409.5891961 Force two-norm initial, final = 0.643816 1.09463e-11 Force max component initial, final = 0.608885 6.61778e-12 Final line search alpha, max atom move = 1 6.61778e-12 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.446 | 0.446 | 0.446 | 0.0 | 82.61 Neigh | 0.030988 | 0.030988 | 0.030988 | 0.0 | 5.74 Comm | 0.016447 | 0.016447 | 0.016447 | 0.0 | 3.05 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.10 Other | | 0.04582 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880002 -409.54723 -409.54723 176.04286 -29.724608 17.881051 539.97214 -409.54723 0 880100 -409.54848 -409.54848 0.90921256 1.8058931 -0.0051987956 0.92694338 -409.54848 0 880200 -409.54848 -409.54848 0.040311656 0.0087336697 0.5835783 -0.471377 -409.54848 0 880300 -409.54848 -409.54848 -0.021419749 -0.044007816 -0.17105503 0.1508036 -409.54848 0 880400 -409.54848 -409.54848 -0.000876756 -0.00059615581 0.0017221652 -0.0037562774 -409.54848 0 880426 -409.54848 -409.54848 -0.00015339131 -0.0026809356 0.0014250758 0.0007956858 -409.54848 0 Loop time of 0.506086 on 1 procs for 424 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.547230501 -409.548482604 -409.548482604 Force two-norm initial, final = 0.487188 4.45309e-06 Force max component initial, final = 0.46318 2.30013e-06 Final line search alpha, max atom move = 1 2.30013e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40409 | 0.40409 | 0.40409 | 0.0 | 79.85 Neigh | 0.022259 | 0.022259 | 0.022259 | 0.0 | 4.40 Comm | 0.013742 | 0.013742 | 0.013742 | 0.0 | 2.72 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.08 Other | | 0.06549 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 880426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880426 -409.51939 -409.51939 128.43915 7.9168945 12.641945 364.75861 -409.51939 0 880500 -409.51998 -409.51998 -2.5449134 -3.1656933 -4.0830595 -0.3859873 -409.51998 0 880600 -409.51998 -409.51998 0.24179574 -0.51708179 1.4587761 -0.21630713 -409.51998 0 880700 -409.51998 -409.51998 0.0007571024 -0.48899714 0.66119759 -0.16992913 -409.51998 0 880800 -409.51998 -409.51998 -0.0053046749 0.066430389 -0.022936593 -0.059407821 -409.51998 0 880900 -409.51998 -409.51998 0.021232085 -0.15581387 0.12245121 0.097058913 -409.51998 0 881000 -409.51998 -409.51998 -0.0057004118 0.0072514525 -0.025955702 0.0016030143 -409.51998 0 881100 -409.51998 -409.51998 -0.0079733527 -0.013957035 -0.0054300599 -0.0045329637 -409.51998 0 881137 -409.51998 -409.51998 -0.0004509526 -0.01390703 -0.012432789 0.024986961 -409.51998 0 Loop time of 0.75833 on 1 procs for 711 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.519386285 -409.519982107 -409.519982107 Force two-norm initial, final = 0.329293 2.96534e-05 Force max component initial, final = 0.312936 2.1437e-05 Final line search alpha, max atom move = 1 2.1437e-05 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66129 | 0.66129 | 0.66129 | 0.0 | 87.20 Neigh | 0.014733 | 0.014733 | 0.014733 | 0.0 | 1.94 Comm | 0.020228 | 0.020228 | 0.020228 | 0.0 | 2.67 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.09 Other | | 0.06129 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 881137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881137 -409.50467 -409.50467 67.47183 14.639407 1.41931 186.35677 -409.50467 0 881200 -409.50483 -409.50483 4.3857139 2.9847705 8.315079 1.8572921 -409.50483 0 881300 -409.50483 -409.50483 -0.38869488 -0.38787602 -0.46890406 -0.30930458 -409.50483 0 881400 -409.50483 -409.50483 -0.28687268 -0.41157336 -0.17841863 -0.27062607 -409.50483 0 881500 -409.50483 -409.50483 -0.048489521 -0.038353867 -0.085582634 -0.021532063 -409.50483 0 881600 -409.50483 -409.50483 0.0025751442 0.0010703792 0.0027835153 0.0038715381 -409.50483 0 881700 -409.50483 -409.50483 5.854328e-07 -3.9749303e-05 2.8468749e-05 1.3036852e-05 -409.50483 0 881800 -409.50483 -409.50483 -4.6121051e-07 -2.4178676e-07 -5.1118381e-07 -6.3066095e-07 -409.50483 0 881900 -409.50483 -409.50483 -9.9936422e-08 -1.2270418e-07 -9.5241442e-08 -8.1863645e-08 -409.50483 0 881912 -409.50483 -409.50483 -2.409032e-08 -4.6114491e-08 2.2022467e-09 -2.8358716e-08 -409.50483 0 Loop time of 0.995248 on 1 procs for 775 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.504665747 -409.504833393 -409.504833393 Force two-norm initial, final = 0.169158 4.76953e-11 Force max component initial, final = 0.1599 3.957e-11 Final line search alpha, max atom move = 1 3.957e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85707 | 0.85707 | 0.85707 | 0.0 | 86.12 Neigh | 0.010446 | 0.010446 | 0.010446 | 0.0 | 1.05 Comm | 0.052492 | 0.052492 | 0.052492 | 0.0 | 5.27 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.08 Other | | 0.07425 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881912 -409.50391 -409.50391 4.1419301 13.26955 -12.185897 11.342137 -409.50391 0 882000 -409.50392 -409.50392 2.3017768 3.5402753 0.90846886 2.4565862 -409.50392 0 882100 -409.50392 -409.50392 0.068436962 0.13283354 0.027939783 0.044537568 -409.50392 0 882200 -409.50392 -409.50392 0.0095198632 0.016644177 -0.0008042079 0.012719621 -409.50392 0 882300 -409.50392 -409.50392 4.6487804e-05 0.00087708233 -0.00085637061 0.00011875169 -409.50392 0 882400 -409.50392 -409.50392 1.32168e-07 1.5563616e-07 1.3219578e-07 1.0867208e-07 -409.50392 0 882416 -409.50392 -409.50392 -1.9559726e-08 -1.9808463e-08 -9.4235507e-09 -2.9447165e-08 -409.50392 0 Loop time of 0.554636 on 1 procs for 504 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 = -409.503907576 -409.503917501 -409.503917501 Force two-norm initial, final = 0.0226762 3.35544e-11 Force max component initial, final = 0.0113865 2.52683e-11 Final line search alpha, max atom move = 1 2.52683e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48397 | 0.48397 | 0.48397 | 0.0 | 87.26 Neigh | 0.0035083 | 0.0035083 | 0.0035083 | 0.0 | 0.63 Comm | 0.015759 | 0.015759 | 0.015759 | 0.0 | 2.84 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.10 Other | | 0.05073 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 882416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882416 -409.51705 -409.51705 -59.121416 8.9220595 -26.093463 -160.19284 -409.51705 0 882500 -409.51718 -409.51718 -5.3626184 -9.4398952 -5.3013755 -1.3465846 -409.51718 0 882600 -409.51718 -409.51718 -1.3140185 -0.31782322 0.304988 -3.9292202 -409.51718 0 882700 -409.51718 -409.51718 -1.0361909 0.58542347 -1.9079349 -1.7860614 -409.51718 0 882800 -409.51718 -409.51718 0.039413032 0.45592694 -0.44321977 0.10553193 -409.51718 0 882900 -409.51718 -409.51718 0.00019010974 -0.0047536895 -0.0054179986 0.010742017 -409.51718 0 883000 -409.51718 -409.51718 4.4946053e-06 -1.321291e-05 0.00018298104 -0.00015628431 -409.51718 0 883068 -409.51718 -409.51718 4.0667762e-05 4.4167038e-05 3.6671081e-05 4.1165168e-05 -409.51718 0 Loop time of 0.833751 on 1 procs for 652 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.517049279 -409.517179239 -409.517179239 Force two-norm initial, final = 0.147087 6.12208e-08 Force max component initial, final = 0.13746 3.78967e-08 Final line search alpha, max atom move = 1 3.78967e-08 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69848 | 0.69848 | 0.69848 | 0.0 | 83.78 Neigh | 0.0093453 | 0.0093453 | 0.0093453 | 0.0 | 1.12 Comm | 0.021286 | 0.021286 | 0.021286 | 0.0 | 2.55 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.017439 | 0.017439 | 0.017439 | 0.0 | 2.09 Other | | 0.08709 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 883068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883068 -409.54312 -409.54312 -121.17624 5.964753 -38.165858 -331.32761 -409.54312 0 883100 -409.54361 -409.54361 6.6014613 33.722162 -55.530307 41.612528 -409.54361 0 883200 -409.54364 -409.54364 -0.39135203 -0.62949971 -0.26306764 -0.28148873 -409.54364 0 883300 -409.54364 -409.54364 -0.070802234 -0.090486167 -0.15669146 0.034770926 -409.54364 0 883400 -409.54364 -409.54364 -0.058961854 -0.12050426 -0.054034368 -0.0023469393 -409.54364 0 883500 -409.54364 -409.54364 -1.3123266e-07 -3.5414234e-06 -3.577414e-06 6.7251394e-06 -409.54364 0 883600 -409.54364 -409.54364 -2.2394157e-08 -4.3233711e-08 1.0581473e-08 -3.4530234e-08 -409.54364 0 883606 -409.54364 -409.54364 -1.1772563e-09 -3.6673981e-09 -2.2534336e-09 2.3890626e-09 -409.54364 0 Loop time of 0.71344 on 1 procs for 538 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.543118398 -409.543638493 -409.543638493 Force two-norm initial, final = 0.300742 8.33877e-12 Force max component initial, final = 0.284293 3.14635e-12 Final line search alpha, max atom move = 1 3.14635e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5995 | 0.5995 | 0.5995 | 0.0 | 84.03 Neigh | 0.02518 | 0.02518 | 0.02518 | 0.0 | 3.53 Comm | 0.031765 | 0.031765 | 0.031765 | 0.0 | 4.45 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.09 Other | | 0.05626 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 883606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883606 -409.58105 -409.58105 -172.58576 28.86373 -44.200696 -502.42032 -409.58105 0 883700 -409.5822 -409.5822 1.6252483 1.2764517 -1.389802 4.9890953 -409.5822 0 883800 -409.58221 -409.58221 -0.20961513 -1.0735244 -0.13563584 0.58031484 -409.58221 0 883900 -409.58221 -409.58221 -0.84696196 -0.98458599 -0.55470958 -1.0015903 -409.58221 0 884000 -409.58221 -409.58221 -0.35422474 -0.32511504 -0.37013092 -0.36742826 -409.58221 0 884100 -409.58221 -409.58221 -0.00039026563 -0.00047690903 -0.00056374268 -0.00013014519 -409.58221 0 884200 -409.58221 -409.58221 -6.0065265e-05 -7.717664e-05 -7.8058406e-05 -2.4960749e-05 -409.58221 0 884300 -409.58221 -409.58221 -2.1086153e-06 -8.43087e-06 1.5966739e-06 5.0835011e-07 -409.58221 0 884320 -409.58221 -409.58221 -4.7605634e-08 3.598728e-08 -1.0687451e-07 -7.1929669e-08 -409.58221 0 Loop time of 0.809255 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 = -409.581048392 -409.582206773 -409.582206773 Force two-norm initial, final = 0.454143 4.03559e-10 Force max component initial, final = 0.431047 9.16794e-11 Final line search alpha, max atom move = 1 9.16794e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68524 | 0.68524 | 0.68524 | 0.0 | 84.68 Neigh | 0.026164 | 0.026164 | 0.026164 | 0.0 | 3.23 Comm | 0.02375 | 0.02375 | 0.02375 | 0.0 | 2.93 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.10 Other | | 0.07317 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 884320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884320 -409.63025 -409.63025 -212.8542 78.932696 -41.905017 -675.59028 -409.63025 0 884400 -409.63226 -409.63226 -8.6384258 -5.5529973 -11.07301 -9.2892701 -409.63226 0 884500 -409.63229 -409.63229 1.3973717 1.7846992 0.35411237 2.0533036 -409.63229 0 884600 -409.63229 -409.63229 0.83915974 -0.15648804 1.7319901 0.94197715 -409.63229 0 884700 -409.63229 -409.63229 0.24943663 0.19936858 0.24916046 0.29978084 -409.63229 0 884800 -409.63229 -409.63229 0.004004739 -0.010424478 0.019772067 0.0026666273 -409.63229 0 884900 -409.63229 -409.63229 -0.00026071708 0.00075191991 -0.0015083479 -2.5723218e-05 -409.63229 0 885000 -409.63229 -409.63229 0.00020266416 0.00069400684 0.00048202604 -0.0005680404 -409.63229 0 885100 -409.63229 -409.63229 1.4202279e-06 6.120793e-06 -2.4210871e-06 5.6097778e-07 -409.63229 0 885200 -409.63229 -409.63229 1.2250569e-08 -2.9226882e-08 6.2901044e-08 3.0775455e-09 -409.63229 0 885241 -409.63229 -409.63229 -2.597485e-08 -1.7908196e-08 -2.5335951e-08 -3.4680404e-08 -409.63229 0 Loop time of 1.11754 on 1 procs for 921 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.630249505 -409.63228645 -409.63228645 Force two-norm initial, final = 0.610561 4.04805e-11 Force max component initial, final = 0.579519 2.97504e-11 Final line search alpha, max atom move = 1 2.97504e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92194 | 0.92194 | 0.92194 | 0.0 | 82.50 Neigh | 0.045212 | 0.045212 | 0.045212 | 0.0 | 4.05 Comm | 0.040124 | 0.040124 | 0.040124 | 0.0 | 3.59 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.09 Other | | 0.1091 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885241 -409.69065 -409.69065 -254.76717 122.07569 -36.187174 -850.19003 -409.69065 0 885300 -409.69375 -409.69375 0.38558822 -3.8635327 -33.94568 38.965977 -409.69375 0 885400 -409.69383 -409.69383 1.5426427 3.008706 -1.0464408 2.6656629 -409.69383 0 885500 -409.69383 -409.69383 1.2726805 1.9745785 2.4542796 -0.61081653 -409.69383 0 885600 -409.69383 -409.69383 0.22356933 -0.97059534 0.52112494 1.1201784 -409.69383 0 885700 -409.69383 -409.69383 0.016056016 -0.009145754 0.014987392 0.042326409 -409.69383 0 885800 -409.69383 -409.69383 0.044867766 0.054324168 0.058324065 0.021955065 -409.69383 0 885848 -409.69383 -409.69383 0.0064816993 0.0020380349 -0.0049285047 0.022335568 -409.69383 0 Loop time of 0.73704 on 1 procs for 607 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 = -409.690650098 -409.693826636 -409.693826636 Force two-norm initial, final = 0.768296 2.64418e-05 Force max component initial, final = 0.729134 1.91572e-05 Final line search alpha, max atom move = 1 1.91572e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61272 | 0.61272 | 0.61272 | 0.0 | 83.13 Neigh | 0.037258 | 0.037258 | 0.037258 | 0.0 | 5.06 Comm | 0.021841 | 0.021841 | 0.021841 | 0.0 | 2.96 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.09 Other | | 0.06441 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 885848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885848 -409.76266 -409.76266 -309.71951 123.81698 -35.893438 -1017.0821 -409.76266 0 885900 -409.76708 -409.76708 0.36454562 -41.610077 34.869842 7.8338714 -409.76708 0 886000 -409.76722 -409.76722 -3.0877996 -20.966354 8.2220747 3.4808803 -409.76722 0 886100 -409.76723 -409.76723 -0.10898029 2.3975251 -0.43862842 -2.2858376 -409.76723 0 886200 -409.76723 -409.76723 -0.0096039343 -0.010224542 0.034047352 -0.052634613 -409.76723 0 886300 -409.76723 -409.76723 0.00030392184 -0.00022262375 -0.0019892492 0.0031236384 -409.76723 0 886400 -409.76723 -409.76723 1.7696098e-07 2.086802e-07 1.7558844e-07 1.4661429e-07 -409.76723 0 886500 -409.76723 -409.76723 6.0237055e-08 -1.7263105e-08 8.5496249e-08 1.1247802e-07 -409.76723 0 886600 -409.76723 -409.76723 2.0765272e-08 3.4310877e-08 1.1602125e-08 1.6382815e-08 -409.76723 0 886603 -409.76723 -409.76723 -7.6055311e-09 -7.3317583e-09 -9.1397797e-09 -6.3450555e-09 -409.76723 0 Loop time of 0.903515 on 1 procs for 755 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 = -409.762661064 -409.76722722 -409.76722722 Force two-norm initial, final = 0.91574 1.4659e-11 Force max component initial, final = 0.872037 7.83419e-12 Final line search alpha, max atom move = 1 7.83419e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75918 | 0.75918 | 0.75918 | 0.0 | 84.03 Neigh | 0.035553 | 0.035553 | 0.035553 | 0.0 | 3.93 Comm | 0.026697 | 0.026697 | 0.026697 | 0.0 | 2.95 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.09 Other | | 0.08108 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 886603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886603 -409.84697 -409.84697 -372.32738 85.806177 -41.934314 -1160.854 -409.84697 0 886700 -409.85297 -409.85297 7.480773 -19.601087 36.686735 5.3566712 -409.85297 0 886800 -409.85304 -409.85304 0.60044387 -1.1617719 -0.77813417 3.7412377 -409.85304 0 886900 -409.85304 -409.85304 -1.5531514 2.2981809 -3.186663 -3.7709722 -409.85304 0 887000 -409.85305 -409.85305 0.12328601 0.13028331 0.13733021 0.1022445 -409.85305 0 887100 -409.85305 -409.85305 0.0013290611 0.0013303788 0.0013777552 0.0012790491 -409.85305 0 887200 -409.85305 -409.85305 1.7842667e-05 2.9180496e-05 6.2940237e-06 1.8053481e-05 -409.85305 0 887300 -409.85305 -409.85305 1.533533e-08 4.9338132e-08 1.3116059e-08 -1.64482e-08 -409.85305 0 887326 -409.85305 -409.85305 -9.0992497e-09 -1.4141534e-08 -1.1499456e-08 -1.6567592e-09 -409.85305 0 Loop time of 1.50932 on 1 procs for 723 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.846967961 -409.853045609 -409.853045609 Force two-norm initial, final = 1.04144 2.59828e-11 Force max component initial, final = 0.994995 1.21146e-11 Final line search alpha, max atom move = 1 1.21146e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1849 | 1.1849 | 1.1849 | 0.0 | 78.50 Neigh | 0.092543 | 0.092543 | 0.092543 | 0.0 | 6.13 Comm | 0.042539 | 0.042539 | 0.042539 | 0.0 | 2.82 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.05 Other | | 0.1884 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 887326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887326 -409.94371 -409.94371 -418.54428 47.172612 -40.150467 -1262.655 -409.94371 0 887400 -409.95101 -409.95101 -69.943731 -82.953028 -46.957573 -79.920592 -409.95101 0 887500 -409.95112 -409.95112 0.6960599 -0.64329955 0.6231948 2.1082845 -409.95112 0 887600 -409.95112 -409.95112 0.30480215 1.0148657 -0.11829824 0.017839001 -409.95112 0 887700 -409.95112 -409.95112 -0.1080785 -0.049219845 -0.16896882 -0.10604684 -409.95112 0 887800 -409.95112 -409.95112 -0.0020047661 -0.0020276295 -0.0033003872 -0.0006862815 -409.95112 0 887804 -409.95112 -409.95112 -0.00012723065 -0.00049014958 -0.00056207956 0.0006705372 -409.95112 0 Loop time of 0.798898 on 1 procs for 478 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.943706201 -409.951118014 -409.951118014 Force two-norm initial, final = 1.13228 1.45378e-06 Force max component initial, final = 1.08186 5.74609e-07 Final line search alpha, max atom move = 1 5.74609e-07 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62222 | 0.62222 | 0.62222 | 0.0 | 77.88 Neigh | 0.049847 | 0.049847 | 0.049847 | 0.0 | 6.24 Comm | 0.046413 | 0.046413 | 0.046413 | 0.0 | 5.81 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.01 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.07 Other | | 0.07978 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 102 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887804 -410.05108 -410.05108 -430.34576 30.325175 -15.091017 -1306.2714 -410.05108 0 887900 -410.05928 -410.05928 16.471631 24.047339 12.816121 12.551433 -410.05928 0 888000 -410.0593 -410.0593 -2.2037925 -3.4686189 -3.5344836 0.39172495 -410.0593 0 888100 -410.0593 -410.0593 -0.40145709 -0.52235977 -0.22537104 -0.45664046 -410.0593 0 888200 -410.0593 -410.0593 -0.022360545 -0.034209575 -0.049492009 0.016619951 -410.0593 0 888300 -410.0593 -410.0593 7.8040323e-08 -4.2253636e-07 1.1333853e-08 6.4532348e-07 -410.0593 0 888367 -410.0593 -410.0593 1.7532624e-07 1.6917076e-07 1.611722e-07 1.9563575e-07 -410.0593 0 Loop time of 1.13417 on 1 procs for 563 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.051078497 -410.059295953 -410.059295953 Force two-norm initial, final = 1.17299 2.69375e-10 Force max component initial, final = 1.11878 1.67587e-10 Final line search alpha, max atom move = 1 1.67587e-10 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86129 | 0.86129 | 0.86129 | 0.0 | 75.94 Neigh | 0.083281 | 0.083281 | 0.083281 | 0.0 | 7.34 Comm | 0.04001 | 0.04001 | 0.04001 | 0.0 | 3.53 Output | 0.015783 | 0.015783 | 0.015783 | 0.0 | 1.39 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.05 Other | | 0.1332 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 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 : 888367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888367 -410.16457 -410.16457 -408.52286 22.280189 34.043307 -1281.8921 -410.16457 0 888400 -410.17233 -410.17233 -59.134926 -116.35151 -70.151757 9.0984908 -410.17233 0 888500 -410.17279 -410.17279 3.026394 7.4899343 -11.831077 13.420324 -410.17279 0 888600 -410.17283 -410.17283 0.21572135 0.20847468 0.32610344 0.11258592 -410.17283 0 888700 -410.17283 -410.17283 -0.21476525 0.46440163 -0.17376568 -0.93493169 -410.17283 0 888800 -410.17283 -410.17283 -0.1528944 -0.27469929 -0.084667173 -0.09931673 -410.17283 0 888900 -410.17283 -410.17283 -0.017001437 -0.017606278 -0.046678749 0.013280717 -410.17283 0 889000 -410.17283 -410.17283 -0.0091148089 -0.00586483 -0.0097587493 -0.011720848 -410.17283 0 889100 -410.17283 -410.17283 -0.019756536 -0.017731183 -0.022705467 -0.018832958 -410.17283 0 889200 -410.17283 -410.17283 -9.5947783e-08 6.3373857e-08 -5.6194994e-07 2.1073274e-07 -410.17283 0 889300 -410.17283 -410.17283 -8.788067e-08 -3.5469744e-07 5.1272776e-08 3.978265e-08 -410.17283 0 889382 -410.17283 -410.17283 -2.1169204e-08 -4.6391141e-08 5.5528715e-10 -1.7671757e-08 -410.17283 0 Loop time of 1.13278 on 1 procs for 1015 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.164569677 -410.17282838 -410.17282838 Force two-norm initial, final = 1.15448 4.29467e-11 Force max component initial, final = 1.09747 3.96948e-11 Final line search alpha, max atom move = 1 3.96948e-11 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9281 | 0.9281 | 0.9281 | 0.0 | 81.93 Neigh | 0.055757 | 0.055757 | 0.055757 | 0.0 | 4.92 Comm | 0.03158 | 0.03158 | 0.03158 | 0.0 | 2.79 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.08 Other | | 0.1162 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 889382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889382 -410.2773 -410.2773 -363.67632 -0.60371187 97.351113 -1187.7764 -410.2773 0 889400 -410.2839 -410.2839 5.5082984 -35.4776 60.65132 -8.6488248 -410.2839 0 889500 -410.28477 -410.28477 -3.9656699 -9.4067206 6.488096 -8.978385 -410.28477 0 889600 -410.28477 -410.28477 -1.4262209 -2.1842043 -0.2738439 -1.8206146 -410.28477 0 889700 -410.28477 -410.28477 -0.49789685 -0.41198631 -0.51843186 -0.56327239 -410.28477 0 889800 -410.28477 -410.28477 -0.06990276 -0.042484467 -0.28396767 0.11674385 -410.28477 0 889900 -410.28477 -410.28477 -0.035491094 0.16153988 0.0087187764 -0.27673194 -410.28477 0 890000 -410.28477 -410.28477 0.023774602 0.11346837 0.036034174 -0.078178735 -410.28477 0 890100 -410.28477 -410.28477 -0.0019848074 -0.0086239959 0.042451354 -0.03978178 -410.28477 0 890200 -410.28477 -410.28477 -0.0015236393 -0.0031955857 0.00063773095 -0.0020130632 -410.28477 0 890300 -410.28477 -410.28477 -6.7160739e-06 -6.1900045e-06 -5.9586551e-06 -7.999562e-06 -410.28477 0 890400 -410.28477 -410.28477 2.0937289e-09 -2.3521953e-08 1.2686703e-08 1.7116437e-08 -410.28477 0 890465 -410.28477 -410.28477 3.5093434e-09 -7.2851324e-09 7.7221444e-09 1.0091018e-08 -410.28477 0 Loop time of 1.99476 on 1 procs for 1083 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.277304343 -410.284773646 -410.284773646 Force two-norm initial, final = 1.07615 1.31364e-11 Force max component initial, final = 1.01653 8.63839e-12 Final line search alpha, max atom move = 1 8.63839e-12 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7432 | 1.7432 | 1.7432 | 0.0 | 87.39 Neigh | 0.031705 | 0.031705 | 0.031705 | 0.0 | 1.59 Comm | 0.046374 | 0.046374 | 0.046374 | 0.0 | 2.32 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 0.06 Other | | 0.1721 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 Neighbor list builds = 67 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890465 -410.38106 -410.38106 -304.53286 -49.22375 164.87838 -1029.2532 -410.38106 0 890500 -410.38671 -410.38671 34.213969 35.779503 76.119883 -9.2574788 -410.38671 0 890600 -410.387 -410.387 -0.90111184 0.043892715 -4.5012699 1.7540417 -410.387 0 890700 -410.38701 -410.38701 0.89784273 0.21249053 1.5076818 0.97335583 -410.38701 0 890800 -410.38701 -410.38701 0.17925245 -0.011309447 0.45478502 0.094281778 -410.38701 0 890900 -410.38701 -410.38701 0.026419238 -0.033463998 0.016616683 0.096105028 -410.38701 0 890995 -410.38701 -410.38701 -0.019200606 0.034646686 0.021673781 -0.11392229 -410.38701 0 Loop time of 0.624947 on 1 procs for 530 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 = -410.381056331 -410.387005599 -410.387005599 Force two-norm initial, final = 0.944875 0.00010618 Force max component initial, final = 0.880601 9.74941e-05 Final line search alpha, max atom move = 1 9.74941e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51214 | 0.51214 | 0.51214 | 0.0 | 81.95 Neigh | 0.037628 | 0.037628 | 0.037628 | 0.0 | 6.02 Comm | 0.01845 | 0.01845 | 0.01845 | 0.0 | 2.95 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.09 Other | | 0.05605 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19746 ave 19746 max 19746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19746 Ave neighs/atom = 170.224 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 : 890995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890995 -410.46756 -410.46756 -236.13183 -120.42868 229.20965 -817.17644 -410.46756 0 891000 -410.47042 -410.47042 -65.332875 334.10041 -40.979611 -489.11943 -410.47042 0 891100 -410.47155 -410.47155 -4.7542118 0.75021442 -5.4787032 -9.5341466 -410.47155 0 891200 -410.47155 -410.47155 -1.5764146 -0.78747932 -2.5536667 -1.3880978 -410.47155 0 891300 -410.47155 -410.47155 -0.62669565 -1.4936462 -0.56165367 0.17521291 -410.47155 0 891400 -410.47155 -410.47155 -0.82388204 0.066821931 -0.25841597 -2.2800521 -410.47155 0 891500 -410.47155 -410.47155 -0.006003315 0.0058917849 -0.051541147 0.027639417 -410.47155 0 891600 -410.47155 -410.47155 -0.0014971652 -0.0013219744 0.0030629043 -0.0062324254 -410.47155 0 891685 -410.47155 -410.47155 9.6604588e-05 6.3231917e-05 0.0001068356 0.00011974625 -410.47155 0 Loop time of 0.973773 on 1 procs for 690 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.46756401 -410.471553104 -410.471553104 Force two-norm initial, final = 0.776259 1.92682e-07 Force max component initial, final = 0.698986 1.02451e-07 Final line search alpha, max atom move = 1 1.02451e-07 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81418 | 0.81418 | 0.81418 | 0.0 | 83.61 Neigh | 0.033318 | 0.033318 | 0.033318 | 0.0 | 3.42 Comm | 0.023479 | 0.023479 | 0.023479 | 0.0 | 2.41 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.09 Other | | 0.1018 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19762 ave 19762 max 19762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19762 Ave neighs/atom = 170.362 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 : 891685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891685 -410.5301 -410.5301 -161.893 -203.03662 284.78939 -567.43175 -410.5301 0 891700 -410.53197 -410.53197 -14.128156 -7.3311884 -30.835635 -4.217644 -410.53197 0 891800 -410.53217 -410.53217 0.76067315 4.3549114 -4.0999526 2.0270607 -410.53217 0 891900 -410.53217 -410.53217 -0.057166633 0.020232175 -0.03218192 -0.15955016 -410.53217 0 892000 -410.53217 -410.53217 2.5148888e-05 -0.0025005385 0.001813967 0.00076201822 -410.53217 0 892100 -410.53217 -410.53217 -3.2283359e-08 -1.3507326e-07 -1.6089026e-07 1.9911345e-07 -410.53217 0 892164 -410.53217 -410.53217 2.190711e-08 2.159239e-08 2.1798915e-08 2.2330025e-08 -410.53217 0 Loop time of 0.916865 on 1 procs for 479 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.530101755 -410.532167857 -410.532167857 Force two-norm initial, final = 0.598876 6.33344e-11 Force max component initial, final = 0.485275 1.91003e-11 Final line search alpha, max atom move = 1 1.91003e-11 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79771 | 0.79771 | 0.79771 | 0.0 | 87.00 Neigh | 0.028656 | 0.028656 | 0.028656 | 0.0 | 3.13 Comm | 0.02758 | 0.02758 | 0.02758 | 0.0 | 3.01 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.06 Other | | 0.06231 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 892164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892164 -410.56511 -410.56511 -85.900631 -281.92179 328.64839 -304.42849 -410.56511 0 892200 -410.56577 -410.56577 -18.017925 -16.660559 -21.68986 -15.703356 -410.56577 0 892300 -410.56581 -410.56581 -2.6158624 -6.6625764 -0.27521687 -0.90979388 -410.56581 0 892400 -410.56581 -410.56581 -0.042299929 -0.047694915 -0.44026363 0.36105876 -410.56581 0 892500 -410.56581 -410.56581 -0.0014412992 -0.019459194 0.0036076832 0.011527614 -410.56581 0 892600 -410.56581 -410.56581 -0.00046514833 -0.00020920843 -0.00076171739 -0.00042451917 -410.56581 0 892700 -410.56581 -410.56581 -1.9328154e-08 -2.5717093e-09 -5.7369349e-09 -4.9675819e-08 -410.56581 0 892800 -410.56581 -410.56581 -1.067724e-09 2.7254829e-09 5.0325172e-09 -1.0961172e-08 -410.56581 0 892835 -410.56581 -410.56581 6.3352662e-10 -1.9164774e-09 -1.2750493e-10 3.9445622e-09 -410.56581 0 Loop time of 0.677802 on 1 procs for 671 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.565112351 -410.565807943 -410.565807943 Force two-norm initial, final = 0.464305 8.77325e-12 Force max component initial, final = 0.281031 3.37337e-12 Final line search alpha, max atom move = 1 3.37337e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57458 | 0.57458 | 0.57458 | 0.0 | 84.77 Neigh | 0.025095 | 0.025095 | 0.025095 | 0.0 | 3.70 Comm | 0.019749 | 0.019749 | 0.019749 | 0.0 | 2.91 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.09 Other | | 0.05761 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 892835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892835 -410.57323 -410.57323 -16.75499 -345.30106 356.67647 -61.640375 -410.57323 0 892900 -410.57337 -410.57337 -2.5708982 0.72546601 -3.7309642 -4.7071966 -410.57337 0 893000 -410.57337 -410.57337 -0.045412811 0.23139011 -1.7311867 1.3635582 -410.57337 0 893100 -410.57337 -410.57337 -0.50525975 -0.32542627 -0.95601052 -0.23434245 -410.57337 0 893200 -410.57337 -410.57337 0.76686708 1.0075902 0.59077789 0.70223319 -410.57337 0 893300 -410.57337 -410.57337 0.0021329948 -1.8172953e-06 0.0036953449 0.0027054567 -410.57337 0 893400 -410.57337 -410.57337 4.9316179e-07 2.6958006e-06 -1.8681165e-06 6.5180129e-07 -410.57337 0 893500 -410.57337 -410.57337 -1.0621475e-08 -2.1403714e-07 1.2334758e-07 5.8825134e-08 -410.57337 0 893530 -410.57337 -410.57337 -2.2793121e-08 -2.9111991e-08 -2.9150149e-09 -3.6352358e-08 -410.57337 0 Loop time of 1.0039 on 1 procs for 695 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.57322932 -410.573366974 -410.573366974 Force two-norm initial, final = 0.428773 5.75947e-11 Force max component initial, final = 0.304978 3.1084e-11 Final line search alpha, max atom move = 1 3.1084e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87192 | 0.87192 | 0.87192 | 0.0 | 86.85 Neigh | 0.0048869 | 0.0048869 | 0.0048869 | 0.0 | 0.49 Comm | 0.029915 | 0.029915 | 0.029915 | 0.0 | 2.98 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.0051668 | 0.0051668 | 0.0051668 | 0.0 | 0.51 Other | | 0.09188 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 893530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893530 -410.5589 -410.5589 36.387231 -385.57759 365.00234 129.73695 -410.5589 0 893600 -410.55911 -410.55911 -7.1654536 -9.4329545 -3.1195526 -8.9438538 -410.55911 0 893700 -410.55912 -410.55912 0.36901581 1.5498717 1.2372303 -1.6800546 -410.55912 0 893800 -410.55912 -410.55912 0.68641917 1.1996024 -0.042750439 0.90240552 -410.55912 0 893900 -410.55912 -410.55912 0.59182853 0.66121923 0.46221455 0.6520518 -410.55912 0 894000 -410.55912 -410.55912 0.0034416383 0.0044172056 0.0024824417 0.0034252677 -410.55912 0 894100 -410.55912 -410.55912 6.3353301e-05 0.00012024767 2.681104e-05 4.3001193e-05 -410.55912 0 894200 -410.55912 -410.55912 7.3425476e-07 1.4840948e-06 -9.5940788e-07 1.6780774e-06 -410.55912 0 894300 -410.55912 -410.55912 -1.2081608e-08 3.5522272e-07 -5.2512678e-08 -3.3895487e-07 -410.55912 0 894400 -410.55912 -410.55912 4.299072e-09 6.9164492e-09 2.2496382e-09 3.7311287e-09 -410.55912 0 894413 -410.55912 -410.55912 -6.9223758e-09 -1.1246089e-08 -3.9168288e-09 -5.6042096e-09 -410.55912 0 Loop time of 1.21611 on 1 procs for 883 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.558899055 -410.559118246 -410.559118246 Force two-norm initial, final = 0.469632 1.26908e-11 Force max component initial, final = 0.329687 9.6194e-12 Final line search alpha, max atom move = 1 9.6194e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0507 | 1.0507 | 1.0507 | 0.0 | 86.40 Neigh | 0.023375 | 0.023375 | 0.023375 | 0.0 | 1.92 Comm | 0.041131 | 0.041131 | 0.041131 | 0.0 | 3.38 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.02 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.08 Other | | 0.09969 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 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 : 894413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894413 -410.52873 -410.52873 71.795009 -395.71931 352.63614 258.4682 -410.52873 0 894500 -410.52927 -410.52927 -0.1114596 0.96463602 -0.53065358 -0.76836122 -410.52927 0 894600 -410.52927 -410.52927 -0.28246017 -0.47983774 -0.55825035 0.19070758 -410.52927 0 894700 -410.52927 -410.52927 -0.47856549 -0.36513509 -0.11194391 -0.95861748 -410.52927 0 894800 -410.52927 -410.52927 -0.0059525797 0.028028261 -0.17345384 0.12756784 -410.52927 0 894900 -410.52927 -410.52927 -0.0013823954 -0.0015400182 -0.0019749407 -0.0006322272 -410.52927 0 895000 -410.52927 -410.52927 -4.906953e-05 -0.00011528674 -5.8971696e-05 2.704985e-05 -410.52927 0 895100 -410.52927 -410.52927 -2.5873118e-09 -2.9027941e-08 -6.252731e-09 2.7518737e-08 -410.52927 0 895129 -410.52927 -410.52927 -1.0902724e-07 -1.5358788e-07 -8.6204111e-08 -8.7289716e-08 -410.52927 0 Loop time of 0.789369 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 = -410.528732377 -410.529270155 -410.529270155 Force two-norm initial, final = 0.512254 1.76135e-10 Force max component initial, final = 0.338367 1.31379e-10 Final line search alpha, max atom move = 1 1.31379e-10 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6825 | 0.6825 | 0.6825 | 0.0 | 86.46 Neigh | 0.012321 | 0.012321 | 0.012321 | 0.0 | 1.56 Comm | 0.022402 | 0.022402 | 0.022402 | 0.0 | 2.84 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.10 Other | | 0.07123 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 895129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895129 -410.48978 -410.48978 96.24481 -366.5175 321.9754 333.27653 -410.48978 0 895200 -410.49057 -410.49057 2.305897 -9.6080682 -1.5933521 18.119111 -410.49057 0 895300 -410.49057 -410.49057 0.25566726 1.0324694 -0.35615094 0.090683294 -410.49057 0 895400 -410.49057 -410.49057 -0.012566908 0.097069498 -0.055654202 -0.07911602 -410.49057 0 895500 -410.49057 -410.49057 0.004169965 -0.072176481 0.059685696 0.025000681 -410.49057 0 895600 -410.49057 -410.49057 0.00011633253 -3.191835e-05 -0.00024038619 0.00062130214 -410.49057 0 895700 -410.49057 -410.49057 2.6609689e-06 3.5443891e-06 2.1368007e-06 2.3017169e-06 -410.49057 0 895800 -410.49057 -410.49057 -9.7012984e-09 3.0758319e-08 1.5538929e-08 -7.5401143e-08 -410.49057 0 895803 -410.49057 -410.49057 4.7419371e-09 2.3015764e-09 -5.4059657e-09 1.73302e-08 -410.49057 0 Loop time of 0.755601 on 1 procs for 674 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.489784037 -410.490572584 -410.490572584 Force two-norm initial, final = 0.518138 1.8707e-11 Force max component initial, final = 0.313413 1.48178e-11 Final line search alpha, max atom move = 1 1.48178e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64728 | 0.64728 | 0.64728 | 0.0 | 85.66 Neigh | 0.016982 | 0.016982 | 0.016982 | 0.0 | 2.25 Comm | 0.021789 | 0.021789 | 0.021789 | 0.0 | 2.88 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.10 Other | | 0.06864 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19754 ave 19754 max 19754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19754 Ave neighs/atom = 170.293 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 : 895803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895803 -410.44844 -410.44844 121.9525 -280.61767 278.37687 368.09831 -410.44844 0 895900 -410.4493 -410.4493 -3.4785063 -0.011271652 -4.8954424 -5.5288049 -410.4493 0 896000 -410.4493 -410.4493 0.021404847 -0.083351518 0.051303806 0.096262253 -410.4493 0 896100 -410.4493 -410.4493 0.053052425 0.04215252 0.08533286 0.031671894 -410.4493 0 896200 -410.4493 -410.4493 0.00010110934 9.1471759e-05 0.0001087779 0.00010307835 -410.4493 0 896300 -410.4493 -410.4493 7.4275822e-09 2.6897611e-08 -5.5691958e-09 9.54331e-10 -410.4493 0 Loop time of 0.573621 on 1 procs for 497 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.44843795 -410.449303374 -410.449303374 Force two-norm initial, final = 0.477869 2.56987e-11 Force max component initial, final = 0.314786 2.30095e-11 Final line search alpha, max atom move = 1 2.30095e-11 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48476 | 0.48476 | 0.48476 | 0.0 | 84.51 Neigh | 0.020002 | 0.020002 | 0.020002 | 0.0 | 3.49 Comm | 0.016882 | 0.016882 | 0.016882 | 0.0 | 2.94 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.09 Other | | 0.05135 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896300 -410.40975 -410.40975 151.33407 -143.17389 227.14636 370.02973 -410.40975 0 896400 -410.41053 -410.41053 0.74606276 3.1655332 2.9446289 -3.8719738 -410.41053 0 896500 -410.41053 -410.41053 0.50351954 0.21535828 1.3293189 -0.034118608 -410.41053 0 896600 -410.41053 -410.41053 0.21989712 -0.069887926 0.21711792 0.51246138 -410.41053 0 896700 -410.41053 -410.41053 0.012883036 0.0062251576 0.0181348 0.014289151 -410.41053 0 896800 -410.41053 -410.41053 -4.4918765e-06 1.2798094e-05 1.8824099e-05 -4.5097823e-05 -410.41053 0 896895 -410.41053 -410.41053 4.7957149e-09 -1.190555e-09 5.4061275e-09 1.0171572e-08 -410.41053 0 Loop time of 0.622717 on 1 procs for 595 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.409748919 -410.410531607 -410.410531607 Force two-norm initial, final = 0.408001 1.42923e-11 Force max component initial, final = 0.316466 8.69874e-12 Final line search alpha, max atom move = 1 8.69874e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53245 | 0.53245 | 0.53245 | 0.0 | 85.50 Neigh | 0.016729 | 0.016729 | 0.016729 | 0.0 | 2.69 Comm | 0.018079 | 0.018079 | 0.018079 | 0.0 | 2.90 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.10 Other | | 0.05477 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 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 : 896895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896895 -410.37745 -410.37745 168.21866 -2.513897 170.36745 336.80242 -410.37745 0 896900 -410.37787 -410.37787 -104.07137 -79.528965 -111.12588 -121.55925 -410.37787 0 897000 -410.37803 -410.37803 4.132673 3.8600275 6.1147092 2.4232823 -410.37803 0 897100 -410.37803 -410.37803 2.6322919 3.8202804 1.2740967 2.8024986 -410.37803 0 897200 -410.37803 -410.37803 2.746142 0.97691262 4.0460313 3.2154823 -410.37803 0 897300 -410.37803 -410.37803 -0.040781852 -0.0060428519 -0.0048871992 -0.11141551 -410.37803 0 897400 -410.37803 -410.37803 -0.27697053 -0.21037645 -0.32005526 -0.30047988 -410.37803 0 897500 -410.37803 -410.37803 0.00018987659 -0.00019350165 -6.1123669e-05 0.00082425509 -410.37803 0 897597 -410.37803 -410.37803 0.00016689122 0.00014329836 0.00014386401 0.0002135113 -410.37803 0 Loop time of 0.779729 on 1 procs for 702 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.377450653 -410.37803291 -410.37803291 Force two-norm initial, final = 0.337648 2.96855e-07 Force max component initial, final = 0.288081 1.82623e-07 Final line search alpha, max atom move = 1 1.82623e-07 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66391 | 0.66391 | 0.66391 | 0.0 | 85.15 Neigh | 0.022684 | 0.022684 | 0.022684 | 0.0 | 2.91 Comm | 0.022713 | 0.022713 | 0.022713 | 0.0 | 2.91 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.09 Other | | 0.06956 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 897597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897597 -410.35439 -410.35439 149.05322 77.448303 107.18559 262.52577 -410.35439 0 897600 -410.35449 -410.35449 323.5878 297.84407 214.63429 458.28504 -410.35449 0 897700 -410.3547 -410.3547 -2.1552883 -1.9418715 -1.2400427 -3.2839507 -410.3547 0 897800 -410.35471 -410.35471 0.52052563 0.61502809 0.4236038 0.52294501 -410.35471 0 897900 -410.35471 -410.35471 0.10377702 0.015627526 0.15867499 0.13702854 -410.35471 0 898000 -410.35471 -410.35471 0.0074780666 0.011313789 -0.012001568 0.023121979 -410.35471 0 898100 -410.35471 -410.35471 -2.4554052e-05 -2.1175722e-05 -0.00029669752 0.00024421108 -410.35471 0 898200 -410.35471 -410.35471 -8.0825573e-08 2.3267038e-05 -1.548072e-05 -8.0287944e-06 -410.35471 0 898300 -410.35471 -410.35471 7.2182309e-08 4.5825277e-08 1.1200768e-07 5.8713971e-08 -410.35471 0 898360 -410.35471 -410.35471 -1.2598113e-08 -2.3751567e-09 -8.0773739e-09 -2.7341809e-08 -410.35471 0 Loop time of 0.856867 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 = energy tolerance Energy initial, next-to-last, final = -410.354390734 -410.354705537 -410.354705537 Force two-norm initial, final = 0.261011 2.68663e-11 Force max component initial, final = 0.224578 2.33898e-11 Final line search alpha, max atom move = 1 2.33898e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72807 | 0.72807 | 0.72807 | 0.0 | 84.97 Neigh | 0.024259 | 0.024259 | 0.024259 | 0.0 | 2.83 Comm | 0.025394 | 0.025394 | 0.025394 | 0.0 | 2.96 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.10 Other | | 0.07815 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 898360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898360 -410.34267 -410.34267 84.389 66.54445 36.958662 149.66389 -410.34267 0 898400 -410.34275 -410.34275 0.50137383 -1.5107033 3.5988664 -0.58404162 -410.34275 0 898500 -410.34275 -410.34275 0.17888592 -0.64806736 0.44703661 0.73768852 -410.34275 0 898600 -410.34275 -410.34275 0.058952804 -0.047754091 -0.031996292 0.2566088 -410.34275 0 898700 -410.34275 -410.34275 0.11524357 0.13815112 0.085204594 0.122375 -410.34275 0 898800 -410.34275 -410.34275 -0.00056237439 -0.0035171709 -0.00038350359 0.0022135514 -410.34275 0 898900 -410.34275 -410.34275 -0.00020705878 -0.0005001951 0.00072042448 -0.00084140572 -410.34275 0 899000 -410.34275 -410.34275 6.7975316e-07 6.9830641e-07 8.0740258e-07 5.3355047e-07 -410.34275 0 899077 -410.34275 -410.34275 -6.8610046e-08 -3.7364817e-08 -1.6394887e-07 -4.5164518e-09 -410.34275 0 Loop time of 1.02179 on 1 procs for 717 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.34266696 -410.342748602 -410.342748602 Force two-norm initial, final = 0.147239 1.49779e-10 Force max component initial, final = 0.128044 1.40279e-10 Final line search alpha, max atom move = 1 1.40279e-10 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84885 | 0.84885 | 0.84885 | 0.0 | 83.07 Neigh | 0.011431 | 0.011431 | 0.011431 | 0.0 | 1.12 Comm | 0.023631 | 0.023631 | 0.023631 | 0.0 | 2.31 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.07 Other | | 0.137 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899077 -410.34295 -410.34295 -7.1358114 1.4618873 -36.517396 13.648075 -410.34295 0 899100 -410.34296 -410.34296 -5.5874685 -3.0482798 -7.768894 -5.9452317 -410.34296 0 899200 -410.34297 -410.34297 -1.6391774 -2.2469957 -0.37882936 -2.2917073 -410.34297 0 899300 -410.34297 -410.34297 -0.70019115 -1.2217501 -0.22462646 -0.65419688 -410.34297 0 899400 -410.34297 -410.34297 -0.35929809 -0.42980666 -0.06315879 -0.58492882 -410.34297 0 899500 -410.34297 -410.34297 -0.00077098184 -0.016923708 -0.016469006 0.031079769 -410.34297 0 899600 -410.34297 -410.34297 -7.9094758e-08 -3.5806425e-07 -1.1818034e-06 1.3025834e-06 -410.34297 0 899700 -410.34297 -410.34297 -5.1713763e-09 -4.0562198e-09 -2.4553394e-08 1.3095485e-08 -410.34297 0 899790 -410.34297 -410.34297 3.9356048e-10 9.0343221e-10 -1.2638822e-09 1.5411314e-09 -410.34297 0 Loop time of 0.778182 on 1 procs for 713 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 = -410.342948787 -410.342965979 -410.342965979 Force two-norm initial, final = 0.0386959 2.8326e-12 Force max component initial, final = 0.0312443 1.31857e-12 Final line search alpha, max atom move = 1 1.31857e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67753 | 0.67753 | 0.67753 | 0.0 | 87.07 Neigh | 0.0055163 | 0.0055163 | 0.0055163 | 0.0 | 0.71 Comm | 0.022145 | 0.022145 | 0.022145 | 0.0 | 2.85 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.10 Other | | 0.07209 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899790 -410.3541 -410.3541 -91.161273 -40.145129 -106.35391 -126.98478 -410.3541 0 899800 -410.35424 -410.35424 1.0304887 55.846766 -29.87528 -22.88002 -410.35424 0 899900 -410.35426 -410.35426 1.9804237 1.3922754 3.6507191 0.89827669 -410.35426 0 900000 -410.35426 -410.35426 1.2826359 1.4716987 -0.23355137 2.6097605 -410.35426 0 900100 -410.35426 -410.35426 0.37930032 -0.019045151 0.74590616 0.41103994 -410.35426 0 900200 -410.35426 -410.35426 0.0096315667 0.033773825 -0.065582378 0.060703253 -410.35426 0 900300 -410.35426 -410.35426 -0.010536667 -0.0024295454 -0.022416108 -0.0067643477 -410.35426 0 900304 -410.35426 -410.35426 -0.0089419702 -0.0026956809 -0.017823936 -0.006306294 -410.35426 0 Loop time of 0.604486 on 1 procs for 514 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 = -410.354096724 -410.354262917 -410.354262917 Force two-norm initial, final = 0.156447 2.30914e-05 Force max component initial, final = 0.108648 1.52493e-05 Final line search alpha, max atom move = 1 1.52493e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51905 | 0.51905 | 0.51905 | 0.0 | 85.87 Neigh | 0.0097387 | 0.0097387 | 0.0097387 | 0.0 | 1.61 Comm | 0.01762 | 0.01762 | 0.01762 | 0.0 | 2.91 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.08 Other | | 0.05745 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900304 -410.37412 -410.37412 -145.15608 -6.3517458 -168.94651 -260.16998 -410.37412 0 900400 -410.37458 -410.37458 0.67599091 4.808445 -2.4153171 -0.36515514 -410.37458 0 900500 -410.37458 -410.37458 2.5288658 1.1760374 2.8450886 3.5654715 -410.37458 0 900600 -410.37458 -410.37458 0.88499684 0.70524745 0.072205752 1.8775373 -410.37458 0 900700 -410.37458 -410.37458 -0.11708719 0.0083064788 -0.27718495 -0.082383092 -410.37458 0 900800 -410.37458 -410.37458 -0.2708143 -0.21368238 -0.71936684 0.12060631 -410.37458 0 900900 -410.37458 -410.37458 -0.00086770703 -0.00023376765 -0.0018524876 -0.00051686588 -410.37458 0 901000 -410.37458 -410.37458 -0.0027060732 -0.0025571815 -0.0052147049 -0.00034633324 -410.37458 0 901055 -410.37458 -410.37458 2.2929373e-06 1.7828783e-06 -5.5098441e-06 1.0605778e-05 -410.37458 0 Loop time of 0.813357 on 1 procs for 751 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.374122432 -410.374584918 -410.374584918 Force two-norm initial, final = 0.279808 6.96246e-08 Force max component initial, final = 0.222584 1.5911e-08 Final line search alpha, max atom move = 1 1.5911e-08 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70279 | 0.70279 | 0.70279 | 0.0 | 86.41 Neigh | 0.010493 | 0.010493 | 0.010493 | 0.0 | 1.29 Comm | 0.023487 | 0.023487 | 0.023487 | 0.0 | 2.89 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.09 Other | | 0.07569 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 901055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901055 -410.40114 -410.40114 -172.24893 86.475124 -225.81698 -377.40494 -410.40114 0 901100 -410.40192 -410.40192 -36.288206 -27.757174 -76.149667 -4.9577767 -410.40192 0 901200 -410.40196 -410.40196 7.3465537 10.570215 1.9030896 9.5663567 -410.40196 0 901300 -410.40196 -410.40196 0.51918015 -0.083774424 0.76011843 0.88119643 -410.40196 0 901400 -410.40196 -410.40196 0.068649479 0.059624106 0.1549596 -0.0086352662 -410.40196 0 901500 -410.40196 -410.40196 -4.9479548e-05 -0.00074562488 -0.00017535763 0.00077254387 -410.40196 0 901600 -410.40196 -410.40196 -1.1395909e-06 2.1347444e-06 -1.1764965e-06 -4.3770207e-06 -410.40196 0 901640 -410.40196 -410.40196 4.1611857e-07 8.8156211e-07 1.8597999e-08 3.481956e-07 -410.40196 0 Loop time of 0.67929 on 1 procs for 585 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.401138395 -410.40195626 -410.40195626 Force two-norm initial, final = 0.39921 8.59551e-10 Force max component initial, final = 0.322846 7.53934e-10 Final line search alpha, max atom move = 1 7.53934e-10 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56337 | 0.56337 | 0.56337 | 0.0 | 82.93 Neigh | 0.033036 | 0.033036 | 0.033036 | 0.0 | 4.86 Comm | 0.020788 | 0.020788 | 0.020788 | 0.0 | 3.06 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.10 Other | | 0.06131 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901640 -410.43299 -410.43299 -181.84434 190.95005 -278.58029 -457.90279 -410.43299 0 901700 -410.43403 -410.43403 -21.507626 -49.137027 10.910202 -26.296053 -410.43403 0 901800 -410.43409 -410.43409 2.7168518 4.1010396 1.4870188 2.5624969 -410.43409 0 901900 -410.43409 -410.43409 1.2629121 0.88789186 1.8469419 1.0539025 -410.43409 0 902000 -410.43409 -410.43409 -0.0046589411 -0.019402633 -0.0094278915 0.014853701 -410.43409 0 902100 -410.43409 -410.43409 -0.0024602748 -0.02020522 0.0062611563 0.0065632395 -410.43409 0 902200 -410.43409 -410.43409 -0.00021768925 0.00097655709 -0.00029153161 -0.0013380932 -410.43409 0 902300 -410.43409 -410.43409 -4.4990686e-06 -2.1090597e-05 -7.734265e-06 1.5327656e-05 -410.43409 0 902397 -410.43409 -410.43409 -8.7667602e-08 -8.6957286e-08 -9.9062789e-08 -7.6982729e-08 -410.43409 0 Loop time of 0.894785 on 1 procs for 757 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.432987316 -410.434094614 -410.434094614 Force two-norm initial, final = 0.502061 1.41047e-10 Force max component initial, final = 0.391651 8.4726e-11 Final line search alpha, max atom move = 1 8.4726e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73924 | 0.73924 | 0.73924 | 0.0 | 82.62 Neigh | 0.045799 | 0.045799 | 0.045799 | 0.0 | 5.12 Comm | 0.027646 | 0.027646 | 0.027646 | 0.0 | 3.09 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.10 Other | | 0.08111 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902397 -410.46604 -410.46604 -173.81502 273.93589 -325.232 -470.14895 -410.46604 0 902400 -410.46621 -410.46621 96.358868 -86.82166 286.50197 89.396292 -410.46621 0 902500 -410.46718 -410.46718 -3.4658175 17.496245 -10.46781 -17.425888 -410.46718 0 902600 -410.46719 -410.46719 1.0434047 2.8535568 0.088353884 0.1883034 -410.46719 0 902700 -410.46719 -410.46719 0.82159174 0.088952827 1.7241789 0.65164347 -410.46719 0 902800 -410.46719 -410.46719 -0.05721768 0.023020862 -0.38631158 0.19163768 -410.46719 0 902900 -410.46719 -410.46719 0.0065680265 0.0037253052 0.0083866007 0.0075921735 -410.46719 0 902962 -410.46719 -410.46719 -0.0039674833 -0.0028512748 -0.0066911436 -0.0023600317 -410.46719 0 Loop time of 0.650483 on 1 procs for 565 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.46604445 -410.467189848 -410.467189848 Force two-norm initial, final = 0.555576 6.56424e-06 Force max component initial, final = 0.402063 5.72224e-06 Final line search alpha, max atom move = 1 5.72224e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54362 | 0.54362 | 0.54362 | 0.0 | 83.57 Neigh | 0.026331 | 0.026331 | 0.026331 | 0.0 | 4.05 Comm | 0.019529 | 0.019529 | 0.019529 | 0.0 | 3.00 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.10 Other | | 0.06026 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902962 -410.49438 -410.49438 -139.24069 331.30054 -360.36819 -388.65441 -410.49438 0 903000 -410.49514 -410.49514 -10.320023 -65.057819 77.4241 -43.326351 -410.49514 0 903100 -410.49521 -410.49521 0.99033916 0.98114168 3.0590986 -1.0692228 -410.49521 0 903200 -410.49521 -410.49521 2.7856694 2.9857732 1.6437698 3.7274651 -410.49521 0 903300 -410.49521 -410.49521 0.3029798 0.83205887 -0.20925744 0.28613796 -410.49521 0 903400 -410.49521 -410.49521 -0.096390948 -0.50765744 0.14336729 0.075117303 -410.49521 0 903500 -410.49521 -410.49521 -0.025280972 0.16099484 -0.0062412609 -0.23059649 -410.49521 0 903600 -410.49521 -410.49521 -0.0030779353 -0.011049469 -0.00063147578 0.0024471389 -410.49521 0 903700 -410.49521 -410.49521 0.0014392742 0.00023558953 0.0025471799 0.0015350532 -410.49521 0 903709 -410.49521 -410.49521 0.00010167582 0.00016329379 0.00015912442 -1.7390768e-05 -410.49521 0 Loop time of 1.47526 on 1 procs for 747 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.494382561 -410.495210518 -410.495210518 Force two-norm initial, final = 0.543758 3.44004e-07 Force max component initial, final = 0.332321 1.39563e-07 Final line search alpha, max atom move = 1 1.39563e-07 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2026 | 1.2026 | 1.2026 | 0.0 | 81.52 Neigh | 0.078803 | 0.078803 | 0.078803 | 0.0 | 5.34 Comm | 0.052204 | 0.052204 | 0.052204 | 0.0 | 3.54 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.06 Other | | 0.1406 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903709 -410.51027 -410.51027 -71.530033 368.8212 -377.68525 -205.72605 -410.51027 0 903800 -410.5106 -410.5106 -1.1898749 -0.84525551 -0.51841194 -2.2059574 -410.5106 0 903900 -410.5106 -410.5106 -0.42866636 -1.6462948 1.0012091 -0.64091341 -410.5106 0 904000 -410.5106 -410.5106 -0.1572614 -0.091093553 -0.052666263 -0.32802438 -410.5106 0 904100 -410.5106 -410.5106 -0.68359049 -0.42383311 -0.71466795 -0.91227041 -410.5106 0 904200 -410.5106 -410.5106 -0.039800467 -0.084601326 -0.031093065 -0.0037070092 -410.5106 0 904300 -410.5106 -410.5106 -0.001026683 -0.0033976989 -9.5348952e-06 0.00032718484 -410.5106 0 904400 -410.5106 -410.5106 -7.2786661e-05 3.4218874e-05 -0.00052397402 0.00027139517 -410.5106 0 904500 -410.5106 -410.5106 -8.2559079e-08 -4.7738127e-08 -1.0231016e-08 -1.8970809e-07 -410.5106 0 904506 -410.5106 -410.5106 2.3743251e-08 -3.1754928e-09 2.5365591e-08 4.9039653e-08 -410.5106 0 Loop time of 0.991209 on 1 procs for 797 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.510268388 -410.510603051 -410.510603051 Force two-norm initial, final = 0.487649 1.48819e-10 Force max component initial, final = 0.322903 4.19289e-11 Final line search alpha, max atom move = 1 4.19289e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81531 | 0.81531 | 0.81531 | 0.0 | 82.25 Neigh | 0.02776 | 0.02776 | 0.02776 | 0.0 | 2.80 Comm | 0.037814 | 0.037814 | 0.037814 | 0.0 | 3.81 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.020794 | 0.020794 | 0.020794 | 0.0 | 2.10 Other | | 0.08936 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904506 -410.50592 -410.50592 24.491984 378.76457 -372.64925 67.360633 -410.50592 0 904600 -410.50608 -410.50608 -0.45713193 -0.3350983 -0.4432589 -0.59303857 -410.50608 0 904700 -410.50608 -410.50608 -0.36600497 -0.25619104 -0.58632271 -0.25550116 -410.50608 0 904800 -410.50608 -410.50608 -0.23514578 -0.47075944 -0.052641242 -0.18203665 -410.50608 0 904898 -410.50608 -410.50608 -0.016959391 -0.054733183 -0.011114167 0.014969178 -410.50608 0 Loop time of 0.403872 on 1 procs for 392 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 = -410.505916234 -410.506081574 -410.506081574 Force two-norm initial, final = 0.458827 7.00665e-05 Force max component initial, final = 0.323806 4.67779e-05 Final line search alpha, max atom move = 1 4.67779e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34794 | 0.34794 | 0.34794 | 0.0 | 86.15 Neigh | 0.009939 | 0.009939 | 0.009939 | 0.0 | 2.46 Comm | 0.011399 | 0.011399 | 0.011399 | 0.0 | 2.82 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.09 Other | | 0.03416 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 904898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904898 -410.47601 -410.47601 137.90982 355.30975 -343.65208 402.0718 -410.47601 0 904900 -410.47615 -410.47615 9.5930615 31.89958 39.194843 -42.315239 -410.47615 0 905000 -410.4769 -410.4769 11.529055 9.5425545 17.157449 7.8871612 -410.4769 0 905100 -410.47691 -410.47691 0.88312298 1.3872737 0.47112229 0.79097295 -410.47691 0 905200 -410.47691 -410.47691 -0.27013724 -0.47401097 -0.20283246 -0.13356828 -410.47691 0 905300 -410.47691 -410.47691 -0.0082232547 0.037801153 -0.033847041 -0.028623877 -410.47691 0 905365 -410.47691 -410.47691 0.0004439505 0.00044604441 0.00049821056 0.00038759653 -410.47691 0 Loop time of 0.499479 on 1 procs for 467 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 = -410.476008506 -410.476910434 -410.476910434 Force two-norm initial, final = 0.555607 6.63817e-07 Force max component initial, final = 0.343738 4.26116e-07 Final line search alpha, max atom move = 1 4.26116e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41282 | 0.41282 | 0.41282 | 0.0 | 82.65 Neigh | 0.027061 | 0.027061 | 0.027061 | 0.0 | 5.42 Comm | 0.015394 | 0.015394 | 0.015394 | 0.0 | 3.08 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.09 Other | | 0.04365 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 905365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905365 -410.41992 -410.41992 250.49241 298.59716 -294.21372 747.09378 -410.41992 0 905400 -410.42251 -410.42251 -88.1335 -47.957088 -178.56709 -37.876322 -410.42251 0 905500 -410.42265 -410.42265 -9.5861008 -9.1163306 -13.182394 -6.4595781 -410.42265 0 905600 -410.42265 -410.42265 1.9237597 2.4321888 1.543354 1.7957364 -410.42265 0 905700 -410.42265 -410.42265 0.0006600421 0.025554587 0.013732329 -0.03730679 -410.42265 0 905800 -410.42265 -410.42265 -1.908174e-05 -6.6862841e-05 7.4517446e-05 -6.4899825e-05 -410.42265 0 905896 -410.42265 -410.42265 -2.6278975e-07 6.4341897e-07 -1.3517245e-06 -8.0063719e-08 -410.42265 0 Loop time of 0.534393 on 1 procs for 531 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.419920134 -410.422650762 -410.422650762 Force two-norm initial, final = 0.759758 1.29571e-09 Force max component initial, final = 0.638776 1.15631e-09 Final line search alpha, max atom move = 1 1.15631e-09 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44427 | 0.44427 | 0.44427 | 0.0 | 83.14 Neigh | 0.026814 | 0.026814 | 0.026814 | 0.0 | 5.02 Comm | 0.016393 | 0.016393 | 0.016393 | 0.0 | 3.07 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.09 Other | | 0.04631 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905896 -410.34195 -410.34195 338.25197 213.07039 -232.77891 1034.4644 -410.34195 0 905900 -410.34374 -410.34374 -804.53286 -1694.8192 -920.85442 202.07501 -410.34374 0 906000 -410.34701 -410.34701 -14.230884 -17.547187 -16.188016 -8.9574468 -410.34701 0 906100 -410.34702 -410.34702 6.990433 6.7259981 6.863686 7.3816147 -410.34702 0 906200 -410.34702 -410.34702 -0.19597467 -0.4072951 -0.30160293 0.12097401 -410.34702 0 906300 -410.34702 -410.34702 -0.064309085 0.18180628 0.20123426 -0.5759678 -410.34702 0 906400 -410.34702 -410.34702 -0.0004203378 0.00022664738 -0.00191334 0.00042567918 -410.34702 0 906500 -410.34702 -410.34702 -0.00049120269 -0.0010009332 -0.00036135865 -0.0001113162 -410.34702 0 906600 -410.34702 -410.34702 -1.9799177e-06 0.00067180079 -0.00083174634 0.0001540058 -410.34702 0 906700 -410.34702 -410.34702 1.1194981e-07 6.6485915e-08 1.601543e-07 1.0920921e-07 -410.34702 0 906735 -410.34702 -410.34702 1.7298369e-09 -8.1119546e-09 4.8144355e-09 8.4870298e-09 -410.34702 0 Loop time of 0.8715 on 1 procs for 839 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.341954034 -410.347016402 -410.347016402 Force two-norm initial, final = 0.967614 1.84563e-11 Force max component initial, final = 0.884664 7.25626e-12 Final line search alpha, max atom move = 1 7.25626e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72758 | 0.72758 | 0.72758 | 0.0 | 83.49 Neigh | 0.038603 | 0.038603 | 0.038603 | 0.0 | 4.43 Comm | 0.026857 | 0.026857 | 0.026857 | 0.0 | 3.08 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.09 Other | | 0.07744 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906735 -410.24888 -410.24888 386.2627 110.38394 -168.10272 1216.5069 -410.24888 0 906800 -410.2557 -410.2557 6.0620222 22.593839 7.6576239 -12.065396 -410.2557 0 906900 -410.25584 -410.25584 -3.1706186 -0.034729224 -7.6124558 -1.8646707 -410.25584 0 907000 -410.25584 -410.25584 -0.10606554 -0.028540748 -0.082612892 -0.20704297 -410.25584 0 907100 -410.25584 -410.25584 0.046283096 0.068093169 0.040099306 0.030656811 -410.25584 0 907108 -410.25584 -410.25584 0.0084371158 0.0063652739 -0.0023803651 0.021326439 -410.25584 0 Loop time of 0.409793 on 1 procs for 373 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.248883311 -410.255838657 -410.255838657 Force two-norm initial, final = 1.10953 2.57882e-05 Force max component initial, final = 1.04063 1.82385e-05 Final line search alpha, max atom move = 1 1.82385e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33142 | 0.33142 | 0.33142 | 0.0 | 80.87 Neigh | 0.029641 | 0.029641 | 0.029641 | 0.0 | 7.23 Comm | 0.013018 | 0.013018 | 0.013018 | 0.0 | 3.18 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.09 Other | | 0.03527 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 907108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907108 -410.14723 -410.14723 405.97601 14.95137 -105.38133 1308.358 -410.14723 0 907200 -410.15525 -410.15525 3.7295508 -31.166412 22.318354 20.03671 -410.15525 0 907300 -410.15526 -410.15526 2.2745861 2.042683 1.0311378 3.7499375 -410.15526 0 907400 -410.15526 -410.15526 -0.47515762 -0.15907949 -0.4079277 -0.85846568 -410.15526 0 907500 -410.15526 -410.15526 -0.0011692249 -0.0080513658 -0.025693022 0.030236713 -410.15526 0 907600 -410.15526 -410.15526 0.00016049793 0.00082250887 0.00058105887 -0.00092207394 -410.15526 0 907700 -410.15526 -410.15526 1.962394e-05 -0.00088793813 0.00057563346 0.00037117649 -410.15526 0 907800 -410.15526 -410.15526 -5.2317413e-07 5.3876818e-06 -6.2008564e-07 -6.3371185e-06 -410.15526 0 907900 -410.15526 -410.15526 3.5527612e-09 1.1866405e-08 1.4988003e-08 -1.6196124e-08 -410.15526 0 907994 -410.15526 -410.15526 2.1916561e-09 7.5861287e-09 -6.9378356e-09 5.9266751e-09 -410.15526 0 Loop time of 0.980652 on 1 procs for 886 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.147227473 -410.155261481 -410.155261481 Force two-norm initial, final = 1.18568 1.09146e-11 Force max component initial, final = 1.11955 6.49481e-12 Final line search alpha, max atom move = 1 6.49481e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82301 | 0.82301 | 0.82301 | 0.0 | 83.93 Neigh | 0.029501 | 0.029501 | 0.029501 | 0.0 | 3.01 Comm | 0.027068 | 0.027068 | 0.027068 | 0.0 | 2.76 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.09 Other | | 0.1 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 907994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907994 -410.04299 -410.04299 423.29523 -44.083182 -45.56192 1359.5308 -410.04299 0 908000 -410.04925 -410.04925 22.588172 79.126908 26.284088 -37.646481 -410.04925 0 908100 -410.05145 -410.05145 13.321345 19.48155 7.5801124 12.902371 -410.05145 0 908200 -410.05148 -410.05148 4.5842975 2.9961744 6.3780068 4.3787114 -410.05148 0 908300 -410.05148 -410.05148 -0.72165686 -1.621232 0.24194828 -0.78568683 -410.05148 0 908400 -410.05148 -410.05148 -0.014178688 0.11595754 -0.14133247 -0.017161135 -410.05148 0 908437 -410.05148 -410.05148 0.0072978155 0.016726461 0.012945593 -0.0077786076 -410.05148 0 Loop time of 0.461412 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 = -410.0429865 -410.051479874 -410.051479874 Force two-norm initial, final = 1.22991 3.36792e-05 Force max component initial, final = 1.16372 1.43255e-05 Final line search alpha, max atom move = 1 1.43255e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36756 | 0.36756 | 0.36756 | 0.0 | 79.66 Neigh | 0.040091 | 0.040091 | 0.040091 | 0.0 | 8.69 Comm | 0.014927 | 0.014927 | 0.014927 | 0.0 | 3.24 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.02 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.09 Other | | 0.03834 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 908437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908437 -409.94221 -409.94221 441.37612 -62.771632 5.6675668 1381.2324 -409.94221 0 908500 -409.95044 -409.95044 -6.53846 -30.351439 8.1418387 2.5942207 -409.95044 0 908600 -409.9506 -409.9506 0.10125535 -0.34584772 -0.26646793 0.91608169 -409.9506 0 908700 -409.9506 -409.9506 0.24462913 0.092630543 0.2423264 0.39893045 -409.9506 0 908800 -409.9506 -409.9506 0.01705341 0.025707965 0.00050897196 0.024943293 -409.9506 0 908900 -409.9506 -409.9506 0.00051242159 0.00040973794 0.00064198908 0.00048553775 -409.9506 0 909000 -409.9506 -409.9506 1.1937542e-07 -4.3745229e-08 1.0863199e-07 2.9323949e-07 -409.9506 0 909100 -409.9506 -409.9506 1.7297899e-08 2.1469695e-08 -1.6815169e-09 3.210552e-08 -409.9506 0 909108 -409.9506 -409.9506 5.6392634e-08 8.8465455e-08 1.6732794e-08 6.3979653e-08 -409.9506 0 Loop time of 0.771498 on 1 procs for 671 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.942205425 -409.950599326 -409.950599326 Force two-norm initial, final = 1.2467 9.4872e-11 Force max component initial, final = 1.1827 7.57941e-11 Final line search alpha, max atom move = 1 7.57941e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62765 | 0.62765 | 0.62765 | 0.0 | 81.36 Neigh | 0.044195 | 0.044195 | 0.044195 | 0.0 | 5.73 Comm | 0.021983 | 0.021983 | 0.021983 | 0.0 | 2.85 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.08 Other | | 0.07693 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 909108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909108 -409.84989 -409.84989 435.92511 -71.532959 35.65852 1343.6498 -409.84989 0 909200 -409.85743 -409.85743 -5.9431086 -8.7386774 -10.638154 1.5475058 -409.85743 0 909300 -409.85748 -409.85748 -2.4115801 0.6399739 -2.9254191 -4.9492949 -409.85748 0 909400 -409.85748 -409.85748 0.021803861 -0.25501799 0.1836521 0.13677747 -409.85748 0 909500 -409.85748 -409.85748 -0.011910033 -0.0065653565 -0.017395229 -0.011769515 -409.85748 0 909600 -409.85748 -409.85748 -1.4602619e-07 -5.8798654e-07 2.210897e-07 -7.1181726e-08 -409.85748 0 909628 -409.85748 -409.85748 -4.0306646e-08 -1.1850948e-07 -4.5207069e-08 4.2796605e-08 -409.85748 0 Loop time of 0.562758 on 1 procs for 520 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.849888782 -409.857479711 -409.857479711 Force two-norm initial, final = 1.21043 1.21865e-10 Force max component initial, final = 1.15095 1.0157e-10 Final line search alpha, max atom move = 1 1.0157e-10 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45844 | 0.45844 | 0.45844 | 0.0 | 81.46 Neigh | 0.037503 | 0.037503 | 0.037503 | 0.0 | 6.66 Comm | 0.017546 | 0.017546 | 0.017546 | 0.0 | 3.12 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.10 Other | | 0.04859 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 909628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909628 -409.86529 -409.86529 -42.209577 -11.068588 21.478509 -137.03865 -409.86529 0 909700 -409.86536 -409.86536 6.7514384 12.461126 2.159157 5.634032 -409.86536 0 909800 -409.86536 -409.86536 -0.0020593927 -0.11728274 0.1707808 -0.059676233 -409.86536 0 909900 -409.86536 -409.86536 6.6077867e-06 -0.00028791774 0.00065015205 -0.00034241095 -409.86536 0 910000 -409.86536 -409.86536 -2.9525513e-07 5.0634066e-07 -9.670647e-07 -4.2504135e-07 -409.86536 0 910100 -409.86536 -409.86536 -1.5194251e-08 -2.0620036e-08 -3.4058732e-08 9.0960159e-09 -409.86536 0 910200 -409.86536 -409.86536 1.1439911e-09 2.1982006e-08 -1.6333063e-09 -1.6916727e-08 -409.86536 0 910218 -409.86536 -409.86536 -1.1105088e-08 -1.8853203e-08 -1.5370133e-10 -1.4308361e-08 -409.86536 0 Loop time of 0.797774 on 1 procs for 590 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.865292206 -409.865356205 -409.865356205 Force two-norm initial, final = 0.122801 2.27801e-11 Force max component initial, final = 0.117429 1.61547e-11 Final line search alpha, max atom move = 1 1.61547e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69013 | 0.69013 | 0.69013 | 0.0 | 86.51 Neigh | 0.014163 | 0.014163 | 0.014163 | 0.0 | 1.78 Comm | 0.025595 | 0.025595 | 0.025595 | 0.0 | 3.21 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.09 Other | | 0.06706 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 910218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910218 -409.77603 -409.77603 378.35555 -113.49281 30.222928 1218.3365 -409.77603 0 910300 -409.78207 -409.78207 -62.745725 -94.283599 -73.741852 -20.211725 -409.78207 0 910400 -409.78211 -409.78211 -0.34320097 -1.0681409 2.8900462 -2.8515082 -409.78211 0 910500 -409.78211 -409.78211 0.23517494 0.46428213 -1.062619 1.3038616 -409.78211 0 910600 -409.78211 -409.78211 -0.065780137 1.3576454 -0.35510146 -1.1998843 -409.78211 0 910700 -409.78211 -409.78211 0.0019284847 -0.0017558047 0.00083461953 0.0067066392 -409.78211 0 910800 -409.78211 -409.78211 1.252632e-05 4.9930725e-05 0.00016696377 -0.00017931554 -409.78211 0 910900 -409.78211 -409.78211 2.2809761e-07 4.006755e-06 -5.4718478e-06 2.1493856e-06 -409.78211 0 910989 -409.78211 -409.78211 2.7922996e-08 3.3588792e-08 1.0785439e-08 3.9394755e-08 -409.78211 0 Loop time of 0.915943 on 1 procs for 771 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.776028101 -409.782114905 -409.782114905 Force two-norm initial, final = 1.09894 6.93132e-11 Force max component initial, final = 1.04396 3.37518e-11 Final line search alpha, max atom move = 1 3.37518e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76581 | 0.76581 | 0.76581 | 0.0 | 83.61 Neigh | 0.037288 | 0.037288 | 0.037288 | 0.0 | 4.07 Comm | 0.024734 | 0.024734 | 0.024734 | 0.0 | 2.70 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.08 Other | | 0.08721 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910989 -409.70494 -409.70494 311.19088 -143.93125 19.945651 1057.5582 -409.70494 0 911000 -409.70874 -409.70874 36.301215 -4.2302903 43.087331 70.046603 -409.70874 0 911100 -409.70947 -409.70947 0.91651404 3.8900767 1.8792645 -3.019799 -409.70947 0 911200 -409.70948 -409.70948 -0.52680337 -0.60244839 -0.52151921 -0.45644251 -409.70948 0 911300 -409.70948 -409.70948 -1.5244793 -1.6809455 -1.783759 -1.1087334 -409.70948 0 911400 -409.70948 -409.70948 -0.018708849 -0.0050847086 -0.050155311 -0.00088652818 -409.70948 0 911500 -409.70948 -409.70948 -9.4997495e-05 0.0011210829 -0.0015054631 9.9387722e-05 -409.70948 0 911569 -409.70948 -409.70948 0.00017937478 0.00020878909 0.00023011518 9.9220069e-05 -409.70948 0 Loop time of 0.588903 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 = -409.704938159 -409.709484986 -409.709484986 Force two-norm initial, final = 0.957706 3.30958e-07 Force max component initial, final = 0.906492 1.97292e-07 Final line search alpha, max atom move = 1 1.97292e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48518 | 0.48518 | 0.48518 | 0.0 | 82.39 Neigh | 0.035289 | 0.035289 | 0.035289 | 0.0 | 5.99 Comm | 0.018047 | 0.018047 | 0.018047 | 0.0 | 3.06 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.10 Other | | 0.0497 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 911569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911569 -409.64432 -409.64432 250.76225 -141.64113 12.467685 881.4602 -409.64432 0 911600 -409.64726 -409.64726 -27.440413 -66.29797 -53.515686 37.492418 -409.64726 0 911700 -409.6475 -409.6475 3.1902832 2.1223184 5.1775858 2.2709454 -409.6475 0 911800 -409.6475 -409.6475 -0.037536369 -0.092526309 0.087059519 -0.10714232 -409.6475 0 911900 -409.6475 -409.6475 9.1767783e-05 0.0020154724 0.0134808 -0.015220969 -409.6475 0 912000 -409.6475 -409.6475 -8.7179527e-06 -1.6151701e-05 -5.2358786e-06 -4.7662788e-06 -409.6475 0 912100 -409.6475 -409.6475 -1.6037847e-09 -3.0591925e-09 2.1747009e-09 -3.9268626e-09 -409.6475 0 912126 -409.6475 -409.6475 2.4896608e-09 8.0833461e-09 6.014484e-09 -6.6288479e-09 -409.6475 0 Loop time of 0.587523 on 1 procs for 557 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.644324234 -409.647499603 -409.647499603 Force two-norm initial, final = 0.801068 1.13751e-11 Force max component initial, final = 0.755758 6.93311e-12 Final line search alpha, max atom move = 1 6.93311e-12 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48653 | 0.48653 | 0.48653 | 0.0 | 82.81 Neigh | 0.03216 | 0.03216 | 0.03216 | 0.0 | 5.47 Comm | 0.017954 | 0.017954 | 0.017954 | 0.0 | 3.06 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.09 Other | | 0.0502 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 65 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912126 -409.59423 -409.59423 208.82612 -94.922653 12.546863 708.85416 -409.59423 0 912200 -409.59631 -409.59631 -6.6312962 -6.4909889 -13.463748 0.060848052 -409.59631 0 912300 -409.59632 -409.59632 0.14309383 0.6160784 -0.13440649 -0.052390425 -409.59632 0 912400 -409.59632 -409.59632 -0.10282461 -0.24987199 -0.099194496 0.040592671 -409.59632 0 912500 -409.59632 -409.59632 -0.0017540829 -0.034864051 0.015989163 0.013612639 -409.59632 0 912600 -409.59632 -409.59632 -0.00016350974 3.1980841e-05 -0.00025971797 -0.00026279209 -409.59632 0 912700 -409.59632 -409.59632 -3.6422883e-05 -2.4358155e-05 -4.6459513e-05 -3.8450979e-05 -409.59632 0 912800 -409.59632 -409.59632 -1.9989967e-07 1.0303746e-07 -1.6092282e-07 -5.4181366e-07 -409.59632 0 912900 -409.59632 -409.59632 -4.4129174e-09 -3.9060147e-09 -4.3084957e-09 -5.0242417e-09 -409.59632 0 912935 -409.59632 -409.59632 -3.2141261e-10 -1.96788e-09 5.218509e-10 4.8179129e-10 -409.59632 0 Loop time of 0.83738 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 = -409.594233254 -409.596318307 -409.596318307 Force two-norm initial, final = 0.642452 2.5097e-12 Force max component initial, final = 0.607906 1.68811e-12 Final line search alpha, max atom move = 1 1.68811e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70718 | 0.70718 | 0.70718 | 0.0 | 84.45 Neigh | 0.030815 | 0.030815 | 0.030815 | 0.0 | 3.68 Comm | 0.025017 | 0.025017 | 0.025017 | 0.0 | 2.99 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.09 Other | | 0.07343 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 912935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912935 -409.55523 -409.55523 172.92723 -33.324865 14.464221 537.64235 -409.55523 0 913000 -409.55643 -409.55643 9.776599 2.9072153 20.137079 6.2855025 -409.55643 0 913100 -409.55646 -409.55646 1.3117571 -0.7370069 1.8776009 2.7946771 -409.55646 0 913200 -409.55646 -409.55646 1.2701332 -0.22649357 0.93150793 3.1053852 -409.55646 0 913300 -409.55646 -409.55646 0.027535058 -0.28041156 0.5244189 -0.16140217 -409.55646 0 913400 -409.55646 -409.55646 -0.18626682 -0.24521193 -0.11830803 -0.1952805 -409.55646 0 913500 -409.55646 -409.55646 0.0080702761 0.010409837 0.0049385164 0.0088624755 -409.55646 0 913600 -409.55646 -409.55646 -0.00062771447 -0.00089908757 -0.0005215859 -0.00046246993 -409.55646 0 913700 -409.55646 -409.55646 2.9537821e-06 9.8582252e-07 5.7197639e-06 2.1557599e-06 -409.55646 0 913800 -409.55646 -409.55646 -1.0582402e-08 -1.3167717e-08 -6.6799794e-09 -1.1899509e-08 -409.55646 0 913855 -409.55646 -409.55646 3.6700301e-09 5.3230106e-09 1.2561242e-09 4.4309555e-09 -409.55646 0 Loop time of 0.948169 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 = -409.555226169 -409.556457794 -409.556457794 Force two-norm initial, final = 0.484849 6.40041e-12 Force max component initial, final = 0.461166 4.56676e-12 Final line search alpha, max atom move = 1 4.56676e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80387 | 0.80387 | 0.80387 | 0.0 | 84.78 Neigh | 0.032099 | 0.032099 | 0.032099 | 0.0 | 3.39 Comm | 0.028069 | 0.028069 | 0.028069 | 0.0 | 2.96 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.09 Other | | 0.08306 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913855 -409.52816 -409.52816 126.2061 5.2707161 11.288248 362.05933 -409.52816 0 913900 -409.52872 -409.52872 1.8473384 -31.529311 -4.4813101 41.552636 -409.52872 0 914000 -409.52874 -409.52874 -0.32459205 -1.5730794 0.93768007 -0.33837686 -409.52874 0 914100 -409.52874 -409.52874 0.0039451088 0.057796592 -0.042916413 -0.0030448525 -409.52874 0 914200 -409.52874 -409.52874 0.0029835274 -0.0014114275 -0.0013014994 0.011663509 -409.52874 0 914236 -409.52874 -409.52874 -1.8647144e-05 -0.00041987161 0.00041462163 -5.069145e-05 -409.52874 0 Loop time of 0.406902 on 1 procs for 381 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 = -409.52815765 -409.528738853 -409.528738853 Force two-norm initial, final = 0.326549 1.23554e-06 Force max component initial, final = 0.310609 3.60251e-07 Final line search alpha, max atom move = 1 3.60251e-07 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34295 | 0.34295 | 0.34295 | 0.0 | 84.28 Neigh | 0.015316 | 0.015316 | 0.015316 | 0.0 | 3.76 Comm | 0.012153 | 0.012153 | 0.012153 | 0.0 | 2.99 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.10 Other | | 0.036 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 914236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914236 -409.51406 -409.51406 66.636187 14.761576 1.6408105 183.50618 -409.51406 0 914300 -409.51422 -409.51422 -4.3456777 1.0548999 -8.0765977 -6.0153353 -409.51422 0 914400 -409.51422 -409.51422 0.0099178509 -0.0023760546 0.036967303 -0.0048376953 -409.51422 0 914500 -409.51422 -409.51422 0.0004836977 -0.00020285452 0.0022035091 -0.0005495615 -409.51422 0 914600 -409.51422 -409.51422 -1.8555012e-06 -1.2788796e-05 -8.9144406e-06 1.6136733e-05 -409.51422 0 914700 -409.51422 -409.51422 6.7600491e-09 8.580644e-09 -1.9723729e-09 1.3671876e-08 -409.51422 0 914730 -409.51422 -409.51422 4.0681324e-09 3.477791e-09 3.2174372e-09 5.509169e-09 -409.51422 0 Loop time of 0.542718 on 1 procs for 494 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.514063025 -409.514224117 -409.514224117 Force two-norm initial, final = 0.166491 6.93454e-12 Force max component initial, final = 0.157448 4.72688e-12 Final line search alpha, max atom move = 1 4.72688e-12 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45552 | 0.45552 | 0.45552 | 0.0 | 83.93 Neigh | 0.014277 | 0.014277 | 0.014277 | 0.0 | 2.63 Comm | 0.014682 | 0.014682 | 0.014682 | 0.0 | 2.71 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.08 Other | | 0.05769 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 914730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914730 -409.51372 -409.51372 2.9677669 13.545587 -12.178272 7.5359863 -409.51372 0 914800 -409.51373 -409.51373 0.78898481 0.87343033 -1.1872715 2.6807956 -409.51373 0 914900 -409.51373 -409.51373 -0.016513359 -1.2437631 0.12775198 1.066471 -409.51373 0 915000 -409.51373 -409.51373 0.58364414 0.64728428 0.031718621 1.0719295 -409.51373 0 915100 -409.51373 -409.51373 -0.0061610741 -0.0083846317 -0.0034595159 -0.0066390748 -409.51373 0 915141 -409.51373 -409.51373 0.0048974489 0.0043993248 0.0043530011 0.0059400207 -409.51373 0 Loop time of 0.4297 on 1 procs for 411 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.513718555 -409.513728233 -409.513728233 Force two-norm initial, final = 0.0214771 8.82252e-06 Force max component initial, final = 0.0116229 5.09686e-06 Final line search alpha, max atom move = 1 5.09686e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37962 | 0.37962 | 0.37962 | 0.0 | 88.35 Neigh | 0.0024939 | 0.0024939 | 0.0024939 | 0.0 | 0.58 Comm | 0.011374 | 0.011374 | 0.011374 | 0.0 | 2.65 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.09 Other | | 0.03574 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915141 -409.52702 -409.52702 -60.52611 9.1215226 -25.967659 -164.73219 -409.52702 0 915200 -409.52716 -409.52716 -0.12838576 -0.31164589 -0.46750332 0.39399194 -409.52716 0 915300 -409.52716 -409.52716 -0.33673549 0.063140306 -0.56729015 -0.50605662 -409.52716 0 915400 -409.52716 -409.52716 0.019347072 0.11550784 -0.074828165 0.017361545 -409.52716 0 915459 -409.52716 -409.52716 0.021506506 -0.020232188 0.029139847 0.055611861 -409.52716 0 Loop time of 0.346991 on 1 procs for 318 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.527022506 -409.527157851 -409.527157851 Force two-norm initial, final = 0.151009 6.28803e-05 Force max component initial, final = 0.14135 4.7718e-05 Final line search alpha, max atom move = 1 4.7718e-05 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29956 | 0.29956 | 0.29956 | 0.0 | 86.33 Neigh | 0.0088923 | 0.0088923 | 0.0088923 | 0.0 | 2.56 Comm | 0.0095732 | 0.0095732 | 0.0095732 | 0.0 | 2.76 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.10 Other | | 0.02854 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915459 -409.55302 -409.55302 -120.52394 9.2400546 -35.614621 -335.19726 -409.55302 0 915500 -409.55352 -409.55352 9.8567454 8.9316336 10.498782 10.139821 -409.55352 0 915600 -409.55355 -409.55355 1.4375861 2.0881726 0.73563743 1.4889484 -409.55355 0 915700 -409.55355 -409.55355 0.6131581 0.7718211 0.28664824 0.78100495 -409.55355 0 915800 -409.55355 -409.55355 0.15029989 0.29845851 -0.090334625 0.24277578 -409.55355 0 915900 -409.55355 -409.55355 0.056865284 0.04522357 0.055662838 0.069709445 -409.55355 0 915939 -409.55355 -409.55355 -0.0015976842 -0.0031281611 0.0024666089 -0.0041315005 -409.55355 0 Loop time of 0.547891 on 1 procs for 480 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.553023266 -409.553549716 -409.553549716 Force two-norm initial, final = 0.30385 4.9717e-06 Force max component initial, final = 0.287601 3.54486e-06 Final line search alpha, max atom move = 1 3.54486e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47141 | 0.47141 | 0.47141 | 0.0 | 86.04 Neigh | 0.017351 | 0.017351 | 0.017351 | 0.0 | 3.17 Comm | 0.014677 | 0.014677 | 0.014677 | 0.0 | 2.68 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.09 Other | | 0.04385 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915939 -409.59071 -409.59071 -169.57532 35.09742 -38.404397 -505.41898 -409.59071 0 916000 -409.59185 -409.59185 -8.077324 -10.37592 8.9948752 -22.850928 -409.59185 0 916100 -409.59187 -409.59187 0.63219993 0.46167024 0.74895558 0.68597396 -409.59187 0 916200 -409.59187 -409.59187 0.0040167485 -0.012906445 -0.014502014 0.039458704 -409.59187 0 916300 -409.59187 -409.59187 0.0010920606 -0.013296216 -0.036043796 0.052616194 -409.59187 0 916400 -409.59187 -409.59187 -0.00033154518 -0.00040410419 -0.00036017796 -0.00023035337 -409.59187 0 916500 -409.59187 -409.59187 -4.5299855e-07 -4.8367773e-07 -4.7592689e-07 -3.9939105e-07 -409.59187 0 916520 -409.59187 -409.59187 -4.8784688e-08 -8.938887e-08 -1.2762509e-07 7.0659892e-08 -409.59187 0 Loop time of 0.633298 on 1 procs for 581 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 = -409.590708058 -409.591870041 -409.591870041 Force two-norm initial, final = 0.4565 1.48246e-10 Force max component initial, final = 0.433602 1.09475e-10 Final line search alpha, max atom move = 1 1.09475e-10 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53451 | 0.53451 | 0.53451 | 0.0 | 84.40 Neigh | 0.027089 | 0.027089 | 0.027089 | 0.0 | 4.28 Comm | 0.018125 | 0.018125 | 0.018125 | 0.0 | 2.86 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.10 Other | | 0.05282 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 916520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916520 -409.63963 -409.63963 -210.07915 83.165138 -34.707696 -678.6949 -409.63963 0 916600 -409.64164 -409.64164 0.8946268 0.16958068 -1.7776251 4.2919249 -409.64164 0 916700 -409.64167 -409.64167 -1.9550135 -1.2351423 -2.3910839 -2.2388144 -409.64167 0 916800 -409.64167 -409.64167 0.003916374 0.0044021158 0.0051183934 0.0022286128 -409.64167 0 916900 -409.64167 -409.64167 -3.3148526e-05 -6.1015762e-05 -6.9497365e-06 -3.1480081e-05 -409.64167 0 916947 -409.64167 -409.64167 -5.4559263e-07 -8.8516461e-07 -1.7756777e-07 -5.7404551e-07 -409.64167 0 Loop time of 0.601735 on 1 procs for 427 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.639626144 -409.641669266 -409.641669266 Force two-norm initial, final = 0.613117 9.28975e-10 Force max component initial, final = 0.582159 7.59031e-10 Final line search alpha, max atom move = 1 7.59031e-10 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4808 | 0.4808 | 0.4808 | 0.0 | 79.90 Neigh | 0.057266 | 0.057266 | 0.057266 | 0.0 | 9.52 Comm | 0.023429 | 0.023429 | 0.023429 | 0.0 | 3.89 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.07 Other | | 0.03973 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 916947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916947 -409.69991 -409.69991 -254.40485 120.87788 -30.148905 -853.94351 -409.69991 0 917000 -409.703 -409.703 24.410199 47.494481 5.4124736 20.323643 -409.703 0 917100 -409.7031 -409.7031 0.29818199 0.17738042 0.14281696 0.57434861 -409.7031 0 917200 -409.7031 -409.7031 0.011409762 0.085026048 -0.15118207 0.10038531 -409.7031 0 917300 -409.7031 -409.7031 -0.0075523759 -0.030314083 0.036651615 -0.028994659 -409.7031 0 917400 -409.7031 -409.7031 -1.0030409e-05 -7.5123998e-06 -2.4643838e-05 2.0650099e-06 -409.7031 0 917474 -409.7031 -409.7031 -2.5806034e-08 -1.0072889e-06 8.2458668e-07 1.052841e-07 -409.7031 0 Loop time of 0.691131 on 1 procs for 527 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.699909842 -409.703103283 -409.703103283 Force two-norm initial, final = 0.771043 1.14027e-09 Force max component initial, final = 0.732326 8.63493e-10 Final line search alpha, max atom move = 1 8.63493e-10 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53412 | 0.53412 | 0.53412 | 0.0 | 77.28 Neigh | 0.044564 | 0.044564 | 0.044564 | 0.0 | 6.45 Comm | 0.028753 | 0.028753 | 0.028753 | 0.0 | 4.16 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.08 Other | | 0.08306 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 73 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917474 -409.77211 -409.77211 -309.97388 121.0699 -31.355518 -1019.636 -409.77211 0 917500 -409.77639 -409.77639 3.2425555 -8.0054154 -3.3225379 21.05562 -409.77639 0 917600 -409.77668 -409.77668 0.20275341 -3.2360049 13.169117 -9.3248517 -409.77668 0 917700 -409.77669 -409.77669 1.4994632 5.5318684 1.1631228 -2.1966017 -409.77669 0 917800 -409.77669 -409.77669 -0.13337483 0.34291812 -0.29953288 -0.44350973 -409.77669 0 917869 -409.77669 -409.77669 -0.02875745 -0.1952188 0.072118387 0.036828067 -409.77669 0 Loop time of 0.532933 on 1 procs for 395 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.772108072 -409.776688418 -409.776688418 Force two-norm initial, final = 0.917441 0.000187805 Force max component initial, final = 0.874195 0.000167294 Final line search alpha, max atom move = 1 0.000167294 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44466 | 0.44466 | 0.44466 | 0.0 | 83.44 Neigh | 0.038462 | 0.038462 | 0.038462 | 0.0 | 7.22 Comm | 0.013775 | 0.013775 | 0.013775 | 0.0 | 2.58 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.07 Other | | 0.03559 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 917869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917869 -409.85674 -409.85674 -368.07542 90.525371 -36.734422 -1158.0172 -409.85674 0 917900 -409.86232 -409.86232 -17.467849 -49.616967 52.718292 -55.504872 -409.86232 0 918000 -409.86277 -409.86277 -4.13122 -1.1325269 -2.865539 -8.395594 -409.86277 0 918100 -409.86278 -409.86278 -2.5644353 -1.7119129 -3.3508241 -2.6305689 -409.86278 0 918200 -409.86278 -409.86278 -0.17327841 -0.786922 0.10862674 0.15846003 -409.86278 0 918300 -409.86278 -409.86278 0.047786823 -0.35266366 1.0523999 -0.55637579 -409.86278 0 918400 -409.86278 -409.86278 0.59509092 0.26032689 0.88657715 0.63836874 -409.86278 0 918500 -409.86278 -409.86278 0.098513224 0.043192689 0.26012923 -0.0077822513 -409.86278 0 918600 -409.86278 -409.86278 -0.0023969143 -0.0031383372 -0.002186351 -0.0018660546 -409.86278 0 918700 -409.86278 -409.86278 -4.1581885e-05 0.00098084171 -0.0010269588 -7.8628541e-05 -409.86278 0 918800 -409.86278 -409.86278 -1.5717153e-06 1.1602599e-06 1.0435788e-07 -5.9797636e-06 -409.86278 0 918900 -409.86278 -409.86278 1.4831083e-08 2.8524053e-08 7.2094845e-09 8.75971e-09 -409.86278 0 918931 -409.86278 -409.86278 -3.4547638e-08 -3.5165092e-08 -2.9047413e-08 -3.9430408e-08 -409.86278 0 Loop time of 1.42853 on 1 procs for 1062 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.856737764 -409.862778119 -409.862778119 Force two-norm initial, final = 1.03897 5.17515e-11 Force max component initial, final = 0.992527 3.38003e-11 Final line search alpha, max atom move = 1 3.38003e-11 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2093 | 1.2093 | 1.2093 | 0.0 | 84.65 Neigh | 0.054554 | 0.054554 | 0.054554 | 0.0 | 3.82 Comm | 0.050329 | 0.050329 | 0.050329 | 0.0 | 3.52 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.0010386 | 0.0010386 | 0.0010386 | 0.0 | 0.07 Other | | 0.1131 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 918931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918931 -409.95346 -409.95346 -409.70232 58.432448 -35.557322 -1251.9821 -409.95346 0 919000 -409.96064 -409.96064 -0.55639708 15.517838 -18.106606 0.91957745 -409.96064 0 919100 -409.96075 -409.96075 8.4406049 4.2829618 7.1566786 13.882174 -409.96075 0 919200 -409.96075 -409.96075 1.2833943 -2.00848 4.1592172 1.6994457 -409.96075 0 919300 -409.96075 -409.96075 0.16365917 0.48188362 -0.23022127 0.23931514 -409.96075 0 919400 -409.96075 -409.96075 0.00074682496 0.00078248926 -4.9749103e-05 0.0015077347 -409.96075 0 919500 -409.96075 -409.96075 5.2075599e-06 6.3379849e-06 3.8686062e-06 5.4160887e-06 -409.96075 0 919530 -409.96075 -409.96075 1.4685156e-06 -6.275515e-06 7.2844474e-06 3.3966145e-06 -409.96075 0 Loop time of 0.722046 on 1 procs for 599 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 = -409.953460593 -409.960751202 -409.960751202 Force two-norm initial, final = 1.12307 8.82312e-09 Force max component initial, final = 1.07268 6.23891e-09 Final line search alpha, max atom move = 1 6.23891e-09 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58559 | 0.58559 | 0.58559 | 0.0 | 81.10 Neigh | 0.051143 | 0.051143 | 0.051143 | 0.0 | 7.08 Comm | 0.022919 | 0.022919 | 0.022919 | 0.0 | 3.17 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.09 Other | | 0.06159 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 96 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919530 -410.06008 -410.06008 -421.67282 38.399194 -14.988609 -1288.4291 -410.06008 0 919600 -410.06803 -410.06803 -4.4982333 -66.443777 72.807264 -19.858187 -410.06803 0 919700 -410.0681 -410.0681 1.150083 -0.81151028 -0.069515402 4.3312747 -410.0681 0 919800 -410.0681 -410.0681 -0.033393668 -0.30632924 -0.072412443 0.27856068 -410.0681 0 919864 -410.0681 -410.0681 0.019563338 0.047278748 0.053857238 -0.04244597 -410.0681 0 Loop time of 0.482389 on 1 procs for 334 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.060081946 -410.06810395 -410.06810395 Force two-norm initial, final = 1.15745 8.95941e-05 Force max component initial, final = 1.10347 4.61089e-05 Final line search alpha, max atom move = 1 4.61089e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39031 | 0.39031 | 0.39031 | 0.0 | 80.91 Neigh | 0.028287 | 0.028287 | 0.028287 | 0.0 | 5.86 Comm | 0.016347 | 0.016347 | 0.016347 | 0.0 | 3.39 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.08 Other | | 0.04699 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 919864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919864 -410.17195 -410.17195 -402.77863 23.406749 28.037348 -1259.78 -410.17195 0 919900 -410.17952 -410.17952 -150.48053 -224.63835 -20.803877 -205.99937 -410.17952 0 920000 -410.17996 -410.17996 -1.1974372 -1.2675418 -1.2044217 -1.1203482 -410.17996 0 920100 -410.17996 -410.17996 -0.78420618 -0.30596669 -1.1638261 -0.88282573 -410.17996 0 920200 -410.17996 -410.17996 0.071504409 0.16843423 0.1625352 -0.11645621 -410.17996 0 920300 -410.17996 -410.17996 -0.14556055 -0.12277588 -0.14831277 -0.165593 -410.17996 0 920400 -410.17996 -410.17996 -8.8855446e-05 0.0059443869 -0.010978418 0.0047674646 -410.17996 0 920500 -410.17996 -410.17996 0.0086975665 0.0019698178 0.012894124 0.011228758 -410.17996 0 920600 -410.17996 -410.17996 2.9463688e-05 6.2736997e-05 5.9473543e-05 -3.3819476e-05 -410.17996 0 920700 -410.17996 -410.17996 -5.4013502e-08 -4.0958928e-08 -1.2794722e-08 -1.0828686e-07 -410.17996 0 920800 -410.17996 -410.17996 -2.9753516e-09 -9.5628173e-09 6.9252186e-09 -6.2884561e-09 -410.17996 0 920841 -410.17996 -410.17996 1.9040999e-09 8.9434907e-09 -2.4307835e-09 -8.0040741e-10 -410.17996 0 Loop time of 1.17796 on 1 procs for 977 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.171946803 -410.179961727 -410.179961727 Force two-norm initial, final = 1.13482 9.23842e-12 Force max component initial, final = 1.07853 7.65249e-12 Final line search alpha, max atom move = 1 7.65249e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.011 | 1.011 | 1.011 | 0.0 | 85.82 Neigh | 0.032504 | 0.032504 | 0.032504 | 0.0 | 2.76 Comm | 0.032085 | 0.032085 | 0.032085 | 0.0 | 2.72 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.001123 | 0.001123 | 0.001123 | 0.0 | 0.10 Other | | 0.1011 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 920841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920841 -410.28219 -410.28219 -359.87907 -3.9124021 87.099928 -1162.8247 -410.28219 0 920900 -410.28919 -410.28919 10.117601 24.383989 3.6702314 2.2985831 -410.28919 0 921000 -410.28937 -410.28937 -3.7960376 -4.6104488 -3.088623 -3.6890409 -410.28937 0 921100 -410.28938 -410.28938 -2.3304125 -1.5896499 -2.0377831 -3.3638046 -410.28938 0 921200 -410.28938 -410.28938 0.45441703 1.1218441 0.19601274 0.045394268 -410.28938 0 921300 -410.28938 -410.28938 -0.028796429 -0.067714632 0.027304673 -0.045979329 -410.28938 0 921400 -410.28938 -410.28938 -0.037617412 -0.027985168 -0.045668554 -0.039198512 -410.28938 0 921500 -410.28938 -410.28938 -0.0066777032 0.0073929501 -0.00060796027 -0.026818099 -410.28938 0 921600 -410.28938 -410.28938 -0.00011889983 -0.00010343603 -0.00011034124 -0.0001429222 -410.28938 0 921700 -410.28938 -410.28938 4.0591083e-08 -4.0385532e-08 6.8606849e-08 9.3551932e-08 -410.28938 0 921773 -410.28938 -410.28938 2.3331059e-09 6.4189717e-09 1.4454026e-09 -8.6505668e-10 -410.28938 0 Loop time of 1.38451 on 1 procs for 932 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.282194715 -410.2893779 -410.2893779 Force two-norm initial, final = 1.05317 6.24125e-12 Force max component initial, final = 0.995173 5.49088e-12 Final line search alpha, max atom move = 1 5.49088e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1607 | 1.1607 | 1.1607 | 0.0 | 83.84 Neigh | 0.074346 | 0.074346 | 0.074346 | 0.0 | 5.37 Comm | 0.031297 | 0.031297 | 0.031297 | 0.0 | 2.26 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.07 Other | | 0.117 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 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 : 921773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921773 -410.38265 -410.38265 -300.70088 -53.509315 152.99542 -1001.5887 -410.38265 0 921800 -410.38796 -410.38796 -11.641854 31.443726 -34.629456 -31.739832 -410.38796 0 921900 -410.38827 -410.38827 7.5031952 11.546518 2.5066776 8.4563902 -410.38827 0 922000 -410.38828 -410.38828 -2.2687011 2.1261448 -9.8661828 0.93393475 -410.38828 0 922100 -410.38828 -410.38828 -0.46848248 2.1568872 -1.7251977 -1.837137 -410.38828 0 922200 -410.38828 -410.38828 -0.050136846 -0.076647383 -0.058016674 -0.015746482 -410.38828 0 922300 -410.38828 -410.38828 -0.0037701754 -0.0055514905 0.00024528136 -0.0060043169 -410.38828 0 922400 -410.38828 -410.38828 -0.011707367 -0.0080972763 -0.015650495 -0.011374329 -410.38828 0 922411 -410.38828 -410.38828 0.0013653946 -0.0052913887 -0.0001746161 0.0095621886 -410.38828 0 Loop time of 0.949933 on 1 procs for 638 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.382653297 -410.388283954 -410.388283954 Force two-norm initial, final = 0.918599 9.815e-06 Force max component initial, final = 0.856929 8.18316e-06 Final line search alpha, max atom move = 1 8.18316e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74165 | 0.74165 | 0.74165 | 0.0 | 78.07 Neigh | 0.092475 | 0.092475 | 0.092475 | 0.0 | 9.73 Comm | 0.05153 | 0.05153 | 0.05153 | 0.0 | 5.42 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.07 Other | | 0.06345 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19746 ave 19746 max 19746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19746 Ave neighs/atom = 170.224 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 : 922411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922411 -410.46518 -410.46518 -230.29366 -123.33346 217.52562 -785.07315 -410.46518 0 922500 -410.46882 -410.46882 -36.205646 -37.618137 -37.505187 -33.493614 -410.46882 0 922600 -410.46884 -410.46884 2.8841439 4.7403882 3.7681309 0.1439127 -410.46884 0 922700 -410.46884 -410.46884 1.1633094 1.0371292 2.8805204 -0.42772152 -410.46884 0 922800 -410.46884 -410.46884 0.17458775 0.23376712 -1.2135799 1.503576 -410.46884 0 922876 -410.46884 -410.46884 -0.11806927 -0.13203935 -0.095712602 -0.12645586 -410.46884 0 Loop time of 0.816949 on 1 procs for 465 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.465180962 -410.468844424 -410.468844424 Force two-norm initial, final = 0.745735 0.000190725 Force max component initial, final = 0.671525 0.000112919 Final line search alpha, max atom move = 1 0.000112919 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69492 | 0.69492 | 0.69492 | 0.0 | 85.06 Neigh | 0.043332 | 0.043332 | 0.043332 | 0.0 | 5.30 Comm | 0.017214 | 0.017214 | 0.017214 | 0.0 | 2.11 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.06 Other | | 0.06089 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922876 -410.52326 -410.52326 -152.48675 -203.24285 274.41219 -528.62959 -410.52326 0 922900 -410.52492 -410.52492 -3.2665713 7.2956632 0.52727573 -17.622653 -410.52492 0 923000 -410.52505 -410.52505 -4.4040056 -6.9913814 -7.3740627 1.1534273 -410.52505 0 923100 -410.52505 -410.52505 -2.0235823 -3.4818722 -1.6721832 -0.91669153 -410.52505 0 923200 -410.52505 -410.52505 -1.2159293 -1.4380924 -0.36425634 -1.845439 -410.52505 0 923300 -410.52505 -410.52505 -0.013199951 -0.038645063 0.024010513 -0.024965303 -410.52505 0 923400 -410.52505 -410.52505 0.00024201334 -0.0019991819 0.0019173521 0.00080786976 -410.52505 0 923500 -410.52505 -410.52505 1.5103147e-06 1.8974854e-06 1.7657936e-06 8.6766514e-07 -410.52505 0 923600 -410.52505 -410.52505 -4.6429724e-07 -5.1064464e-07 -4.6309121e-07 -4.1915587e-07 -410.52505 0 923660 -410.52505 -410.52505 -1.5790768e-07 -1.361504e-07 -1.836341e-07 -1.5393853e-07 -410.52505 0 Loop time of 0.868307 on 1 procs for 784 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.523264298 -410.525051126 -410.525051126 Force two-norm initial, final = 0.564583 2.36225e-10 Force max component initial, final = 0.452092 1.56989e-10 Final line search alpha, max atom move = 1 1.56989e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72871 | 0.72871 | 0.72871 | 0.0 | 83.92 Neigh | 0.03783 | 0.03783 | 0.03783 | 0.0 | 4.36 Comm | 0.025485 | 0.025485 | 0.025485 | 0.0 | 2.94 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.09 Other | | 0.0753 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 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 : 923660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923660 -410.55369 -410.55369 -73.104751 -279.49156 319.13347 -258.95616 -410.55369 0 923700 -410.5542 -410.5542 -13.501787 -0.36360758 -20.673765 -19.467987 -410.5542 0 923800 -410.55422 -410.55422 -0.17730356 -0.49696036 -0.97930761 0.9443573 -410.55422 0 923900 -410.55422 -410.55422 0.029882381 -0.61918992 0.49639333 0.21244373 -410.55422 0 924000 -410.55422 -410.55422 -0.0087135009 0.022690849 0.083871514 -0.13270287 -410.55422 0 924100 -410.55422 -410.55422 -0.0035145474 -0.0022359147 -0.0058994288 -0.0024082988 -410.55422 0 924200 -410.55422 -410.55422 -1.7726301e-05 -1.2654529e-05 2.4387961e-05 -6.4912335e-05 -410.55422 0 924300 -410.55422 -410.55422 -5.4784827e-08 -9.5724536e-08 3.2320493e-08 -1.0095044e-07 -410.55422 0 924381 -410.55422 -410.55422 -3.5968464e-09 -1.0111574e-08 -4.1492417e-09 3.4702769e-09 -410.55422 0 Loop time of 0.728726 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 = -410.553685994 -410.554216575 -410.554216575 Force two-norm initial, final = 0.434352 1.05601e-11 Force max component initial, final = 0.272897 8.64789e-12 Final line search alpha, max atom move = 1 8.64789e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62815 | 0.62815 | 0.62815 | 0.0 | 86.20 Neigh | 0.016224 | 0.016224 | 0.016224 | 0.0 | 2.23 Comm | 0.020803 | 0.020803 | 0.020803 | 0.0 | 2.85 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.10 Other | | 0.06272 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924381 -410.55753 -410.55753 -2.4605321 -340.72737 347.30344 -13.957667 -410.55753 0 924400 -410.55763 -410.55763 -2.4737903 15.366201 -7.3403543 -15.447218 -410.55763 0 924500 -410.55764 -410.55764 -2.3983204 -3.1897964 -1.2403403 -2.7648245 -410.55764 0 924600 -410.55764 -410.55764 -0.038155565 0.057956294 -0.061800559 -0.11062243 -410.55764 0 924700 -410.55764 -410.55764 -0.0052155814 -0.0074066872 0.0012436476 -0.0094837044 -410.55764 0 924800 -410.55764 -410.55764 5.0710488e-05 6.2748457e-05 5.5650554e-05 3.3732451e-05 -410.55764 0 924894 -410.55764 -410.55764 1.1395125e-07 1.3442161e-08 2.2046143e-07 1.0795015e-07 -410.55764 0 Loop time of 0.588617 on 1 procs for 513 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.557526412 -410.557635708 -410.557635708 Force two-norm initial, final = 0.416738 2.10942e-10 Force max component initial, final = 0.296969 1.88454e-10 Final line search alpha, max atom move = 1 1.88454e-10 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48452 | 0.48452 | 0.48452 | 0.0 | 82.32 Neigh | 0.0029032 | 0.0029032 | 0.0029032 | 0.0 | 0.49 Comm | 0.015291 | 0.015291 | 0.015291 | 0.0 | 2.60 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.08 Other | | 0.08531 | | | 14.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 924894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924894 -410.53961 -410.53961 50.225572 -379.23052 355.25787 174.64937 -410.53961 0 924900 -410.53985 -410.53985 55.853679 41.401681 64.675115 61.484241 -410.53985 0 925000 -410.53989 -410.53989 2.5370177 1.7838551 1.9161515 3.9110467 -410.53989 0 925100 -410.53989 -410.53989 0.51891768 0.22193694 -0.035481865 1.370298 -410.53989 0 925200 -410.53989 -410.53989 0.52348437 1.1015564 -0.22170544 0.69060219 -410.53989 0 925300 -410.53989 -410.53989 -0.047149003 -0.086313997 -0.049330474 -0.0058025388 -410.53989 0 925400 -410.53989 -410.53989 -0.0047706299 -0.012309923 -0.016464135 0.014462169 -410.53989 0 925500 -410.53989 -410.53989 -0.0005302518 -0.00017134412 -0.0018652734 0.00044586215 -410.53989 0 925600 -410.53989 -410.53989 0.0017702978 0.0017937371 0.0017832255 0.0017339308 -410.53989 0 925700 -410.53989 -410.53989 -3.2069109e-07 -5.8924239e-08 -8.9602875e-07 -7.1202788e-09 -410.53989 0 925701 -410.53989 -410.53989 1.1382239e-08 8.465466e-08 4.1408339e-08 -9.1916281e-08 -410.53989 0 Loop time of 0.85297 on 1 procs for 807 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.539607623 -410.539894627 -410.539894627 Force two-norm initial, final = 0.472348 2.10369e-10 Force max component initial, final = 0.324269 7.85906e-11 Final line search alpha, max atom move = 1 7.85906e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74643 | 0.74643 | 0.74643 | 0.0 | 87.51 Neigh | 0.003989 | 0.003989 | 0.003989 | 0.0 | 0.47 Comm | 0.034142 | 0.034142 | 0.034142 | 0.0 | 4.00 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.09 Other | | 0.06745 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 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 : 925701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925701 -410.50671 -410.50671 84.450675 -387.51925 342.54898 298.32229 -410.50671 0 925800 -410.50735 -410.50735 -0.54644317 -1.0787989 0.44655547 -1.0070861 -410.50735 0 925900 -410.50735 -410.50735 0.014584467 0.00056313247 0.013006272 0.030183996 -410.50735 0 926000 -410.50735 -410.50735 -0.00076527372 -0.00042468612 -0.00074646007 -0.001124675 -410.50735 0 926100 -410.50735 -410.50735 2.5819212e-06 3.9441887e-06 1.9134102e-06 1.8881646e-06 -410.50735 0 926114 -410.50735 -410.50735 6.7131641e-08 3.7237218e-06 -3.8869236e-06 3.6459668e-07 -410.50735 0 Loop time of 0.49658 on 1 procs for 413 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.506705749 -410.507347956 -410.507347956 Force two-norm initial, final = 0.520324 5.19024e-09 Force max component initial, final = 0.331368 3.32309e-09 Final line search alpha, max atom move = 1 3.32309e-09 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42461 | 0.42461 | 0.42461 | 0.0 | 85.51 Neigh | 0.013227 | 0.013227 | 0.013227 | 0.0 | 2.66 Comm | 0.012166 | 0.012166 | 0.012166 | 0.0 | 2.45 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.08 Other | | 0.0461 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 926114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926114 -410.46586 -410.46586 108.21687 -355.48735 312.11502 368.02295 -410.46586 0 926200 -410.46675 -410.46675 -0.091363417 2.1148932 -2.1400192 -0.24896418 -410.46675 0 926300 -410.46675 -410.46675 0.45132076 0.7296081 -0.1622942 0.78664838 -410.46675 0 926400 -410.46675 -410.46675 0.66451275 1.1349561 -0.36650137 1.2250835 -410.46675 0 926500 -410.46675 -410.46675 -0.019661836 0.0085928189 -0.037566856 -0.03001147 -410.46675 0 926600 -410.46675 -410.46675 -5.5830549e-05 -0.00089480695 0.0016188065 -0.00089149118 -410.46675 0 926700 -410.46675 -410.46675 -4.2586322e-06 -2.7641054e-06 -5.8854112e-06 -4.12638e-06 -410.46675 0 926798 -410.46675 -410.46675 -4.6923411e-09 -1.8396473e-08 4.0860578e-09 2.3339224e-10 -410.46675 0 Loop time of 0.76064 on 1 procs for 684 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.465862288 -410.466752559 -410.466752559 Force two-norm initial, final = 0.527032 1.95654e-11 Force max component initial, final = 0.314715 1.57377e-11 Final line search alpha, max atom move = 1 1.57377e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65967 | 0.65967 | 0.65967 | 0.0 | 86.73 Neigh | 0.018277 | 0.018277 | 0.018277 | 0.0 | 2.40 Comm | 0.020366 | 0.020366 | 0.020366 | 0.0 | 2.68 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.09 Other | | 0.06149 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19754 ave 19754 max 19754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19754 Ave neighs/atom = 170.293 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 : 926798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926798 -410.42336 -410.42336 132.90502 -268.21287 269.35638 397.57156 -410.42336 0 926800 -410.42347 -410.42347 11.594512 64.137933 29.376484 -58.73088 -410.42347 0 926900 -410.42431 -410.42431 -0.06729813 0.21828081 -0.31000604 -0.11016916 -410.42431 0 927000 -410.42431 -410.42431 0.004435273 -0.3156947 -0.071745762 0.40074628 -410.42431 0 927100 -410.42431 -410.42431 0.0088306287 0.0043185051 0.01327173 0.0089016512 -410.42431 0 927200 -410.42431 -410.42431 -0.0023168098 -0.0012082603 -0.0023104687 -0.0034317004 -410.42431 0 927300 -410.42431 -410.42431 -1.0462276e-07 -6.9016813e-08 -1.5563515e-07 -8.9216325e-08 -410.42431 0 927400 -410.42431 -410.42431 1.3111262e-08 3.0860086e-08 1.5570034e-08 -7.0963349e-09 -410.42431 0 927419 -410.42431 -410.42431 -7.400919e-09 -1.1845408e-08 -1.6789782e-08 6.4324334e-09 -410.42431 0 Loop time of 0.644387 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 = -410.423358797 -410.424305931 -410.424305931 Force two-norm initial, final = 0.487557 1.94266e-11 Force max component initial, final = 0.34001 1.43583e-11 Final line search alpha, max atom move = 1 1.43583e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54689 | 0.54689 | 0.54689 | 0.0 | 84.87 Neigh | 0.022212 | 0.022212 | 0.022212 | 0.0 | 3.45 Comm | 0.018821 | 0.018821 | 0.018821 | 0.0 | 2.92 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.10 Other | | 0.05569 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927419 -410.38414 -410.38414 159.65059 -133.1697 219.48196 392.63951 -410.38414 0 927500 -410.38497 -410.38497 0.042221392 -0.2482258 -0.53790163 0.9127916 -410.38497 0 927600 -410.38498 -410.38498 0.59923024 0.46200035 0.4029616 0.93272878 -410.38498 0 927700 -410.38498 -410.38498 -0.0041096792 0.023154098 0.020414503 -0.055897639 -410.38498 0 927800 -410.38498 -410.38498 -0.00015645178 0.0092018985 -0.0095431371 -0.00012811676 -410.38498 0 927900 -410.38498 -410.38498 -5.3366851e-07 -9.6776186e-07 2.341844e-08 -6.566621e-07 -410.38498 0 927992 -410.38498 -410.38498 2.9087957e-09 -3.3489135e-09 -4.8846937e-09 1.6959994e-08 -410.38498 0 Loop time of 0.601263 on 1 procs for 573 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.38414034 -410.384977398 -410.384977398 Force two-norm initial, final = 0.418859 1.71383e-11 Force max component initial, final = 0.335824 1.45051e-11 Final line search alpha, max atom move = 1 1.45051e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51315 | 0.51315 | 0.51315 | 0.0 | 85.34 Neigh | 0.017461 | 0.017461 | 0.017461 | 0.0 | 2.90 Comm | 0.017461 | 0.017461 | 0.017461 | 0.0 | 2.90 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.10 Other | | 0.05251 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 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 : 927992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927992 -410.35182 -410.35182 172.75026 2.5990874 164.56346 351.08823 -410.35182 0 928000 -410.35228 -410.35228 144.71784 70.104212 258.80165 105.24767 -410.35228 0 928100 -410.35243 -410.35243 1.9959195 1.6023607 2.7576489 1.627749 -410.35243 0 928200 -410.35243 -410.35243 0.080980748 0.061562577 0.089764352 0.091615315 -410.35243 0 928300 -410.35243 -410.35243 0.41701378 0.75282455 0.36799096 0.13022584 -410.35243 0 928400 -410.35243 -410.35243 -8.7498295e-05 0.0011555503 0.00082619003 -0.0022442352 -410.35243 0 928500 -410.35243 -410.35243 -1.871299e-06 -2.2099799e-06 -9.2029392e-07 -2.4836231e-06 -410.35243 0 928600 -410.35243 -410.35243 -7.7886345e-08 -7.7179898e-08 -7.4259831e-08 -8.2219305e-08 -410.35243 0 928601 -410.35243 -410.35243 1.6026002e-08 2.9245434e-09 2.1628042e-08 2.3525419e-08 -410.35243 0 Loop time of 0.640391 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 = -410.351822411 -410.35243113 -410.35243113 Force two-norm initial, final = 0.34666 5.98747e-11 Force max component initial, final = 0.300321 2.01234e-11 Final line search alpha, max atom move = 1 2.01234e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54088 | 0.54088 | 0.54088 | 0.0 | 84.46 Neigh | 0.024105 | 0.024105 | 0.024105 | 0.0 | 3.76 Comm | 0.01896 | 0.01896 | 0.01896 | 0.0 | 2.96 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.09 Other | | 0.05571 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928601 -410.32909 -410.32909 150.08093 77.81165 103.59102 268.84013 -410.32909 0 928700 -410.32941 -410.32941 -7.8982876 -7.25854 -5.3418819 -11.094441 -410.32941 0 928800 -410.32941 -410.32941 0.0097518106 -0.049496312 0.028101637 0.050650107 -410.32941 0 928900 -410.32941 -410.32941 0.022288832 0.024278714 0.023754437 0.018833344 -410.32941 0 928912 -410.32941 -410.32941 0.031692322 -0.018234843 0.12672335 -0.01341154 -410.32941 0 Loop time of 0.34381 on 1 procs for 311 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.329088661 -410.329409487 -410.329409487 Force two-norm initial, final = 0.26486 0.000111672 Force max component initial, final = 0.229996 0.000108428 Final line search alpha, max atom move = 1 0.000108428 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28502 | 0.28502 | 0.28502 | 0.0 | 82.90 Neigh | 0.01791 | 0.01791 | 0.01791 | 0.0 | 5.21 Comm | 0.010401 | 0.010401 | 0.010401 | 0.0 | 3.03 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.09 Other | | 0.03009 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928912 -410.31781 -410.31781 83.3412 63.982758 35.771425 150.26942 -410.31781 0 929000 -410.31788 -410.31788 1.4015439 2.4735729 2.2589758 -0.52791715 -410.31788 0 929100 -410.31789 -410.31789 1.5187668 1.5393019 0.69368479 2.3233137 -410.31789 0 929200 -410.31789 -410.31789 0.84982484 0.19153463 0.63938318 1.7185567 -410.31789 0 929300 -410.31789 -410.31789 0.1152143 -0.038189128 0.27550702 0.10832502 -410.31789 0 929400 -410.31789 -410.31789 -0.049348258 -0.040602619 -0.039948321 -0.067493833 -410.31789 0 929500 -410.31789 -410.31789 -0.024885318 -0.032163567 -0.014523063 -0.027969323 -410.31789 0 929600 -410.31789 -410.31789 -0.0043116257 -0.0083637926 -0.00049418843 -0.0040768962 -410.31789 0 929700 -410.31789 -410.31789 3.6335333e-07 3.5681552e-07 4.6250539e-07 2.7073907e-07 -410.31789 0 929800 -410.31789 -410.31789 7.6575667e-08 -1.2957408e-08 -2.71279e-08 2.6981231e-07 -410.31789 0 929900 -410.31789 -410.31789 4.4823132e-09 8.0592264e-08 -4.9700494e-08 -1.744483e-08 -410.31789 0 929902 -410.31789 -410.31789 -1.2272417e-08 -2.0266518e-08 -9.0052788e-09 -7.5454542e-09 -410.31789 0 Loop time of 1.0518 on 1 procs for 990 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 = -410.317805454 -410.317885803 -410.317885803 Force two-norm initial, final = 0.146574 2.78146e-11 Force max component initial, final = 0.128572 1.73407e-11 Final line search alpha, max atom move = 1 1.73407e-11 Iterations, force evaluations = 990 1979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92212 | 0.92212 | 0.92212 | 0.0 | 87.67 Neigh | 0.00893 | 0.00893 | 0.00893 | 0.0 | 0.85 Comm | 0.028796 | 0.028796 | 0.028796 | 0.0 | 2.74 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.09 Other | | 0.09075 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 929902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929902 -410.31849 -410.31849 -8.7212082 -1.7214452 -35.424714 10.982534 -410.31849 0 930000 -410.3185 -410.3185 0.025743184 0.0040216244 -0.29392691 0.36713484 -410.3185 0 930100 -410.3185 -410.3185 -0.028409113 -0.11610377 -0.22650976 0.25738618 -410.3185 0 930200 -410.3185 -410.3185 -0.00098907818 -0.038931023 -0.0020841919 0.038047981 -410.3185 0 930300 -410.3185 -410.3185 -0.00019131676 -0.001250586 -0.00075737036 0.0014340061 -410.3185 0 930400 -410.3185 -410.3185 1.7505621e-07 1.6406487e-06 -1.6816271e-06 5.6614709e-07 -410.3185 0 930500 -410.3185 -410.3185 -2.3834388e-08 4.9831464e-09 -6.7374915e-08 -9.1113941e-09 -410.3185 0 930600 -410.3185 -410.3185 9.1372321e-09 -1.1270966e-08 2.3443631e-08 1.5239032e-08 -410.3185 0 930624 -410.3185 -410.3185 -4.1887591e-09 -6.3889609e-09 -2.2119349e-09 -3.9653814e-09 -410.3185 0 Loop time of 1.07802 on 1 procs for 722 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.318485344 -410.318503917 -410.318503917 Force two-norm initial, final = 0.0378096 7.44804e-12 Force max component initial, final = 0.0303116 5.46675e-12 Final line search alpha, max atom move = 1 5.46675e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95444 | 0.95444 | 0.95444 | 0.0 | 88.54 Neigh | 0.0051332 | 0.0051332 | 0.0051332 | 0.0 | 0.48 Comm | 0.020551 | 0.020551 | 0.020551 | 0.0 | 1.91 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.07 Other | | 0.09704 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 930624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930624 -410.33006 -410.33006 -91.125971 -40.794078 -102.24455 -130.33928 -410.33006 0 930700 -410.33023 -410.33023 1.7220352 2.067647 2.2793186 0.81914004 -410.33023 0 930800 -410.33023 -410.33023 0.86383879 0.13573349 0.35296321 2.1028197 -410.33023 0 930900 -410.33023 -410.33023 0.24690521 0.0301358 0.52417071 0.18640913 -410.33023 0 931000 -410.33023 -410.33023 -0.011928516 -0.34890056 0.2672317 0.045883313 -410.33023 0 931100 -410.33023 -410.33023 -4.7539065e-06 0.00022390083 -0.00012866703 -0.00010949552 -410.33023 0 931200 -410.33023 -410.33023 1.9562887e-05 1.1222542e-05 2.0811444e-05 2.6654673e-05 -410.33023 0 931290 -410.33023 -410.33023 1.4199325e-08 -3.0188181e-08 2.3050574e-09 7.0481099e-08 -410.33023 0 Loop time of 0.823403 on 1 procs for 666 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.330055636 -410.330228978 -410.330228978 Force two-norm initial, final = 0.157095 8.50373e-11 Force max component initial, final = 0.111525 6.03058e-11 Final line search alpha, max atom move = 1 6.03058e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72798 | 0.72798 | 0.72798 | 0.0 | 88.41 Neigh | 0.0057347 | 0.0057347 | 0.0057347 | 0.0 | 0.70 Comm | 0.030944 | 0.030944 | 0.030944 | 0.0 | 3.76 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.08 Other | | 0.05795 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931290 -410.35069 -410.35069 -142.79695 -4.6580267 -161.43785 -262.29497 -410.35069 0 931300 -410.35109 -410.35109 -27.221667 -50.928963 -16.513599 -14.222439 -410.35109 0 931400 -410.35116 -410.35116 -1.3427782 -0.87459375 -3.259005 0.10526423 -410.35116 0 931500 -410.35116 -410.35116 -0.99712726 -1.5060637 -0.15861657 -1.3267015 -410.35116 0 931600 -410.35116 -410.35116 -0.66090421 -0.18086232 -1.0046242 -0.79722616 -410.35116 0 931700 -410.35116 -410.35116 -0.047347214 -0.05077334 -0.011430285 -0.079838016 -410.35116 0 931800 -410.35116 -410.35116 -0.0019759396 -0.011899348 0.018586667 -0.012615138 -410.35116 0 931900 -410.35116 -410.35116 -9.0294309e-05 -0.00014979462 -1.8127537e-05 -0.00010296077 -410.35116 0 932000 -410.35116 -410.35116 -2.508771e-07 -7.5830012e-06 1.4104306e-07 6.6893269e-06 -410.35116 0 932100 -410.35116 -410.35116 -4.6318593e-08 1.140649e-08 -2.1112828e-08 -1.2924944e-07 -410.35116 0 932124 -410.35116 -410.35116 -4.3420272e-09 -6.3340381e-09 -5.1658013e-09 -1.5262422e-09 -410.35116 0 Loop time of 1.5007 on 1 procs for 834 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.350685326 -410.351159395 -410.351159395 Force two-norm initial, final = 0.278533 9.37621e-12 Force max component initial, final = 0.224418 5.41861e-12 Final line search alpha, max atom move = 1 5.41861e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2779 | 1.2779 | 1.2779 | 0.0 | 85.15 Neigh | 0.029837 | 0.029837 | 0.029837 | 0.0 | 1.99 Comm | 0.041082 | 0.041082 | 0.041082 | 0.0 | 2.74 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.06 Other | | 0.1508 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932124 -410.37856 -410.37856 -168.7153 87.48723 -215.2093 -378.42382 -410.37856 0 932200 -410.37937 -410.37937 -15.886942 -27.893543 -16.764305 -3.0029785 -410.37937 0 932300 -410.37939 -410.37939 1.6869163 2.5279922 1.9483774 0.58437947 -410.37939 0 932400 -410.37939 -410.37939 -2.7605867 -3.3818852 -3.0100809 -1.8897942 -410.37939 0 932500 -410.37939 -410.37939 0.076729732 -2.7579029 1.877364 1.1107282 -410.37939 0 932600 -410.37939 -410.37939 0.0081094487 -0.022093097 0.0069084295 0.039513013 -410.37939 0 932700 -410.37939 -410.37939 -0.00021726579 8.952586e-05 -0.0010453359 0.00030401267 -410.37939 0 932800 -410.37939 -410.37939 -2.3000155e-05 2.232035e-05 -4.6567299e-05 -4.4753516e-05 -410.37939 0 932900 -410.37939 -410.37939 -4.4125016e-09 -4.0986964e-09 -1.351798e-08 4.3791718e-09 -410.37939 0 932961 -410.37939 -410.37939 5.9365733e-10 -7.9205679e-09 6.5260354e-09 3.1755045e-09 -410.37939 0 Loop time of 0.987694 on 1 procs for 837 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.378555914 -410.379391291 -410.379391291 Force two-norm initial, final = 0.396414 1.3897e-11 Force max component initial, final = 0.32374 6.77438e-12 Final line search alpha, max atom move = 1 6.77438e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82997 | 0.82997 | 0.82997 | 0.0 | 84.03 Neigh | 0.039971 | 0.039971 | 0.039971 | 0.0 | 4.05 Comm | 0.041248 | 0.041248 | 0.041248 | 0.0 | 4.18 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.08 Other | | 0.07552 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 53 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 : 932961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932961 -410.41153 -410.41153 -179.33361 188.49376 -265.51469 -460.9799 -410.41153 0 933000 -410.41257 -410.41257 -33.834619 -65.797889 -33.189997 -2.5159718 -410.41257 0 933100 -410.41267 -410.41267 -2.0868055 7.8421615 -13.481592 -0.62098584 -410.41267 0 933200 -410.41267 -410.41267 0.91998465 0.71710958 1.2149627 0.82788165 -410.41267 0 933300 -410.41267 -410.41267 0.026884925 0.0098139988 0.027393046 0.043447729 -410.41267 0 933400 -410.41267 -410.41267 -9.1189322e-05 -0.0032860188 0.0015706152 0.0014418356 -410.41267 0 933459 -410.41267 -410.41267 1.475567e-05 7.7824962e-06 2.9863726e-05 6.6207888e-06 -410.41267 0 Loop time of 0.946501 on 1 procs for 498 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.411533836 -410.412674937 -410.412674937 Force two-norm initial, final = 0.499062 2.70486e-08 Force max component initial, final = 0.394312 2.55435e-08 Final line search alpha, max atom move = 1 2.55435e-08 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.714 | 0.714 | 0.714 | 0.0 | 75.44 Neigh | 0.047487 | 0.047487 | 0.047487 | 0.0 | 5.02 Comm | 0.046764 | 0.046764 | 0.046764 | 0.0 | 4.94 Output | 0.016245 | 0.016245 | 0.016245 | 0.0 | 1.72 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.06 Other | | 0.1215 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 933459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933459 -410.44609 -410.44609 -174.23283 267.62805 -310.39688 -479.92967 -410.44609 0 933500 -410.44725 -410.44725 -24.724409 -50.112742 -1.2681015 -22.792384 -410.44725 0 933600 -410.44729 -410.44729 8.2082752 3.2324099 11.993519 9.3988971 -410.44729 0 933700 -410.4473 -410.4473 0.37465782 0.15063399 1.0034181 -0.030078644 -410.4473 0 933800 -410.4473 -410.4473 -0.1184445 -0.20796716 0.14573651 -0.29310285 -410.4473 0 933900 -410.4473 -410.4473 0.00015726071 0.00014518793 -0.0012119707 0.0015385649 -410.4473 0 934000 -410.4473 -410.4473 5.9568523e-06 7.2315584e-06 -4.2916039e-06 1.4930602e-05 -410.4473 0 934100 -410.4473 -410.4473 1.4488092e-08 6.7479936e-08 -8.558733e-09 -1.5456926e-08 -410.4473 0 934107 -410.4473 -410.4473 -2.0834592e-08 -2.9135706e-08 -1.4736555e-08 -1.8631514e-08 -410.4473 0 Loop time of 0.71318 on 1 procs for 648 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.446092296 -410.447300889 -410.447300889 Force two-norm initial, final = 0.554299 3.40111e-11 Force max component initial, final = 0.410458 2.49077e-11 Final line search alpha, max atom move = 1 2.49077e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57957 | 0.57957 | 0.57957 | 0.0 | 81.27 Neigh | 0.041978 | 0.041978 | 0.041978 | 0.0 | 5.89 Comm | 0.020951 | 0.020951 | 0.020951 | 0.0 | 2.94 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.08 Other | | 0.06995 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 934107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934107 -410.47651 -410.47651 -143.20798 322.78523 -344.32913 -408.08005 -410.47651 0 934200 -410.47741 -410.47741 22.095446 25.801708 33.37955 7.1050792 -410.47741 0 934300 -410.47742 -410.47742 -0.61616257 -1.0703053 -2.3303068 1.5521245 -410.47742 0 934400 -410.47742 -410.47742 0.42480563 0.15975987 0.52175431 0.59290271 -410.47742 0 934500 -410.47742 -410.47742 0.0017037599 0.005921571 0.0025996881 -0.0034099794 -410.47742 0 934581 -410.47742 -410.47742 -4.0156806e-06 0.00011429104 5.1231203e-05 -0.00017756929 -410.47742 0 Loop time of 0.465592 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 = -410.476508337 -410.477420847 -410.477420847 Force two-norm initial, final = 0.544095 1.87216e-07 Force max component initial, final = 0.348956 1.51858e-07 Final line search alpha, max atom move = 1 1.51858e-07 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38827 | 0.38827 | 0.38827 | 0.0 | 83.39 Neigh | 0.023136 | 0.023136 | 0.023136 | 0.0 | 4.97 Comm | 0.014226 | 0.014226 | 0.014226 | 0.0 | 3.06 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.01 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.09 Other | | 0.03945 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 934581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934581 -410.49521 -410.49521 -79.250168 358.70497 -361.23189 -235.22359 -410.49521 0 934600 -410.49556 -410.49556 -32.422485 8.5838537 -70.062109 -35.7892 -410.49556 0 934700 -410.4956 -410.4956 -0.040046141 0.65142237 -0.04893519 -0.7226256 -410.4956 0 934800 -410.49561 -410.49561 0.57372136 -0.79387937 0.82267509 1.6923684 -410.49561 0 934900 -410.49561 -410.49561 0.1442216 0.275362 -0.072516396 0.2298192 -410.49561 0 935000 -410.49561 -410.49561 0.0002727635 0.0019365454 -0.0016379694 0.00051971455 -410.49561 0 935100 -410.49561 -410.49561 -3.6987076e-07 -3.6004145e-05 -2.0893503e-05 5.5788035e-05 -410.49561 0 935200 -410.49561 -410.49561 2.6607596e-08 1.5376929e-07 -1.2173279e-07 4.7786291e-08 -410.49561 0 935300 -410.49561 -410.49561 1.8506749e-09 7.5265005e-09 -3.3967307e-08 3.1992832e-08 -410.49561 0 935326 -410.49561 -410.49561 -2.5265253e-09 -3.2538373e-10 -3.0708998e-09 -4.1832924e-09 -410.49561 0 Loop time of 0.822081 on 1 procs for 745 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.49520842 -410.49560575 -410.49560575 Force two-norm initial, final = 0.483816 7.89431e-12 Force max component initial, final = 0.308857 3.57699e-12 Final line search alpha, max atom move = 1 3.57699e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70164 | 0.70164 | 0.70164 | 0.0 | 85.35 Neigh | 0.012903 | 0.012903 | 0.012903 | 0.0 | 1.57 Comm | 0.032752 | 0.032752 | 0.032752 | 0.0 | 3.98 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.09 Other | | 0.07392 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935326 -410.49437 -410.49437 13.578313 368.31081 -356.67314 29.097268 -410.49437 0 935400 -410.49451 -410.49451 2.2948303 4.5891986 1.0618097 1.2334826 -410.49451 0 935500 -410.49451 -410.49451 1.0736122 0.61483808 3.0685093 -0.46251082 -410.49451 0 935600 -410.49451 -410.49451 0.2814099 0.85122816 -0.2614866 0.25448814 -410.49451 0 935700 -410.49451 -410.49451 1.0217715 0.13223557 1.8327745 1.1003046 -410.49451 0 935800 -410.49451 -410.49451 -0.099037173 0.16541301 -0.20645449 -0.25607004 -410.49451 0 935900 -410.49451 -410.49451 0.0031188373 -0.055212309 0.021775921 0.0427929 -410.49451 0 936000 -410.49451 -410.49451 0.017669483 0.031490017 0.020813611 0.00070481916 -410.49451 0 936015 -410.49451 -410.49451 0.023905176 -0.01579643 0.019095067 0.068416892 -410.49451 0 Loop time of 0.807119 on 1 procs for 689 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.494371672 -410.494510642 -410.494510642 Force two-norm initial, final = 0.439705 6.47337e-05 Force max component initial, final = 0.314888 5.84929e-05 Final line search alpha, max atom move = 1 5.84929e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70469 | 0.70469 | 0.70469 | 0.0 | 87.31 Neigh | 0.0080035 | 0.0080035 | 0.0080035 | 0.0 | 0.99 Comm | 0.018984 | 0.018984 | 0.018984 | 0.0 | 2.35 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.08 Other | | 0.07468 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 936015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936015 -410.4684 -410.4684 124.44428 345.37147 -329.05609 357.01746 -410.4684 0 936100 -410.46911 -410.46911 1.5876121 -0.89738083 3.1266384 2.5335786 -410.46911 0 936200 -410.46912 -410.46912 0.25465409 0.6006422 -0.058128077 0.22144816 -410.46912 0 936300 -410.46912 -410.46912 0.071326255 0.13346228 0.31863997 -0.23812349 -410.46912 0 936400 -410.46912 -410.46912 0.24915369 0.21379227 0.41426975 0.11939905 -410.46912 0 936500 -410.46912 -410.46912 0.0043421479 0.036787208 0.012625389 -0.036386153 -410.46912 0 936600 -410.46912 -410.46912 0.001677796 0.00050584057 0.0023114127 0.0022161347 -410.46912 0 936700 -410.46912 -410.46912 0.0001254992 -6.8733154e-05 0.0010004059 -0.00055517511 -410.46912 0 936800 -410.46912 -410.46912 1.7847508e-07 2.1895783e-07 1.250245e-07 1.9144291e-07 -410.46912 0 936829 -410.46912 -410.46912 -9.1790762e-08 -4.1794317e-08 -1.3020562e-07 -1.0337235e-07 -410.46912 0 Loop time of 0.941355 on 1 procs for 814 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.468395002 -410.469122365 -410.469122365 Force two-norm initial, final = 0.518588 1.47139e-10 Force max component initial, final = 0.305236 1.11366e-10 Final line search alpha, max atom move = 1 1.11366e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80965 | 0.80965 | 0.80965 | 0.0 | 86.01 Neigh | 0.021503 | 0.021503 | 0.021503 | 0.0 | 2.28 Comm | 0.02329 | 0.02329 | 0.02329 | 0.0 | 2.47 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.08 Other | | 0.08598 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936829 -410.41617 -410.41617 235.47308 289.71284 -281.45062 698.15701 -410.41617 0 936900 -410.41855 -410.41855 -25.176532 -33.55706 -33.712176 -8.2603594 -410.41855 0 937000 -410.41857 -410.41857 -1.7145287 -1.152378 -1.8364934 -2.1547145 -410.41857 0 937100 -410.41857 -410.41857 -1.1399067 -0.92284848 -2.6634212 0.16654963 -410.41857 0 937200 -410.41857 -410.41857 0.54551398 0.63088712 0.2440341 0.76162071 -410.41857 0 937300 -410.41857 -410.41857 -0.03795389 0.56814018 -0.091320615 -0.59068123 -410.41857 0 937400 -410.41857 -410.41857 -0.010042433 -0.47602638 -0.11074467 0.55664375 -410.41857 0 937500 -410.41857 -410.41857 -0.12005776 -0.089348626 -0.1260052 -0.14481944 -410.41857 0 937600 -410.41857 -410.41857 -0.0014408217 -0.073221557 0.042570311 0.026328781 -410.41857 0 937700 -410.41857 -410.41857 -3.5660901e-06 3.9310256e-05 -2.1535073e-05 -2.8473453e-05 -410.41857 0 937738 -410.41857 -410.41857 -5.3507165e-07 1.8999611e-06 -1.9400474e-05 1.5895298e-05 -410.41857 0 Loop time of 0.915656 on 1 procs for 909 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 = -410.416173664 -410.418569695 -410.418569695 Force two-norm initial, final = 0.715074 4.38945e-08 Force max component initial, final = 0.596957 1.6596e-08 Final line search alpha, max atom move = 1 1.6596e-08 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7739 | 0.7739 | 0.7739 | 0.0 | 84.52 Neigh | 0.02251 | 0.02251 | 0.02251 | 0.0 | 2.46 Comm | 0.025666 | 0.025666 | 0.025666 | 0.0 | 2.80 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.09 Other | | 0.09257 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937738 -410.34151 -410.34151 324.62985 206.95766 -220.5699 987.50177 -410.34151 0 937800 -410.34592 -410.34592 -52.160713 -72.64584 -58.042888 -25.793411 -410.34592 0 937900 -410.34614 -410.34614 2.0748718 2.7999276 0.9502213 2.4744665 -410.34614 0 938000 -410.34614 -410.34614 1.3073162 0.40329874 1.9249087 1.5937412 -410.34614 0 938100 -410.34615 -410.34615 -0.33737691 -0.34780872 -0.34156161 -0.3227604 -410.34615 0 938200 -410.34615 -410.34615 -0.0035619556 -0.014172092 -8.0767139e-05 0.0035669924 -410.34615 0 938300 -410.34615 -410.34615 -0.0019680534 -0.00090618695 -0.0035978969 -0.0014000764 -410.34615 0 938400 -410.34615 -410.34615 -5.3142447e-06 -1.3302724e-06 7.4619956e-05 -8.9232418e-05 -410.34615 0 938500 -410.34615 -410.34615 -9.7282587e-07 -1.6898616e-07 1.7063912e-06 -4.4558826e-06 -410.34615 0 938530 -410.34615 -410.34615 -4.3345135e-09 -5.2493489e-09 -7.1601323e-09 -5.9405932e-10 -410.34615 0 Loop time of 0.760951 on 1 procs for 792 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 = -410.34150773 -410.346145667 -410.346145667 Force two-norm initial, final = 0.924303 9.52765e-12 Force max component initial, final = 0.844524 6.12627e-12 Final line search alpha, max atom move = 1 6.12627e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6416 | 0.6416 | 0.6416 | 0.0 | 84.32 Neigh | 0.030571 | 0.030571 | 0.030571 | 0.0 | 4.02 Comm | 0.022803 | 0.022803 | 0.022803 | 0.0 | 3.00 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.10 Other | | 0.06511 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 938530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938530 -410.25092 -410.25092 377.0451 108.26747 -155.80606 1178.6739 -410.25092 0 938600 -410.2574 -410.2574 -3.3019679 -2.067859 3.0102818 -10.848327 -410.2574 0 938700 -410.25748 -410.25748 0.4504853 -7.1673611 0.9711881 7.5476289 -410.25748 0 938800 -410.25748 -410.25748 0.10952017 0.075428968 0.1356342 0.11749735 -410.25748 0 938900 -410.25748 -410.25748 0.029830483 -0.099567348 0.14856666 0.040492132 -410.25748 0 939000 -410.25748 -410.25748 0.0007952567 0.00070197596 0.0024547298 -0.00077093564 -410.25748 0 939074 -410.25748 -410.25748 4.7165439e-07 7.3180963e-06 1.190006e-05 -1.7803193e-05 -410.25748 0 Loop time of 0.546676 on 1 procs for 544 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.250924082 -410.257482673 -410.257482673 Force two-norm initial, final = 1.07471 1.95228e-08 Force max component initial, final = 1.00828 1.52257e-08 Final line search alpha, max atom move = 1 1.52257e-08 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45058 | 0.45058 | 0.45058 | 0.0 | 82.42 Neigh | 0.031512 | 0.031512 | 0.031512 | 0.0 | 5.76 Comm | 0.017048 | 0.017048 | 0.017048 | 0.0 | 3.12 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.09 Other | | 0.04692 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 939074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939074 -410.15106 -410.15106 401.36598 15.990264 -93.637205 1281.7449 -410.15106 0 939100 -410.15814 -410.15814 -22.133428 -38.661868 43.52595 -71.264367 -410.15814 0 939200 -410.15878 -410.15878 4.8304173 12.389585 1.2942484 0.80741851 -410.15878 0 939300 -410.15878 -410.15878 2.381669 0.42724519 2.3320841 4.3856777 -410.15878 0 939400 -410.15878 -410.15878 0.38639066 0.83824684 0.30310139 0.017823747 -410.15878 0 939500 -410.15878 -410.15878 0.1276047 0.052739744 0.15060632 0.17946802 -410.15878 0 939600 -410.15878 -410.15878 0.028494193 0.045769197 0.031664316 0.0080490639 -410.15878 0 939700 -410.15878 -410.15878 0.020304257 -0.027774116 0.045555969 0.043130918 -410.15878 0 939800 -410.15878 -410.15878 0.00041157042 0.0023092863 -0.0025850738 0.0015104987 -410.15878 0 939899 -410.15878 -410.15878 -2.5788173e-06 -1.8700049e-06 -3.448121e-06 -2.4183262e-06 -410.15878 0 Loop time of 0.827472 on 1 procs for 825 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 = -410.151056498 -410.158782153 -410.158782153 Force two-norm initial, final = 1.16117 3.96863e-09 Force max component initial, final = 1.09678 2.9516e-09 Final line search alpha, max atom move = 1 2.9516e-09 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69928 | 0.69928 | 0.69928 | 0.0 | 84.51 Neigh | 0.031445 | 0.031445 | 0.031445 | 0.0 | 3.80 Comm | 0.024672 | 0.024672 | 0.024672 | 0.0 | 2.98 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.10 Other | | 0.07111 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 939899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939899 -410.0481 -410.0481 418.85778 -44.64728 -37.403593 1338.6242 -410.0481 0 939900 -410.04851 -410.04851 -433.62472 -552.28107 -531.18712 -217.40597 -410.04851 0 940000 -410.05632 -410.05632 -6.2137194 -12.09743 17.856781 -24.400509 -410.05632 0 940100 -410.05634 -410.05634 0.83593869 2.4014724 0.12252066 -0.016177015 -410.05634 0 940200 -410.05634 -410.05634 0.38970535 -0.06862124 0.67256282 0.56517448 -410.05634 0 940300 -410.05634 -410.05634 0.52329263 0.50730271 0.68256542 0.38000976 -410.05634 0 940400 -410.05634 -410.05634 0.24008605 -0.042461447 0.35226047 0.41045912 -410.05634 0 940500 -410.05634 -410.05634 0.024928494 0.0097954107 0.040235913 0.024754158 -410.05634 0 940600 -410.05634 -410.05634 0.10226436 0.12986231 0.085050819 0.09187997 -410.05634 0 940700 -410.05634 -410.05634 -0.00049561301 -0.00053660255 -0.0011258974 0.00017566091 -410.05634 0 940800 -410.05634 -410.05634 1.8611087e-08 -2.3994143e-07 3.857307e-07 -8.995601e-08 -410.05634 0 940900 -410.05634 -410.05634 2.8431045e-08 2.2159246e-08 3.6106905e-08 2.7026983e-08 -410.05634 0 940921 -410.05634 -410.05634 -1.7889255e-08 -1.3695036e-08 -2.0778911e-08 -1.9193819e-08 -410.05634 0 Loop time of 1.22065 on 1 procs for 1022 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.048095338 -410.056337431 -410.056337431 Force two-norm initial, final = 1.21101 2.96221e-11 Force max component initial, final = 1.14582 1.77919e-11 Final line search alpha, max atom move = 1 1.77919e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0361 | 1.0361 | 1.0361 | 0.0 | 84.88 Neigh | 0.053781 | 0.053781 | 0.053781 | 0.0 | 4.41 Comm | 0.042202 | 0.042202 | 0.042202 | 0.0 | 3.46 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.08 Other | | 0.08745 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 940921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940921 -409.94809 -409.94809 432.32187 -70.588409 6.7544755 1360.7995 -409.94809 0 941000 -409.95618 -409.95618 -2.0222558 0.26868886 -1.3504431 -4.9850131 -409.95618 0 941100 -409.95625 -409.95625 -3.4420807 -3.62214 -6.3278427 -0.37625956 -409.95625 0 941200 -409.95625 -409.95625 -2.6475908 -4.4772509 -0.13380444 -3.3317171 -409.95625 0 941300 -409.95625 -409.95625 -0.38979624 -0.97431594 -1.4169014 1.2218286 -409.95625 0 941400 -409.95625 -409.95625 0.0097004927 0.0025304547 -0.0037520234 0.030323047 -409.95625 0 941500 -409.95625 -409.95625 0.00096795851 0.0010262054 0.0011276092 0.00075006092 -409.95625 0 941600 -409.95625 -409.95625 -1.0454094e-06 1.8714268e-07 7.2302786e-06 -1.0553649e-05 -409.95625 0 941700 -409.95625 -409.95625 1.4694732e-08 1.0412556e-08 2.4168405e-08 9.5032358e-09 -409.95625 0 941708 -409.95625 -409.95625 -7.9218805e-08 -8.6569077e-08 -6.6608714e-08 -8.4478623e-08 -409.95625 0 Loop time of 0.809928 on 1 procs for 787 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 = -409.948088706 -409.956251594 -409.956251594 Force two-norm initial, final = 1.22888 1.20798e-10 Force max component initial, final = 1.1652 7.41681e-11 Final line search alpha, max atom move = 1 7.41681e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68346 | 0.68346 | 0.68346 | 0.0 | 84.39 Neigh | 0.028935 | 0.028935 | 0.028935 | 0.0 | 3.57 Comm | 0.024301 | 0.024301 | 0.024301 | 0.0 | 3.00 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.10 Other | | 0.07231 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 941708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941708 -409.85598 -409.85598 422.64625 -86.306006 29.664118 1324.5806 -409.85598 0 941800 -409.86337 -409.86337 -5.4433833 -7.7855182 16.872826 -25.417458 -409.86337 0 941900 -409.86338 -409.86338 -3.2403576 -1.1613687 -5.3889853 -3.1707188 -409.86338 0 942000 -409.86338 -409.86338 -3.1905225 -5.8581521 -3.8443455 0.13092994 -409.86338 0 942100 -409.86338 -409.86338 0.21957771 0.17128335 0.23727156 0.25017822 -409.86338 0 942200 -409.86338 -409.86338 -0.017672581 -0.021110538 -0.012632303 -0.019274902 -409.86338 0 942300 -409.86338 -409.86338 -0.00051083667 -0.00071427053 0.00057241527 -0.0013906548 -409.86338 0 942400 -409.86338 -409.86338 -3.3432297e-07 -1.0971788e-06 5.30999e-07 -4.3678912e-07 -409.86338 0 942494 -409.86338 -409.86338 4.3832238e-09 8.0168165e-09 1.8183555e-08 -1.30507e-08 -409.86338 0 Loop time of 0.813894 on 1 procs for 786 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 = -409.855980842 -409.863379889 -409.863379889 Force two-norm initial, final = 1.19417 2.34977e-11 Force max component initial, final = 1.13459 1.55805e-11 Final line search alpha, max atom move = 1 1.55805e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68873 | 0.68873 | 0.68873 | 0.0 | 84.62 Neigh | 0.030157 | 0.030157 | 0.030157 | 0.0 | 3.71 Comm | 0.023423 | 0.023423 | 0.023423 | 0.0 | 2.88 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.09 Other | | 0.07072 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 942494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942494 -409.8751 -409.8751 -62.825858 -18.263631 30.136895 -200.35084 -409.8751 0 942500 -409.87519 -409.87519 33.719173 47.997848 17.876808 35.282862 -409.87519 0 942600 -409.87524 -409.87524 -0.14227393 0.035293566 -0.16518523 -0.29693014 -409.87524 0 942700 -409.87524 -409.87524 -0.47974252 -0.33090418 -0.65860585 -0.44971753 -409.87524 0 942800 -409.87524 -409.87524 -0.018204826 -0.069431954 0.067852468 -0.053034992 -409.87524 0 942871 -409.87524 -409.87524 -0.00036769286 0.00095927941 0.0062396666 -0.0083020245 -409.87524 0 Loop time of 0.363693 on 1 procs for 377 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.87509972 -409.875239807 -409.875239807 Force two-norm initial, final = 0.179713 1.17918e-05 Force max component initial, final = 0.171676 7.11404e-06 Final line search alpha, max atom move = 1 7.11404e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30896 | 0.30896 | 0.30896 | 0.0 | 84.95 Neigh | 0.011935 | 0.011935 | 0.011935 | 0.0 | 3.28 Comm | 0.01064 | 0.01064 | 0.01064 | 0.0 | 2.93 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.09 Other | | 0.03175 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 942871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942871 -409.78599 -409.78599 364.80542 -128.55335 21.157477 1201.8121 -409.78599 0 942900 -409.79157 -409.79157 -91.464964 -161.29254 18.768214 -131.87057 -409.79157 0 943000 -409.79193 -409.79193 -1.069246 5.2512511 -10.402332 1.9433425 -409.79193 0 943100 -409.79193 -409.79193 -1.6002354 -3.6070303 -2.5601112 1.3664352 -409.79193 0 943200 -409.79193 -409.79193 -0.4422869 -1.2013776 -0.58458005 0.45909692 -409.79193 0 943300 -409.79193 -409.79193 -0.087144441 -0.37546554 -0.58865059 0.7026828 -409.79193 0 943400 -409.79193 -409.79193 -0.090585465 0.12961121 -0.1770696 -0.22429801 -409.79193 0 943500 -409.79193 -409.79193 0.017208528 0.025674999 -0.0090562721 0.035006857 -409.79193 0 943600 -409.79193 -409.79193 0.0001132044 -0.0029756388 0.0099971756 -0.0066819236 -409.79193 0 943700 -409.79193 -409.79193 1.4430878e-05 1.7966023e-05 1.7724441e-05 7.6021701e-06 -409.79193 0 943781 -409.79193 -409.79193 -2.1585981e-08 -2.8207766e-08 -2.4560929e-08 -1.1989249e-08 -409.79193 0 Loop time of 1.04713 on 1 procs for 910 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.78598707 -409.791934198 -409.791934198 Force two-norm initial, final = 1.08536 3.64116e-11 Force max component initial, final = 1.02975 2.41813e-11 Final line search alpha, max atom move = 1 2.41813e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8878 | 0.8878 | 0.8878 | 0.0 | 84.78 Neigh | 0.037684 | 0.037684 | 0.037684 | 0.0 | 3.60 Comm | 0.027575 | 0.027575 | 0.027575 | 0.0 | 2.63 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.08 Other | | 0.09302 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943781 -409.71486 -409.71486 307.92324 -144.84249 15.010488 1053.6017 -409.71486 0 943800 -409.7189 -409.7189 160.92611 -44.176892 276.20237 250.75287 -409.7189 0 943900 -409.71937 -409.71937 -3.686383 -6.8949071 2.564787 -6.729029 -409.71937 0 944000 -409.71938 -409.71938 0.42796337 0.20689752 0.3155719 0.7614207 -409.71938 0 944100 -409.71938 -409.71938 -0.0062508431 0.17085174 -0.31078738 0.12118311 -409.71938 0 944200 -409.71938 -409.71938 -0.00011384894 0.0010576153 -0.00010495175 -0.0012942104 -409.71938 0 944300 -409.71938 -409.71938 -3.2436897e-09 -7.5245143e-09 -4.0651989e-08 3.8445434e-08 -409.71938 0 944400 -409.71938 -409.71938 -1.0566253e-08 3.624901e-09 -2.9852771e-08 -5.470889e-09 -409.71938 0 944401 -409.71938 -409.71938 4.3970847e-08 6.5238331e-08 8.2808839e-09 5.8393325e-08 -409.71938 0 Loop time of 0.637686 on 1 procs for 620 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.714861109 -409.71937783 -409.71937783 Force two-norm initial, final = 0.953981 7.68691e-11 Force max component initial, final = 0.903049 5.59405e-11 Final line search alpha, max atom move = 1 5.59405e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53231 | 0.53231 | 0.53231 | 0.0 | 83.48 Neigh | 0.029693 | 0.029693 | 0.029693 | 0.0 | 4.66 Comm | 0.01945 | 0.01945 | 0.01945 | 0.0 | 3.05 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.09 Other | | 0.05551 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 944401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944401 -409.65476 -409.65476 251.71954 -137.2513 9.5481545 882.86178 -409.65476 0 944500 -409.65793 -409.65793 2.1827427 3.0470874 0.066762247 3.4343785 -409.65793 0 944600 -409.65793 -409.65793 0.20075443 -0.4387376 -0.081055995 1.1220569 -409.65793 0 944700 -409.65793 -409.65793 0.11355197 -0.1617379 -0.14591769 0.64831151 -409.65793 0 944800 -409.65793 -409.65793 0.53711679 0.64985335 0.7532511 0.20824593 -409.65793 0 944900 -409.65793 -409.65793 -0.00060734853 -0.010306606 0.016050501 -0.0075659407 -409.65793 0 945000 -409.65793 -409.65793 0.00038420274 0.0003462085 0.00016271725 0.00064368245 -409.65793 0 945100 -409.65793 -409.65793 -3.8796521e-05 -6.08815e-05 -2.6347242e-05 -2.916082e-05 -409.65793 0 945191 -409.65793 -409.65793 -2.2252863e-08 6.4644974e-09 -3.840804e-08 -3.4815047e-08 -409.65793 0 Loop time of 0.775267 on 1 procs for 790 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.654759116 -409.657934275 -409.657934275 Force two-norm initial, final = 0.801268 4.53744e-11 Force max component initial, final = 0.756918 3.29357e-11 Final line search alpha, max atom move = 1 3.29357e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66175 | 0.66175 | 0.66175 | 0.0 | 85.36 Neigh | 0.022689 | 0.022689 | 0.022689 | 0.0 | 2.93 Comm | 0.02267 | 0.02267 | 0.02267 | 0.0 | 2.92 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.10 Other | | 0.06726 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 945191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945191 -409.60558 -409.60558 207.69406 -95.172236 8.6398115 709.61462 -409.60558 0 945200 -409.60719 -409.60719 -195.31095 -418.53417 59.675122 -227.07381 -409.60719 0 945300 -409.60765 -409.60765 0.99067819 1.4409027 -5.008713 6.539845 -409.60765 0 945400 -409.60765 -409.60765 -1.3426887 -2.5827214 -0.20726485 -1.2380798 -409.60765 0 945500 -409.60765 -409.60765 -0.2446298 -0.65042443 0.092976754 -0.17644171 -409.60765 0 945600 -409.60765 -409.60765 0.027507355 0.13645588 0.1231496 -0.17708341 -409.60765 0 945700 -409.60765 -409.60765 0.22762761 0.36625441 0.17141513 0.14521329 -409.60765 0 945800 -409.60765 -409.60765 0.13662844 0.16781198 0.041102064 0.20097127 -409.60765 0 945900 -409.60765 -409.60765 -0.063491421 -0.13771434 0.0073019857 -0.060061905 -409.60765 0 946000 -409.60765 -409.60765 -0.00019154149 -0.00017023872 -0.00017355322 -0.00023083251 -409.60765 0 946100 -409.60765 -409.60765 -1.5197668e-06 -7.5731516e-07 -2.2917322e-06 -1.510253e-06 -409.60765 0 946192 -409.60765 -409.60765 -7.2917281e-09 -9.3632687e-09 -5.6440984e-09 -6.8678171e-09 -409.60765 0 Loop time of 0.994384 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 = -409.605576505 -409.607650391 -409.607650391 Force two-norm initial, final = 0.642587 1.15005e-11 Force max component initial, final = 0.608526 8.03167e-12 Final line search alpha, max atom move = 1 8.03167e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85342 | 0.85342 | 0.85342 | 0.0 | 85.82 Neigh | 0.023014 | 0.023014 | 0.023014 | 0.0 | 2.31 Comm | 0.028937 | 0.028937 | 0.028937 | 0.0 | 2.91 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.09 Other | | 0.08789 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 53 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 : 946192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946192 -409.56756 -409.56756 169.30607 -38.355005 9.7259167 536.54729 -409.56756 0 946200 -409.56847 -409.56847 178.6275 28.355634 259.23421 248.29264 -409.56847 0 946300 -409.56876 -409.56876 -0.30431156 1.3356362 6.7948526 -9.0434235 -409.56876 0 946400 -409.56877 -409.56877 1.5145266 2.0273755 1.0924151 1.4237891 -409.56877 0 946500 -409.56877 -409.56877 0.036926362 -0.014027147 0.064532691 0.06027354 -409.56877 0 946600 -409.56877 -409.56877 0.021637084 0.019178789 -0.067635549 0.11336801 -409.56877 0 946700 -409.56877 -409.56877 2.4628882e-06 1.0914982e-05 5.5247306e-05 -5.8773624e-05 -409.56877 0 946786 -409.56877 -409.56877 5.8138125e-07 -7.7880557e-06 5.2556812e-06 4.2765182e-06 -409.56877 0 Loop time of 0.609918 on 1 procs for 594 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.56755551 -409.568767767 -409.568767767 Force two-norm initial, final = 0.48357 9.35522e-09 Force max component initial, final = 0.460203 6.68123e-09 Final line search alpha, max atom move = 1 6.68123e-09 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50688 | 0.50688 | 0.50688 | 0.0 | 83.11 Neigh | 0.031886 | 0.031886 | 0.031886 | 0.0 | 5.23 Comm | 0.018566 | 0.018566 | 0.018566 | 0.0 | 3.04 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.09 Other | | 0.05188 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 946786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946786 -409.54135 -409.54135 122.93192 0.91523765 7.7068371 360.17369 -409.54135 0 946800 -409.54184 -409.54184 -82.401144 -8.7636388 -159.9706 -78.469188 -409.54184 0 946900 -409.54191 -409.54191 -5.3684146 -10.481773 -1.0677329 -4.5557377 -409.54191 0 947000 -409.54192 -409.54192 -0.1436154 0.36490088 -0.5367845 -0.25896259 -409.54192 0 947100 -409.54192 -409.54192 0.023458683 -0.030310025 0.089995606 0.010690468 -409.54192 0 947200 -409.54192 -409.54192 0.0080628871 0.0023604569 0.013123483 0.008704722 -409.54192 0 947300 -409.54192 -409.54192 3.3523042e-06 -1.2202744e-05 2.2104045e-05 1.5561147e-07 -409.54192 0 947400 -409.54192 -409.54192 8.5319713e-08 7.0621733e-08 1.0015655e-07 8.5180851e-08 -409.54192 0 947410 -409.54192 -409.54192 -9.4464733e-08 4.0036108e-08 -1.0674333e-08 -3.1275597e-07 -409.54192 0 Loop time of 0.652614 on 1 procs for 624 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.541349433 -409.541915628 -409.541915628 Force two-norm initial, final = 0.324373 2.72232e-10 Force max component initial, final = 0.308974 2.68295e-10 Final line search alpha, max atom move = 1 2.68295e-10 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55347 | 0.55347 | 0.55347 | 0.0 | 84.81 Neigh | 0.020901 | 0.020901 | 0.020901 | 0.0 | 3.20 Comm | 0.019468 | 0.019468 | 0.019468 | 0.0 | 2.98 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.09 Other | | 0.05804 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 947410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947410 -409.52793 -409.52793 65.083683 13.789533 0.13138858 181.33013 -409.52793 0 947500 -409.52808 -409.52808 -1.7507406 -0.028542314 -3.1967283 -2.0269512 -409.52808 0 947600 -409.52808 -409.52808 -1.2478218 -2.129488 -0.60582175 -1.0081556 -409.52808 0 947700 -409.52808 -409.52808 -1.4853722 -0.81356343 -1.5925475 -2.0500055 -409.52808 0 947800 -409.52808 -409.52808 -0.051109192 0.034817261 -0.31306281 0.12491797 -409.52808 0 947900 -409.52808 -409.52808 0.0010140693 -0.00059086799 0.010263629 -0.0066305528 -409.52808 0 948000 -409.52808 -409.52808 0.00059309973 0.0036138979 -0.0068347807 0.005000182 -409.52808 0 948100 -409.52808 -409.52808 -0.00054163991 0.0016539011 -0.00057170206 -0.0027071188 -409.52808 0 948200 -409.52808 -409.52808 -1.0635631e-06 -9.7237016e-07 -9.5742205e-07 -1.260897e-06 -409.52808 0 948249 -409.52808 -409.52808 -1.252774e-08 -1.5546057e-08 -6.3589245e-09 -1.5678239e-08 -409.52808 0 Loop time of 1.82919 on 1 procs for 839 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.527926257 -409.528080715 -409.528080715 Force two-norm initial, final = 0.164248 5.37682e-11 Force max component initial, final = 0.155572 1.34511e-11 Final line search alpha, max atom move = 1 1.34511e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5109 | 1.5109 | 1.5109 | 0.0 | 82.60 Neigh | 0.022944 | 0.022944 | 0.022944 | 0.0 | 1.25 Comm | 0.057926 | 0.057926 | 0.057926 | 0.0 | 3.17 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.05 Other | | 0.2364 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 948249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948249 -409.52802 -409.52802 2.2129591 14.000396 -11.92538 4.5638614 -409.52802 0 948300 -409.52802 -409.52802 -0.075643542 3.500471 -0.10597855 -3.6214231 -409.52802 0 948400 -409.52802 -409.52802 0.49532244 1.6906051 -0.70973635 0.50509855 -409.52802 0 948500 -409.52802 -409.52802 -0.16492571 -0.037337161 -0.15257356 -0.3048664 -409.52802 0 948600 -409.52802 -409.52802 0.0427439 0.037497466 0.050405836 0.040328399 -409.52802 0 948700 -409.52802 -409.52802 3.033111e-06 -3.3181456e-05 -3.7639842e-05 7.9920631e-05 -409.52802 0 948800 -409.52802 -409.52802 1.5195147e-08 3.9359274e-08 3.2290487e-08 -2.6064319e-08 -409.52802 0 948900 -409.52802 -409.52802 -7.550778e-09 -8.5692398e-09 -2.2293733e-09 -1.1853721e-08 -409.52802 0 948916 -409.52802 -409.52802 2.8193817e-09 1.0168106e-10 8.8121486e-09 -4.556845e-10 -409.52802 0 Loop time of 1.4191 on 1 procs for 667 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.528015144 -409.528024715 -409.528024715 Force two-norm initial, final = 0.0208742 1.07495e-11 Force max component initial, final = 0.0120124 7.56094e-12 Final line search alpha, max atom move = 1 7.56094e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2165 | 1.2165 | 1.2165 | 0.0 | 85.72 Neigh | 0.015577 | 0.015577 | 0.015577 | 0.0 | 1.10 Comm | 0.057775 | 0.057775 | 0.057775 | 0.0 | 4.07 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.05 Other | | 0.1284 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 948916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948916 -409.54147 -409.54147 -60.349185 10.751405 -23.534369 -168.26459 -409.54147 0 949000 -409.54161 -409.54161 0.37817545 0.061470226 1.5076728 -0.43461667 -409.54161 0 949100 -409.54161 -409.54161 1.1260514 0.47148188 0.47120992 2.4354623 -409.54161 0 949200 -409.54161 -409.54161 0.33430883 0.4909001 0.46290454 0.049121842 -409.54161 0 949300 -409.54161 -409.54161 -0.17426433 -0.12304321 -0.10500592 -0.29474386 -409.54161 0 949400 -409.54161 -409.54161 -0.0048518707 -0.0035872214 -0.0044945181 -0.0064738727 -409.54161 0 949500 -409.54161 -409.54161 -4.8012567e-06 -4.9168895e-06 -2.209229e-06 -7.2776515e-06 -409.54161 0 949600 -409.54161 -409.54161 -5.4942096e-07 -4.8135942e-07 -5.3129799e-07 -6.3560548e-07 -409.54161 0 949700 -409.54161 -409.54161 2.6765653e-10 -5.5418873e-09 2.5324633e-08 -1.8979776e-08 -409.54161 0 949714 -409.54161 -409.54161 -4.6343326e-09 -6.3366923e-09 4.2961269e-09 -1.1862432e-08 -409.54161 0 Loop time of 1.26128 on 1 procs for 798 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.541473895 -409.54161308 -409.54161308 Force two-norm initial, final = 0.153835 1.31931e-11 Force max component initial, final = 0.144372 1.0178e-11 Final line search alpha, max atom move = 1 1.0178e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0892 | 1.0892 | 1.0892 | 0.0 | 86.36 Neigh | 0.024495 | 0.024495 | 0.024495 | 0.0 | 1.94 Comm | 0.043022 | 0.043022 | 0.043022 | 0.0 | 3.41 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.07 Other | | 0.1035 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 949714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949714 -409.56735 -409.56735 -117.81899 14.788998 -29.990351 -338.25563 -409.56735 0 949800 -409.56787 -409.56787 2.8720123 5.3092127 12.663901 -9.3570769 -409.56787 0 949900 -409.56788 -409.56788 0.28722703 2.5143884 -0.62205171 -1.0306556 -409.56788 0 950000 -409.56788 -409.56788 0.17962716 0.19440357 0.42511783 -0.080639931 -409.56788 0 950100 -409.56788 -409.56788 0.0088929689 -0.02242079 -0.048328015 0.097427712 -409.56788 0 950200 -409.56788 -409.56788 -9.6995865e-06 0.0004115265 0.00045836112 -0.00089898638 -409.56788 0 950300 -409.56788 -409.56788 -1.489886e-07 2.2441241e-08 -3.8871206e-07 -8.0694968e-08 -409.56788 0 950349 -409.56788 -409.56788 3.780255e-10 -1.5297989e-08 1.4904428e-08 1.5276376e-09 -409.56788 0 Loop time of 1.14156 on 1 procs for 635 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.567346426 -409.56787536 -409.56787536 Force two-norm initial, final = 0.30607 3.26515e-11 Force max component initial, final = 0.290208 1.31231e-11 Final line search alpha, max atom move = 1 1.31231e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92424 | 0.92424 | 0.92424 | 0.0 | 80.96 Neigh | 0.07109 | 0.07109 | 0.07109 | 0.0 | 6.23 Comm | 0.038118 | 0.038118 | 0.038118 | 0.0 | 3.34 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.06 Other | | 0.1073 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950349 -409.60467 -409.60467 -165.11945 42.81302 -30.26425 -507.90712 -409.60467 0 950400 -409.60578 -409.60578 3.5166478 -8.5655827 3.92003 15.195496 -409.60578 0 950500 -409.60583 -409.60583 -0.28303137 -1.3216148 0.39210309 0.080417547 -409.60583 0 950600 -409.60583 -409.60583 -0.26926981 -0.13472982 0.40845459 -1.0815342 -409.60583 0 950700 -409.60583 -409.60583 0.015909337 0.021636405 0.020281135 0.0058104703 -409.60583 0 950800 -409.60583 -409.60583 -3.5461291e-05 -2.3588511e-05 -5.4255272e-05 -2.8540089e-05 -409.60583 0 950853 -409.60583 -409.60583 9.1854188e-06 7.9169977e-06 9.9057384e-06 9.7335201e-06 -409.60583 0 Loop time of 0.667224 on 1 procs for 504 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.604666607 -409.605827308 -409.605827308 Force two-norm initial, final = 0.458438 1.47721e-08 Force max component initial, final = 0.435711 8.49651e-09 Final line search alpha, max atom move = 1 8.49651e-09 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56474 | 0.56474 | 0.56474 | 0.0 | 84.64 Neigh | 0.035416 | 0.035416 | 0.035416 | 0.0 | 5.31 Comm | 0.017598 | 0.017598 | 0.017598 | 0.0 | 2.64 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.08 Other | | 0.04885 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 950853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950853 -409.65315 -409.65315 -207.40205 86.608571 -26.880826 -681.93389 -409.65315 0 950900 -409.65513 -409.65513 -1.832903 1.196552 -1.864095 -4.8311661 -409.65513 0 951000 -409.65519 -409.65519 1.917549 -4.2997945 5.6732435 4.379198 -409.65519 0 951100 -409.6552 -409.6552 0.057953469 0.15138135 0.11520055 -0.092721495 -409.6552 0 951200 -409.6552 -409.6552 0.010274908 0.042046498 -0.019004841 0.0077830672 -409.6552 0 951276 -409.6552 -409.6552 -0.00019977616 0.0010903324 1.383514e-05 -0.001703496 -409.6552 0 Loop time of 0.592385 on 1 procs for 423 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.653148327 -409.655195461 -409.655195461 Force two-norm initial, final = 0.615712 1.78093e-06 Force max component initial, final = 0.584906 1.46121e-06 Final line search alpha, max atom move = 1 1.46121e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51352 | 0.51352 | 0.51352 | 0.0 | 86.69 Neigh | 0.020386 | 0.020386 | 0.020386 | 0.0 | 3.44 Comm | 0.014548 | 0.014548 | 0.014548 | 0.0 | 2.46 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.01 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.08 Other | | 0.04338 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 951276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951276 -409.71319 -409.71319 -255.14713 117.226 -24.64607 -858.02131 -409.71319 0 951300 -409.71612 -409.71612 -39.001551 -6.9242402 -42.222371 -67.858042 -409.71612 0 951400 -409.7164 -409.7164 -2.1540708 -5.5508049 -2.1749252 1.2635177 -409.7164 0 951500 -409.7164 -409.7164 -2.5817177 0.001347437 -6.1261707 -1.6203297 -409.7164 0 951600 -409.7164 -409.7164 -1.5359675 0.58688528 -2.9526491 -2.2421387 -409.7164 0 951700 -409.7164 -409.7164 0.049046244 -1.9705775 0.0086844412 2.1090318 -409.7164 0 951800 -409.7164 -409.7164 0.030924541 0.068795198 0.0099784172 0.014000008 -409.7164 0 951900 -409.7164 -409.7164 -0.00093354576 0.00039730453 -0.0081500131 0.0049520713 -409.7164 0 952000 -409.7164 -409.7164 0.00055564856 -0.0034638433 -0.0038267225 0.0089575114 -409.7164 0 952059 -409.7164 -409.7164 -5.5196394e-06 -0.00014682827 -0.00013111389 0.00026138324 -409.7164 0 Loop time of 0.886878 on 1 procs for 783 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.713194891 -409.716404724 -409.716404724 Force two-norm initial, final = 0.773799 2.8263e-07 Force max component initial, final = 0.735786 2.24169e-07 Final line search alpha, max atom move = 1 2.24169e-07 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75118 | 0.75118 | 0.75118 | 0.0 | 84.70 Neigh | 0.029435 | 0.029435 | 0.029435 | 0.0 | 3.32 Comm | 0.025984 | 0.025984 | 0.025984 | 0.0 | 2.93 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.09 Other | | 0.07933 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 952059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952059 -409.78552 -409.78552 -310.16898 117.68671 -26.891569 -1021.3021 -409.78552 0 952100 -409.78981 -409.78981 -5.969603 -5.7287526 0.53068661 -12.710743 -409.78981 0 952200 -409.7901 -409.7901 -6.9961189 -11.793222 -3.692735 -5.5024001 -409.7901 0 952300 -409.7901 -409.7901 3.3055434 3.1213026 6.4186032 0.37672433 -409.7901 0 952400 -409.7901 -409.7901 -0.0036130975 0.010416145 -0.0093800297 -0.011875408 -409.7901 0 952492 -409.7901 -409.7901 3.5464107e-05 3.5892871e-05 3.4082904e-05 3.6416546e-05 -409.7901 0 Loop time of 0.621054 on 1 procs for 433 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.78551609 -409.790099149 -409.790099149 Force two-norm initial, final = 0.918271 6.75923e-08 Force max component initial, final = 0.875577 3.12245e-08 Final line search alpha, max atom move = 1 3.12245e-08 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49466 | 0.49466 | 0.49466 | 0.0 | 79.65 Neigh | 0.068686 | 0.068686 | 0.068686 | 0.0 | 11.06 Comm | 0.015526 | 0.015526 | 0.015526 | 0.0 | 2.50 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.07 Other | | 0.04166 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 952492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952492 -409.87038 -409.87038 -361.20951 98.596633 -30.523728 -1151.7014 -409.87038 0 952500 -409.87459 -409.87459 135.06068 330.3798 4.9825729 69.819681 -409.87459 0 952600 -409.87633 -409.87633 1.7766092 3.9429146 -2.0259086 3.4128217 -409.87633 0 952700 -409.87634 -409.87634 -4.9254681 -5.2856021 -4.8214704 -4.6693317 -409.87634 0 952800 -409.87634 -409.87634 -1.1314125 -0.39404066 -1.1425325 -1.8576643 -409.87634 0 952900 -409.87634 -409.87634 0.22492201 0.14055169 0.46471334 0.069500988 -409.87634 0 953000 -409.87634 -409.87634 -0.0045462905 -0.015807147 0.016969715 -0.01480144 -409.87634 0 953100 -409.87634 -409.87634 -8.9654613e-06 -5.9366665e-05 -0.00076273871 0.00079520899 -409.87634 0 953200 -409.87634 -409.87634 3.0127719e-06 6.3246063e-05 -4.0811352e-05 -1.3396396e-05 -409.87634 0 953212 -409.87634 -409.87634 1.0598686e-05 -3.3547898e-05 5.3633286e-05 1.171067e-05 -409.87634 0 Loop time of 0.735426 on 1 procs for 720 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.87037503 -409.876339682 -409.876339682 Force two-norm initial, final = 1.03361 5.84919e-08 Force max component initial, final = 0.987062 4.59511e-08 Final line search alpha, max atom move = 1 4.59511e-08 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60924 | 0.60924 | 0.60924 | 0.0 | 82.84 Neigh | 0.042259 | 0.042259 | 0.042259 | 0.0 | 5.75 Comm | 0.022104 | 0.022104 | 0.022104 | 0.0 | 3.01 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.09 Other | | 0.06101 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 953212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953212 -409.96681 -409.96681 -396.56832 74.649178 -29.559876 -1234.7943 -409.96681 0 953300 -409.97387 -409.97387 6.7080391 0.0036214722 32.241131 -12.120635 -409.97387 0 953400 -409.97391 -409.97391 -0.68253323 -0.71935138 -0.48131905 -0.84692927 -409.97391 0 953500 -409.97391 -409.97391 0.085961841 0.07499607 0.090872669 0.092016784 -409.97391 0 953600 -409.97391 -409.97391 -0.045371471 -0.042312493 -0.047384179 -0.046417741 -409.97391 0 953700 -409.97391 -409.97391 -6.580847e-08 -1.2345383e-06 9.5108649e-07 8.602638e-08 -409.97391 0 953800 -409.97391 -409.97391 1.1312344e-08 1.1503735e-08 8.6410747e-09 1.3792223e-08 -409.97391 0 953820 -409.97391 -409.97391 -3.4065378e-09 1.4809965e-10 1.097395e-08 -2.1341663e-08 -409.97391 0 Loop time of 0.654626 on 1 procs for 608 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.966814358 -409.973910132 -409.973910132 Force two-norm initial, final = 1.10838 2.16007e-11 Force max component initial, final = 1.0579 1.82874e-11 Final line search alpha, max atom move = 1 1.82874e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53679 | 0.53679 | 0.53679 | 0.0 | 82.00 Neigh | 0.043514 | 0.043514 | 0.043514 | 0.0 | 6.65 Comm | 0.019867 | 0.019867 | 0.019867 | 0.0 | 3.03 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.09 Other | | 0.05375 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 953820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953820 -410.07212 -410.07212 -408.99693 50.486731 -15.152351 -1262.3252 -410.07212 0 953900 -410.07978 -410.07978 18.090018 44.899864 15.390874 -6.0206848 -410.07978 0 954000 -410.07985 -410.07985 1.0052587 -0.33098584 0.22857065 3.1181914 -410.07985 0 954100 -410.07985 -410.07985 0.3964572 0.55295808 0.32067507 0.31573846 -410.07985 0 954200 -410.07985 -410.07985 0.1373133 -0.12175029 0.13884047 0.3948497 -410.07985 0 954300 -410.07985 -410.07985 0.047209059 0.18586492 0.050075502 -0.094313243 -410.07985 0 954400 -410.07985 -410.07985 0.0016759282 -0.0032353263 0.0064261008 0.0018370101 -410.07985 0 954469 -410.07985 -410.07985 -1.5015168e-05 0.001775257 -0.0012073047 -0.00061299779 -410.07985 0 Loop time of 0.701927 on 1 procs for 649 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.072122206 -410.079852616 -410.079852616 Force two-norm initial, final = 1.1347 3.37459e-06 Force max component initial, final = 1.08109 1.5195e-06 Final line search alpha, max atom move = 1 1.5195e-06 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56998 | 0.56998 | 0.56998 | 0.0 | 81.20 Neigh | 0.053128 | 0.053128 | 0.053128 | 0.0 | 7.57 Comm | 0.021514 | 0.021514 | 0.021514 | 0.0 | 3.07 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.09 Other | | 0.05654 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 954469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954469 -410.18148 -410.18148 -393.95097 26.367797 19.727475 -1227.9482 -410.18148 0 954500 -410.18876 -410.18876 -27.521699 130.39215 -73.296297 -139.66095 -410.18876 0 954600 -410.18913 -410.18913 -2.7287995 -1.5010501 -4.7808615 -1.9044868 -410.18913 0 954700 -410.18914 -410.18914 -1.3027393 -0.78538318 -2.4651287 -0.65770597 -410.18914 0 954800 -410.18914 -410.18914 -1.2293779 -2.3716117 -0.37591756 -0.94060435 -410.18914 0 954892 -410.18914 -410.18914 -0.087584156 -0.081678653 -0.1061988 -0.07487501 -410.18914 0 Loop time of 0.464662 on 1 procs for 423 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.181481104 -410.18913694 -410.18913694 Force two-norm initial, final = 1.10644 0.000160192 Force max component initial, final = 1.05126 9.08856e-05 Final line search alpha, max atom move = 1 9.08856e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38503 | 0.38503 | 0.38503 | 0.0 | 82.86 Neigh | 0.02469 | 0.02469 | 0.02469 | 0.0 | 5.31 Comm | 0.014151 | 0.014151 | 0.014151 | 0.0 | 3.05 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.09 Other | | 0.04031 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 954892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954892 -410.28806 -410.28806 -353.9242 -7.0495145 72.758096 -1127.4812 -410.28806 0 954900 -410.29321 -410.29321 437.46151 141.86362 807.54344 362.97745 -410.29321 0 955000 -410.29482 -410.29482 -1.5065706 -6.3423331 -2.8303216 4.6529429 -410.29482 0 955100 -410.29483 -410.29483 -0.19658472 -0.99326017 -2.2647359 2.6682419 -410.29483 0 955200 -410.29483 -410.29483 0.32138151 -0.57938049 0.11990557 1.4236194 -410.29483 0 955300 -410.29483 -410.29483 -0.0011464032 -0.00095070939 -0.0079483347 0.0054598346 -410.29483 0 955400 -410.29483 -410.29483 -6.8286056e-06 -5.4937896e-05 1.9538223e-05 1.4913856e-05 -410.29483 0 955500 -410.29483 -410.29483 -8.3765513e-09 -8.7279614e-08 -1.878677e-08 8.093673e-08 -410.29483 0 955586 -410.29483 -410.29483 3.0414936e-09 5.4691476e-09 -1.2585906e-08 1.6241239e-08 -410.29483 0 Loop time of 0.724362 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 = -410.28805671 -410.294830129 -410.294830129 Force two-norm initial, final = 1.02057 1.83637e-11 Force max component initial, final = 0.964919 1.39028e-11 Final line search alpha, max atom move = 1 1.39028e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60118 | 0.60118 | 0.60118 | 0.0 | 82.99 Neigh | 0.041212 | 0.041212 | 0.041212 | 0.0 | 5.69 Comm | 0.021527 | 0.021527 | 0.021527 | 0.0 | 2.97 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.09 Other | | 0.05963 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 955586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955586 -410.38377 -410.38377 -295.04936 -58.462644 135.53095 -962.21639 -410.38377 0 955600 -410.38842 -410.38842 178.72412 261.60926 107.26918 167.29391 -410.38842 0 955700 -410.38894 -410.38894 4.0581449 7.8863188 17.739096 -13.45098 -410.38894 0 955800 -410.38895 -410.38895 1.3122263 2.8648079 2.5454197 -1.4735488 -410.38895 0 955900 -410.38895 -410.38895 1.0608426 -0.28491322 1.3557503 2.1116906 -410.38895 0 956000 -410.38895 -410.38895 0.17245423 0.3850293 0.37489678 -0.24256338 -410.38895 0 956100 -410.38895 -410.38895 0.02103197 0.050220809 0.038188524 -0.025313424 -410.38895 0 956200 -410.38895 -410.38895 0.17800409 0.17646228 0.32743977 0.030110233 -410.38895 0 956300 -410.38895 -410.38895 0.00089202045 0.0018553874 0.0017104682 -0.00088979427 -410.38895 0 956400 -410.38895 -410.38895 -1.3270842e-07 1.7036188e-05 1.2741929e-06 -1.8708506e-05 -410.38895 0 956500 -410.38895 -410.38895 1.8871724e-08 7.7641843e-09 3.0835283e-08 1.8015705e-08 -410.38895 0 956521 -410.38895 -410.38895 3.6140075e-09 7.1857696e-11 3.1892308e-09 7.5809342e-09 -410.38895 0 Loop time of 0.954494 on 1 procs for 935 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.383770109 -410.388954169 -410.388954169 Force two-norm initial, final = 0.881135 8.31744e-12 Force max component initial, final = 0.823242 6.48753e-12 Final line search alpha, max atom move = 1 6.48753e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80154 | 0.80154 | 0.80154 | 0.0 | 83.98 Neigh | 0.044965 | 0.044965 | 0.044965 | 0.0 | 4.71 Comm | 0.027965 | 0.027965 | 0.027965 | 0.0 | 2.93 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.09 Other | | 0.07897 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19746 ave 19746 max 19746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19746 Ave neighs/atom = 170.224 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956521 -410.46064 -410.46064 -222.05912 -126.83793 199.58189 -738.92133 -410.46064 0 956600 -410.46383 -410.46383 -26.617914 -26.90043 -26.631114 -26.322197 -410.46383 0 956700 -410.46385 -410.46385 -0.1439407 -2.7706098 0.45650692 1.8822808 -410.46385 0 956800 -410.46386 -410.46386 0.81540801 1.1237934 0.78965935 0.53277133 -410.46386 0 956900 -410.46386 -410.46386 -0.52975544 -0.28778395 -1.1865635 -0.11491889 -410.46386 0 957000 -410.46386 -410.46386 -0.032300479 -0.072108451 -0.036680327 0.01188734 -410.46386 0 957100 -410.46386 -410.46386 -0.0050878639 -0.026774169 -0.014166632 0.025677209 -410.46386 0 957166 -410.46386 -410.46386 -0.039684474 -0.036320076 -0.055898237 -0.026835108 -410.46386 0 Loop time of 0.726808 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 = -410.460636289 -410.46385538 -410.46385538 Force two-norm initial, final = 0.701688 6.19852e-05 Force max component initial, final = 0.632049 4.77966e-05 Final line search alpha, max atom move = 1 4.77966e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60608 | 0.60608 | 0.60608 | 0.0 | 83.39 Neigh | 0.036241 | 0.036241 | 0.036241 | 0.0 | 4.99 Comm | 0.021456 | 0.021456 | 0.021456 | 0.0 | 2.95 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.09 Other | | 0.06225 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 957166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957166 -410.51244 -410.51244 -139.0979 -202.83026 258.25764 -472.72107 -410.51244 0 957200 -410.51379 -410.51379 1.839361 -10.981351 18.292508 -1.7930741 -410.51379 0 957300 -410.51387 -410.51387 1.0972295 1.3402779 1.1548937 0.79651702 -410.51387 0 957400 -410.51387 -410.51387 0.30532027 0.61929543 0.54992185 -0.25325648 -410.51387 0 957500 -410.51387 -410.51387 0.3698777 1.235979 0.24350645 -0.36985232 -410.51387 0 957600 -410.51387 -410.51387 0.049566872 0.042185483 0.072477158 0.034037974 -410.51387 0 957601 -410.51387 -410.51387 -0.0024340748 -0.011447561 0.0013679067 0.0027774299 -410.51387 0 Loop time of 0.463913 on 1 procs for 435 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.512442412 -410.513869707 -410.513869707 Force two-norm initial, final = 0.515231 1.7904e-05 Force max component initial, final = 0.404281 9.79012e-06 Final line search alpha, max atom move = 1 9.79012e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38943 | 0.38943 | 0.38943 | 0.0 | 83.95 Neigh | 0.021003 | 0.021003 | 0.021003 | 0.0 | 4.53 Comm | 0.013686 | 0.013686 | 0.013686 | 0.0 | 2.95 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.09 Other | | 0.03931 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 48 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957601 -410.53649 -410.53649 -55.428007 -275.28833 304.42652 -195.42221 -410.53649 0 957700 -410.53684 -410.53684 -1.9284763 -1.9826853 -1.6485792 -2.1541644 -410.53684 0 957800 -410.53684 -410.53684 0.37924772 -0.15354786 0.20826691 1.0830241 -410.53684 0 957900 -410.53684 -410.53684 1.2986499 1.3463554 0.13425794 2.4153363 -410.53684 0 958000 -410.53684 -410.53684 0.45935607 0.35089753 0.43167777 0.59549292 -410.53684 0 958100 -410.53684 -410.53684 0.019092807 0.015966773 0.019772552 0.021539095 -410.53684 0 958200 -410.53684 -410.53684 0.0049505676 0.0077943635 0.0027350811 0.0043222582 -410.53684 0 958300 -410.53684 -410.53684 0.00015729007 -0.00015991297 0.00052717749 0.00010460569 -410.53684 0 958400 -410.53684 -410.53684 9.3028136e-09 -2.6413861e-09 2.5080452e-08 5.4693751e-09 -410.53684 0 958459 -410.53684 -410.53684 -6.8863254e-09 -1.797896e-08 8.4613552e-09 -1.1141372e-08 -410.53684 0 Loop time of 0.868701 on 1 procs for 858 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.536492936 -410.536836961 -410.536836961 Force two-norm initial, final = 0.395082 1.98957e-11 Force max component initial, final = 0.260324 1.53769e-11 Final line search alpha, max atom move = 1 1.53769e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74963 | 0.74963 | 0.74963 | 0.0 | 86.29 Neigh | 0.01811 | 0.01811 | 0.01811 | 0.0 | 2.08 Comm | 0.024645 | 0.024645 | 0.024645 | 0.0 | 2.84 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.10 Other | | 0.07525 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19754 ave 19754 max 19754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19754 Ave neighs/atom = 170.293 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 : 958459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958459 -410.5345 -410.5345 16.525647 -333.84598 332.67089 50.752037 -410.5345 0 958500 -410.53461 -410.53461 -1.4148423 -3.331874 -6.5681211 5.6554683 -410.53461 0 958600 -410.53461 -410.53461 -0.21843288 -1.4807057 0.66238613 0.16302095 -410.53461 0 958700 -410.53461 -410.53461 0.74331788 0.57839329 1.1886799 0.46288043 -410.53461 0 958800 -410.53461 -410.53461 -0.12204409 0.20890142 -0.27282971 -0.30220399 -410.53461 0 958900 -410.53461 -410.53461 -1.0965815e-05 -0.0014402276 -0.00032754934 0.0017348795 -410.53461 0 959000 -410.53461 -410.53461 4.817424e-09 4.5847376e-08 -3.702804e-07 3.3888529e-07 -410.53461 0 959014 -410.53461 -410.53461 2.4029138e-07 3.2083293e-07 2.0942972e-08 3.7909822e-07 -410.53461 0 Loop time of 0.54624 on 1 procs for 555 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.534501029 -410.534610799 -410.534610799 Force two-norm initial, final = 0.405961 4.31701e-10 Force max component initial, final = 0.28547 3.24161e-10 Final line search alpha, max atom move = 1 3.24161e-10 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47703 | 0.47703 | 0.47703 | 0.0 | 87.33 Neigh | 0.0058811 | 0.0058811 | 0.0058811 | 0.0 | 1.08 Comm | 0.015144 | 0.015144 | 0.015144 | 0.0 | 2.77 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.09 Other | | 0.04755 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19754 ave 19754 max 19754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19754 Ave neighs/atom = 170.293 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 : 959014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959014 -410.51176 -410.51176 68.256363 -370.17159 340.32499 234.6157 -410.51176 0 959100 -410.51217 -410.51217 1.6076747 0.61806089 1.4710294 2.7339337 -410.51217 0 959200 -410.51217 -410.51217 2.3710196 3.0510031 0.65991246 3.4021433 -410.51217 0 959300 -410.51217 -410.51217 1.473381 1.4121003 2.1564642 0.85157849 -410.51217 0 959400 -410.51217 -410.51217 -0.33235697 -0.39073025 -0.51728671 -0.089053958 -410.51217 0 959500 -410.51217 -410.51217 -0.30558995 -0.33203559 -0.61236129 0.027627045 -410.51217 0 959600 -410.51217 -410.51217 -0.026052856 0.050054845 -0.054438028 -0.073775385 -410.51217 0 959700 -410.51217 -410.51217 -0.010684869 0.020130731 -0.01918196 -0.033003378 -410.51217 0 959800 -410.51217 -410.51217 3.7835915e-05 3.6305359e-05 3.1527426e-05 4.5674959e-05 -410.51217 0 959900 -410.51217 -410.51217 2.3581535e-06 2.6789934e-06 4.3725409e-06 2.292615e-08 -410.51217 0 959964 -410.51217 -410.51217 -1.0704972e-08 -3.2005868e-08 4.6917566e-10 -5.7822344e-10 -410.51217 0 Loop time of 0.951422 on 1 procs for 950 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 = -410.511764321 -410.512170741 -410.512170741 Force two-norm initial, final = 0.480291 3.10977e-11 Force max component initial, final = 0.316536 2.73787e-11 Final line search alpha, max atom move = 1 2.73787e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83259 | 0.83259 | 0.83259 | 0.0 | 87.51 Neigh | 0.0074105 | 0.0074105 | 0.0074105 | 0.0 | 0.78 Comm | 0.026358 | 0.026358 | 0.026358 | 0.0 | 2.77 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.10 Other | | 0.08392 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19754 ave 19754 max 19754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19754 Ave neighs/atom = 170.293 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 : 959964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959964 -410.47523 -410.47523 101.02494 -376.04252 327.6509 351.46643 -410.47523 0 960000 -410.47601 -410.47601 2.5671742 2.5941069 -0.74743645 5.8548523 -410.47601 0 960100 -410.47603 -410.47603 -0.34498049 0.82821994 -0.59833009 -1.2648313 -410.47603 0 960200 -410.47603 -410.47603 -0.0017802998 -0.0013618433 -0.0071810357 0.0032019796 -410.47603 0 960300 -410.47603 -410.47603 0.0041606 0.0047217662 0.0015168897 0.0062431441 -410.47603 0 960400 -410.47603 -410.47603 -6.351541e-07 -8.7734688e-07 -5.2156664e-07 -5.0654879e-07 -410.47603 0 960440 -410.47603 -410.47603 -5.8823555e-09 -1.1228522e-08 -8.0744148e-09 1.6558702e-09 -410.47603 0 Loop time of 0.474735 on 1 procs for 476 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.475231133 -410.476030998 -410.476030998 Force two-norm initial, final = 0.534053 1.40059e-11 Force max component initial, final = 0.321571 9.60585e-12 Final line search alpha, max atom move = 1 9.60585e-12 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40438 | 0.40438 | 0.40438 | 0.0 | 85.18 Neigh | 0.016445 | 0.016445 | 0.016445 | 0.0 | 3.46 Comm | 0.013611 | 0.013611 | 0.013611 | 0.0 | 2.87 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.09 Other | | 0.03977 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19762 ave 19762 max 19762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19762 Ave neighs/atom = 170.362 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960440 -410.43189 -410.43189 124.08214 -340.4584 298.10071 414.60411 -410.43189 0 960500 -410.43292 -410.43292 -28.532822 -59.24186 19.341781 -45.698388 -410.43292 0 960600 -410.43293 -410.43293 2.0260695 1.3617105 1.6759713 3.0405267 -410.43293 0 960700 -410.43293 -410.43293 2.147975 2.9621789 1.964644 1.5171022 -410.43293 0 960800 -410.43293 -410.43293 -0.49515873 -0.072557381 -0.30232108 -1.1105977 -410.43293 0 960900 -410.43293 -410.43293 0.10005517 0.03591331 -0.052540902 0.31679309 -410.43293 0 961000 -410.43293 -410.43293 0.0050415147 -0.014139679 -0.0012923004 0.030556524 -410.43293 0 961100 -410.43293 -410.43293 0.0048816752 0.0018875044 -0.0023447292 0.01510225 -410.43293 0 961200 -410.43293 -410.43293 -0.00056015108 -0.0020018229 -0.0005388273 0.00086019696 -410.43293 0 961227 -410.43293 -410.43293 -5.8608396e-07 -1.4245394e-06 -2.9959994e-06 2.6622869e-06 -410.43293 0 Loop time of 0.880995 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 = -410.431893657 -410.432931318 -410.432931318 Force two-norm initial, final = 0.541522 4.02416e-09 Force max component initial, final = 0.354572 2.56196e-09 Final line search alpha, max atom move = 1 2.56196e-09 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75759 | 0.75759 | 0.75759 | 0.0 | 85.99 Neigh | 0.01854 | 0.01854 | 0.01854 | 0.0 | 2.10 Comm | 0.025124 | 0.025124 | 0.025124 | 0.0 | 2.85 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.10 Other | | 0.07871 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19754 ave 19754 max 19754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19754 Ave neighs/atom = 170.293 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 : 961227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961227 -410.38788 -410.38788 147.40984 -251.8681 257.00166 437.09596 -410.38788 0 961300 -410.38894 -410.38894 -1.2090395 -1.6433346 -0.99925539 -0.98452867 -410.38894 0 961400 -410.38895 -410.38895 -0.044404873 0.1229495 0.37454343 -0.63070755 -410.38895 0 961500 -410.38895 -410.38895 -0.087230194 0.079099171 -0.31869205 -0.022097705 -410.38895 0 961600 -410.38895 -410.38895 -0.023760478 -0.044880084 -0.027639224 0.0012378726 -410.38895 0 961700 -410.38895 -410.38895 -0.00088459456 -0.017312352 -0.0089213826 0.023579951 -410.38895 0 961800 -410.38895 -410.38895 2.5733952e-05 2.4978122e-05 1.1252376e-05 4.0971358e-05 -410.38895 0 961900 -410.38895 -410.38895 1.7735513e-07 4.0035797e-07 2.7223347e-07 -1.4052604e-07 -410.38895 0 962000 -410.38895 -410.38895 -7.0434135e-08 -2.0542369e-07 1.6028114e-07 -1.6615985e-07 -410.38895 0 962061 -410.38895 -410.38895 -2.3107025e-09 -1.9975147e-09 -3.3379956e-09 -1.596597e-09 -410.38895 0 Loop time of 0.960282 on 1 procs for 834 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.387882954 -410.388946309 -410.388946309 Force two-norm initial, final = 0.502922 4.48948e-12 Force max component initial, final = 0.37384 2.85488e-12 Final line search alpha, max atom move = 1 2.85488e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8248 | 0.8248 | 0.8248 | 0.0 | 85.89 Neigh | 0.018191 | 0.018191 | 0.018191 | 0.0 | 1.89 Comm | 0.027992 | 0.027992 | 0.027992 | 0.0 | 2.92 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.10 Other | | 0.08819 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 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 : 962061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962061 -410.34799 -410.34799 170.67819 -120.58765 209.39078 423.23144 -410.34799 0 962100 -410.34886 -410.34886 -6.9754512 -8.6384348 -2.1152615 -10.172657 -410.34886 0 962200 -410.3489 -410.3489 3.4437421 3.0208679 4.0029118 3.3074466 -410.3489 0 962300 -410.3489 -410.3489 -0.031986283 0.22162981 1.0571031 -1.3746918 -410.3489 0 962400 -410.3489 -410.3489 -0.14249059 -0.13668792 0.00012373466 -0.2909076 -410.3489 0 962500 -410.3489 -410.3489 0.0024409356 -0.0088092887 0.01314444 0.0029876553 -410.3489 0 962600 -410.3489 -410.3489 2.6323973e-07 5.0426812e-07 3.7844415e-07 -9.2993086e-08 -410.3489 0 962700 -410.3489 -410.3489 1.0887174e-07 4.42164e-08 -4.4466554e-08 3.2686537e-07 -410.3489 0 962734 -410.3489 -410.3489 -8.8196412e-09 -1.4505511e-08 -1.0944444e-08 -1.0089688e-09 -410.3489 0 Loop time of 0.715986 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 = -410.347986856 -410.348900879 -410.348900879 Force two-norm initial, final = 0.435287 1.7827e-11 Force max component initial, final = 0.362021 1.24106e-11 Final line search alpha, max atom move = 1 1.24106e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60838 | 0.60838 | 0.60838 | 0.0 | 84.97 Neigh | 0.026242 | 0.026242 | 0.026242 | 0.0 | 3.67 Comm | 0.020688 | 0.020688 | 0.020688 | 0.0 | 2.89 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.09 Other | | 0.0599 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962734 -410.31565 -410.31565 178.75282 8.121328 157.26188 370.87526 -410.31565 0 962800 -410.31629 -410.31629 -5.2200369 -2.9627432 -19.814968 7.1176009 -410.31629 0 962900 -410.3163 -410.3163 0.57705296 1.4912541 -0.20608885 0.44599362 -410.3163 0 963000 -410.3163 -410.3163 1.3903049 1.1170788 1.9664736 1.0873625 -410.3163 0 963100 -410.3163 -410.3163 -0.80535585 -3.1535518 4.8925749 -4.1550906 -410.3163 0 963200 -410.3163 -410.3163 -0.096018008 0.032770928 -0.5066487 0.18582375 -410.3163 0 963300 -410.3163 -410.3163 0.00027668536 0.061320451 -0.036172663 -0.024317732 -410.3163 0 963400 -410.3163 -410.3163 -0.12554584 -0.13485869 -0.07745667 -0.16432214 -410.3163 0 963500 -410.3163 -410.3163 3.8270687e-06 0.00027240896 0.00017365847 -0.00043458623 -410.3163 0 963600 -410.3163 -410.3163 1.453153e-06 1.7236568e-06 1.0694498e-06 1.5663523e-06 -410.3163 0 963685 -410.3163 -410.3163 5.2710289e-08 2.9571966e-08 1.0570875e-07 2.2850147e-08 -410.3163 0 Loop time of 0.97887 on 1 procs for 951 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 = -410.315651672 -410.316298316 -410.316298316 Force two-norm initial, final = 0.359907 9.61187e-11 Force max component initial, final = 0.317277 9.04432e-11 Final line search alpha, max atom move = 1 9.04432e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82386 | 0.82386 | 0.82386 | 0.0 | 84.16 Neigh | 0.043195 | 0.043195 | 0.043195 | 0.0 | 4.41 Comm | 0.027468 | 0.027468 | 0.027468 | 0.0 | 2.81 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.09 Other | | 0.08328 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 963685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963685 -410.29333 -410.29333 151.45883 76.655284 99.402789 278.31841 -410.29333 0 963700 -410.29361 -410.29361 -10.030415 -5.4145698 21.426963 -46.103638 -410.29361 0 963800 -410.29366 -410.29366 0.47160326 -1.8336897 0.97107003 2.2774294 -410.29366 0 963900 -410.29366 -410.29366 -0.50687284 -0.72373303 -0.39548154 -0.40140395 -410.29366 0 964000 -410.29366 -410.29366 -0.4096466 -0.38627355 -0.46675665 -0.37590961 -410.29366 0 964100 -410.29366 -410.29366 -0.09213044 -0.01741197 -0.15415241 -0.10482694 -410.29366 0 964200 -410.29366 -410.29366 1.1929499e-05 4.8046938e-05 -7.0384636e-06 -5.2199766e-06 -410.29366 0 964209 -410.29366 -410.29366 -3.0210858e-06 -2.6937032e-05 2.6705778e-05 -8.832004e-06 -410.29366 0 Loop time of 0.697721 on 1 procs for 524 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.293328434 -410.293659054 -410.293659054 Force two-norm initial, final = 0.270799 2.68965e-07 Force max component initial, final = 0.238128 5.93599e-08 Final line search alpha, max atom move = 1 5.93599e-08 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58558 | 0.58558 | 0.58558 | 0.0 | 83.93 Neigh | 0.014581 | 0.014581 | 0.014581 | 0.0 | 2.09 Comm | 0.016114 | 0.016114 | 0.016114 | 0.0 | 2.31 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.07 Other | | 0.0808 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 29 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964209 -410.28258 -410.28258 82.455746 60.044389 34.736551 152.5863 -410.28258 0 964300 -410.28266 -410.28266 1.2757307 1.958145 1.4082754 0.4607717 -410.28266 0 964400 -410.28266 -410.28266 -0.65390426 -0.93488981 -0.63469518 -0.39212779 -410.28266 0 964500 -410.28266 -410.28266 -0.0027396011 0.31887117 0.49417418 -0.82126415 -410.28266 0 964600 -410.28266 -410.28266 0.020445715 0.019780133 0.021651273 0.019905739 -410.28266 0 964700 -410.28266 -410.28266 4.7866657e-05 4.3346942e-05 -2.9092312e-05 0.00012934534 -410.28266 0 964800 -410.28266 -410.28266 2.1513893e-06 2.0947284e-06 2.3065196e-06 2.0529198e-06 -410.28266 0 964900 -410.28266 -410.28266 4.0855121e-11 2.7133444e-09 -2.7997576e-09 2.0897859e-10 -410.28266 0 964905 -410.28266 -410.28266 1.8933823e-09 4.2857294e-09 1.4948182e-10 1.2449359e-09 -410.28266 0 Loop time of 1.10449 on 1 procs for 696 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.282577323 -410.282657186 -410.282657186 Force two-norm initial, final = 0.146888 6.04407e-12 Force max component initial, final = 0.130567 3.66739e-12 Final line search alpha, max atom move = 1 3.66739e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92849 | 0.92849 | 0.92849 | 0.0 | 84.07 Neigh | 0.038132 | 0.038132 | 0.038132 | 0.0 | 3.45 Comm | 0.027787 | 0.027787 | 0.027787 | 0.0 | 2.52 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.06 Other | | 0.1092 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964905 -410.28373 -410.28373 -9.2900517 -4.3571608 -32.768833 9.2558386 -410.28373 0 965000 -410.28375 -410.28375 -0.33784045 -0.44681585 -0.2617758 -0.30492969 -410.28375 0 965100 -410.28375 -410.28375 -0.024521563 -0.00011709223 -0.039237893 -0.034209705 -410.28375 0 965200 -410.28375 -410.28375 -0.0016462765 0.0030679904 -0.0036011425 -0.0044056773 -410.28375 0 965300 -410.28375 -410.28375 -0.00010658313 -0.00037797686 0.00022985988 -0.0001716324 -410.28375 0 965400 -410.28375 -410.28375 -1.5635621e-08 1.9159576e-07 -1.7861356e-07 -5.9889063e-08 -410.28375 0 965500 -410.28375 -410.28375 4.1052902e-09 5.4620059e-09 2.879221e-10 6.5659425e-09 -410.28375 0 965504 -410.28375 -410.28375 1.4204633e-09 1.2815323e-09 2.1213781e-09 8.5847947e-10 -410.28375 0 Loop time of 1.27136 on 1 procs for 599 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.283728983 -410.283749045 -410.283749045 Force two-norm initial, final = 0.0363722 3.31639e-12 Force max component initial, final = 0.0280418 1.81538e-12 Final line search alpha, max atom move = 1 1.81538e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.011 | 1.011 | 1.011 | 0.0 | 79.52 Neigh | 0.0040419 | 0.0040419 | 0.0040419 | 0.0 | 0.32 Comm | 0.06182 | 0.06182 | 0.06182 | 0.0 | 4.86 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.05 Other | | 0.1936 | | | 15.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965504 -410.29583 -410.29583 -89.691813 -40.182601 -95.464731 -133.42811 -410.29583 0 965600 -410.29601 -410.29601 0.093887997 0.051003295 -0.030165077 0.26082577 -410.29601 0 965700 -410.29601 -410.29601 -0.15770199 0.015207145 -0.49055002 0.0022368922 -410.29601 0 965746 -410.29601 -410.29601 0.011998458 0.0087924918 0.003822665 0.023380217 -410.29601 0 Loop time of 0.559526 on 1 procs for 242 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.295828381 -410.296009106 -410.296009106 Force two-norm initial, final = 0.156329 2.1726e-05 Force max component initial, final = 0.11418 2.00068e-05 Final line search alpha, max atom move = 1 2.00068e-05 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45162 | 0.45162 | 0.45162 | 0.0 | 80.71 Neigh | 0.0093458 | 0.0093458 | 0.0093458 | 0.0 | 1.67 Comm | 0.024546 | 0.024546 | 0.024546 | 0.0 | 4.39 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.05 Other | | 0.07369 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4382 ave 4382 max 4382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965746 -410.31726 -410.31726 -139.27902 -2.9118396 -150.25451 -264.67071 -410.31726 0 965800 -410.31774 -410.31774 -14.030071 -14.645365 -18.988314 -8.4565348 -410.31774 0 965900 -410.31775 -410.31775 -0.040018667 0.36685084 -0.34954818 -0.13735866 -410.31775 0 966000 -410.31775 -410.31775 -0.065144774 -0.068534206 0.21555489 -0.34245501 -410.31775 0 966100 -410.31775 -410.31775 -1.6309586e-05 -5.1012423e-05 3.460856e-06 -1.3771918e-06 -410.31775 0 966200 -410.31775 -410.31775 -4.5604187e-07 -4.4572076e-07 -4.7878424e-07 -4.436206e-07 -410.31775 0 966300 -410.31775 -410.31775 1.4706442e-08 1.4590865e-08 1.003903e-08 1.948943e-08 -410.31775 0 966308 -410.31775 -410.31775 -1.7013073e-08 -2.4785618e-08 -1.5883791e-08 -1.0369809e-08 -410.31775 0 Loop time of 0.749799 on 1 procs for 562 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.317264252 -410.317752322 -410.317752322 Force two-norm initial, final = 0.276277 2.76164e-11 Force max component initial, final = 0.226473 2.12057e-11 Final line search alpha, max atom move = 1 2.12057e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61837 | 0.61837 | 0.61837 | 0.0 | 82.47 Neigh | 0.053529 | 0.053529 | 0.053529 | 0.0 | 7.14 Comm | 0.018686 | 0.018686 | 0.018686 | 0.0 | 2.49 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.08 Other | | 0.0585 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966308 -410.34632 -410.34632 -164.13843 87.248777 -199.88469 -379.77938 -410.34632 0 966400 -410.34717 -410.34717 9.4453224 -2.6331665 6.3004657 24.668668 -410.34717 0 966500 -410.34717 -410.34717 1.3526381 -0.11970037 2.8502604 1.3273544 -410.34717 0 966600 -410.34717 -410.34717 0.14557424 0.2974132 -0.04192881 0.18123832 -410.34717 0 966700 -410.34717 -410.34717 0.03768771 0.049309745 0.067998175 -0.0042447909 -410.34717 0 966800 -410.34717 -410.34717 0.0013142143 0.0011989888 0.0018940718 0.00084958212 -410.34717 0 966900 -410.34717 -410.34717 5.3951796e-07 4.1740517e-07 1.9014036e-06 -7.0025492e-07 -410.34717 0 967000 -410.34717 -410.34717 4.0897357e-08 3.8432692e-08 8.328501e-08 9.7436693e-10 -410.34717 0 967055 -410.34717 -410.34717 -2.9373328e-08 -1.3375778e-07 -4.1341943e-09 4.9771989e-08 -410.34717 0 Loop time of 1.15007 on 1 procs for 747 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.346315977 -410.347174255 -410.347174255 Force two-norm initial, final = 0.392314 1.2309e-10 Force max component initial, final = 0.324933 1.14414e-10 Final line search alpha, max atom move = 1 1.14414e-10 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93202 | 0.93202 | 0.93202 | 0.0 | 81.04 Neigh | 0.039436 | 0.039436 | 0.039436 | 0.0 | 3.43 Comm | 0.04717 | 0.04717 | 0.04717 | 0.0 | 4.10 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.07 Other | | 0.1305 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 967055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967055 -410.38088 -410.38088 -175.93046 183.85648 -246.78712 -464.86074 -410.38088 0 967100 -410.38197 -410.38197 -31.820316 -51.179925 12.652292 -56.933316 -410.38197 0 967200 -410.38206 -410.38206 7.003872 3.8131766 7.7085258 9.4899135 -410.38206 0 967300 -410.38207 -410.38207 -0.65612149 1.2311994 -0.56803895 -2.6315249 -410.38207 0 967400 -410.38207 -410.38207 -0.11671491 -2.0513851 1.0584003 0.64284012 -410.38207 0 967500 -410.38207 -410.38207 0.0031531418 0.031570337 -0.0059530934 -0.016157818 -410.38207 0 967600 -410.38207 -410.38207 0.00034294373 0.0026299987 0.0017763913 -0.0033775587 -410.38207 0 967700 -410.38207 -410.38207 -0.0056438492 -0.0034050645 0.00041965942 -0.013946142 -410.38207 0 967714 -410.38207 -410.38207 0.0055918273 0.00336436 0.0099959226 0.0034151992 -410.38207 0 Loop time of 0.888239 on 1 procs for 659 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.38088279 -410.382069047 -410.382069047 Force two-norm initial, final = 0.494529 9.57923e-06 Force max component initial, final = 0.397673 8.55069e-06 Final line search alpha, max atom move = 1 8.55069e-06 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71777 | 0.71777 | 0.71777 | 0.0 | 80.81 Neigh | 0.044657 | 0.044657 | 0.044657 | 0.0 | 5.03 Comm | 0.033735 | 0.033735 | 0.033735 | 0.0 | 3.80 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.08 Other | | 0.09128 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 96 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 : 967714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967714 -410.41758 -410.41758 -174.36213 258.84051 -289.15573 -492.77117 -410.41758 0 967800 -410.41887 -410.41887 1.2727299 0.9661683 1.3217144 1.5303069 -410.41887 0 967900 -410.41887 -410.41887 0.76470773 1.8052695 0.85945205 -0.37059835 -410.41887 0 968000 -410.41887 -410.41887 0.75425461 -0.040168724 2.4526535 -0.14972092 -410.41887 0 968100 -410.41887 -410.41887 0.10235995 0.14100468 0.093346263 0.072728919 -410.41887 0 968149 -410.41887 -410.41887 5.4880518e-05 0.00047632041 -0.00014186468 -0.00016981418 -410.41887 0 Loop time of 0.490654 on 1 procs for 435 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 = -410.417575961 -410.418872621 -410.418872621 Force two-norm initial, final = 0.552628 3.33278e-06 Force max component initial, final = 0.421485 7.73902e-07 Final line search alpha, max atom move = 1 7.73902e-07 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40394 | 0.40394 | 0.40394 | 0.0 | 82.33 Neigh | 0.027867 | 0.027867 | 0.027867 | 0.0 | 5.68 Comm | 0.014914 | 0.014914 | 0.014914 | 0.0 | 3.04 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.09 Other | | 0.0434 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 968149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968149 -410.45097 -410.45097 -148.57562 311.03604 -321.55225 -435.21066 -410.45097 0 968200 -410.45198 -410.45198 14.582017 6.7358035 33.505944 3.5043045 -410.45198 0 968300 -410.45201 -410.45201 1.6959815 -0.92484572 3.8479506 2.1648395 -410.45201 0 968400 -410.45201 -410.45201 0.057393271 0.1364635 -0.028098588 0.063814901 -410.45201 0 968500 -410.45201 -410.45201 0.037838879 0.042802931 -0.035930822 0.10664453 -410.45201 0 968600 -410.45201 -410.45201 0.0026764537 -0.0027938717 0.0083287261 0.0024945069 -410.45201 0 968602 -410.45201 -410.45201 0.00041436181 0.0016913862 0.0011505353 -0.0015988361 -410.45201 0 Loop time of 0.529729 on 1 procs for 453 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.450970942 -410.452011129 -410.452011129 Force two-norm initial, final = 0.546215 2.51311e-06 Force max component initial, final = 0.372194 1.44584e-06 Final line search alpha, max atom move = 1 1.44584e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43443 | 0.43443 | 0.43443 | 0.0 | 82.01 Neigh | 0.031526 | 0.031526 | 0.031526 | 0.0 | 5.95 Comm | 0.016234 | 0.016234 | 0.016234 | 0.0 | 3.06 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.10 Other | | 0.04693 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968602 -410.47375 -410.47375 -90.55267 344.66099 -338.06754 -278.25146 -410.47375 0 968700 -410.47426 -410.47426 -0.54912345 0.128811 -0.58282861 -1.1933528 -410.47426 0 968800 -410.47426 -410.47426 -2.5533354 -3.5740771 -0.70597728 -3.3799517 -410.47426 0 968900 -410.47426 -410.47426 -0.20360609 -0.26713327 0.014249984 -0.35793498 -410.47426 0 969000 -410.47426 -410.47426 0.24999852 -0.199982 0.3145206 0.63545695 -410.47426 0 969100 -410.47426 -410.47426 0.029347177 0.075825411 0.023372631 -0.011156511 -410.47426 0 969200 -410.47426 -410.47426 0.00039654307 -0.00066068455 0.00052778242 0.0013225313 -410.47426 0 969300 -410.47426 -410.47426 3.6779295e-06 1.2270288e-05 -1.9855208e-05 1.8618709e-05 -410.47426 0 969400 -410.47426 -410.47426 -2.5173794e-08 -5.4572902e-08 2.1911435e-08 -4.2859916e-08 -410.47426 0 969480 -410.47426 -410.47426 -3.2005523e-09 -7.0140906e-09 -5.9863598e-09 3.3987935e-09 -410.47426 0 Loop time of 0.999484 on 1 procs for 878 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 = -410.473752132 -410.474259661 -410.474259661 Force two-norm initial, final = 0.482647 1.21948e-11 Force max component initial, final = 0.294717 5.99524e-12 Final line search alpha, max atom move = 1 5.99524e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85287 | 0.85287 | 0.85287 | 0.0 | 85.33 Neigh | 0.022818 | 0.022818 | 0.022818 | 0.0 | 2.28 Comm | 0.029737 | 0.029737 | 0.029737 | 0.0 | 2.98 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.09 Other | | 0.09296 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969480 -410.47808 -410.47808 -2.9685096 353.73923 -334.37721 -28.26755 -410.47808 0 969500 -410.4782 -410.4782 -9.5640159 -0.20227406 -21.839406 -6.6503671 -410.4782 0 969600 -410.47821 -410.47821 3.2392899 4.3376327 1.3554775 4.0247593 -410.47821 0 969700 -410.47821 -410.47821 -0.56721081 -1.2562723 -1.6706713 1.2253112 -410.47821 0 969800 -410.47821 -410.47821 -0.19138717 -0.10100783 -1.0521325 0.57897878 -410.47821 0 969900 -410.47821 -410.47821 -0.14026654 0.059099763 -0.26750679 -0.21239261 -410.47821 0 970000 -410.47821 -410.47821 -0.0044998272 -0.02668475 0.00062394415 0.012561324 -410.47821 0 970100 -410.47821 -410.47821 0.00087441104 0.0032560824 -5.878222e-05 -0.00057406709 -410.47821 0 970200 -410.47821 -410.47821 1.214681e-07 -6.5696949e-05 7.2594094e-06 5.8801943e-05 -410.47821 0 970300 -410.47821 -410.47821 1.3201749e-09 -1.6457455e-08 1.8781758e-08 1.6362211e-09 -410.47821 0 970379 -410.47821 -410.47821 -3.4543939e-09 -1.6342694e-09 -4.6959772e-09 -4.032935e-09 -410.47821 0 Loop time of 1.03282 on 1 procs for 899 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 = -410.478081353 -410.478211857 -410.478211857 Force two-norm initial, final = 0.417623 6.66965e-12 Force max component initial, final = 0.302456 4.0163e-12 Final line search alpha, max atom move = 1 4.0163e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89882 | 0.89882 | 0.89882 | 0.0 | 87.03 Neigh | 0.0083337 | 0.0083337 | 0.0083337 | 0.0 | 0.81 Comm | 0.028806 | 0.028806 | 0.028806 | 0.0 | 2.79 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.10 Other | | 0.09569 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 970379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970379 -410.45795 -410.45795 103.75145 331.64112 -308.84045 288.4537 -410.45795 0 970400 -410.45839 -410.45839 0.68565498 -3.9349256 0.96563578 5.0262548 -410.45839 0 970500 -410.45845 -410.45845 -1.347934 -1.2383678 -1.5047776 -1.3006567 -410.45845 0 970600 -410.45845 -410.45845 -0.79262482 -1.5518731 -0.66249628 -0.16350513 -410.45845 0 970700 -410.45845 -410.45845 -0.90929858 -0.075224717 -1.4608944 -1.1917766 -410.45845 0 970800 -410.45845 -410.45845 -0.059720984 0.24950427 -0.089228815 -0.33943841 -410.45845 0 970900 -410.45845 -410.45845 -0.0033299299 -0.0032966318 -0.0029984562 -0.0036947017 -410.45845 0 971000 -410.45845 -410.45845 -1.8242143e-05 -4.6563048e-05 -8.9418454e-05 8.1255073e-05 -410.45845 0 971100 -410.45845 -410.45845 1.5753678e-07 1.7033765e-07 1.4309638e-07 1.5917632e-07 -410.45845 0 971200 -410.45845 -410.45845 2.6564544e-09 1.039664e-08 1.0497417e-08 -1.2924694e-08 -410.45845 0 971233 -410.45845 -410.45845 -3.2163765e-08 -5.3599939e-08 -2.9601313e-08 -1.3290042e-08 -410.45845 0 Loop time of 0.914549 on 1 procs for 854 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.457947529 -410.458451232 -410.458451232 Force two-norm initial, final = 0.466056 5.36447e-11 Force max component initial, final = 0.28356 4.58228e-11 Final line search alpha, max atom move = 1 4.58228e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78502 | 0.78502 | 0.78502 | 0.0 | 85.84 Neigh | 0.017343 | 0.017343 | 0.017343 | 0.0 | 1.90 Comm | 0.026971 | 0.026971 | 0.026971 | 0.0 | 2.95 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.09 Other | | 0.08416 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 971233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971233 -410.41151 -410.41151 213.23228 278.47102 -262.98087 624.20669 -410.41151 0 971300 -410.41341 -410.41341 2.2749036 1.0005924 -2.5579985 8.3821168 -410.41341 0 971400 -410.41345 -410.41345 -0.08852091 -0.083290408 0.32205786 -0.50433018 -410.41345 0 971500 -410.41345 -410.41345 -0.0048330993 -0.021182858 0.026332803 -0.019649243 -410.41345 0 971600 -410.41345 -410.41345 -0.0022992715 0.016458671 0.016427101 -0.039783586 -410.41345 0 971700 -410.41345 -410.41345 -8.6532654e-06 -7.8741679e-06 -4.5675422e-06 -1.3518086e-05 -410.41345 0 971800 -410.41345 -410.41345 4.320122e-08 1.1323236e-09 1.3692295e-07 -8.4516137e-09 -410.41345 0 971830 -410.41345 -410.41345 4.9904063e-09 4.26883e-09 6.4681848e-09 4.2342042e-09 -410.41345 0 Loop time of 0.67869 on 1 procs for 597 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.411512786 -410.413446968 -410.413446968 Force two-norm initial, final = 0.6488 9.70108e-12 Force max component initial, final = 0.533755 5.53327e-12 Final line search alpha, max atom move = 1 5.53327e-12 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56218 | 0.56218 | 0.56218 | 0.0 | 82.83 Neigh | 0.033635 | 0.033635 | 0.033635 | 0.0 | 4.96 Comm | 0.02063 | 0.02063 | 0.02063 | 0.0 | 3.04 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.10 Other | | 0.06145 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 971830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971830 -410.34181 -410.34181 304.6411 199.68284 -203.04448 917.28496 -410.34181 0 971900 -410.34581 -410.34581 -1.4914602 -3.5596653 -2.6195613 1.7048462 -410.34581 0 972000 -410.34584 -410.34584 1.5809173 0.026073909 -0.41196071 5.1286388 -410.34584 0 972100 -410.34584 -410.34584 0.37388649 0.45970375 -0.18726389 0.84921959 -410.34584 0 972200 -410.34584 -410.34584 -0.10371443 -0.13385508 -0.073701065 -0.10358715 -410.34584 0 972300 -410.34584 -410.34584 1.0162019e-05 -0.00017256996 0.00066594577 -0.00046288975 -410.34584 0 972400 -410.34584 -410.34584 1.4612594e-07 2.8310336e-06 6.4366661e-07 -3.0363224e-06 -410.34584 0 972500 -410.34584 -410.34584 -3.220182e-08 7.7819314e-08 -5.8773528e-07 4.133105e-07 -410.34584 0 972600 -410.34584 -410.34584 -2.5256573e-08 -3.0934353e-09 -1.2727421e-08 -5.9948863e-08 -410.34584 0 972611 -410.34584 -410.34584 1.4658042e-08 -7.7515666e-09 1.0348533e-08 4.1377159e-08 -410.34584 0 Loop time of 0.873551 on 1 procs for 781 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.3418074 -410.345844482 -410.345844482 Force two-norm initial, final = 0.859988 3.74807e-11 Force max component initial, final = 0.784501 3.53801e-11 Final line search alpha, max atom move = 1 3.53801e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73121 | 0.73121 | 0.73121 | 0.0 | 83.71 Neigh | 0.034363 | 0.034363 | 0.034363 | 0.0 | 3.93 Comm | 0.026677 | 0.026677 | 0.026677 | 0.0 | 3.05 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.10 Other | | 0.08026 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 972611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972611 -410.25499 -410.25499 362.89768 105.67371 -139.21754 1122.2369 -410.25499 0 972700 -410.26088 -410.26088 18.09854 -14.775866 9.0920075 59.979478 -410.26088 0 972800 -410.26098 -410.26098 2.4955868 2.7388799 0.45156509 4.2963154 -410.26098 0 972900 -410.26098 -410.26098 1.1245508 1.5991097 1.9936078 -0.21906515 -410.26098 0 973000 -410.26098 -410.26098 0.56041804 1.4550542 0.0044931616 0.22170678 -410.26098 0 973100 -410.26098 -410.26098 0.20253863 0.38648779 0.056237604 0.16489051 -410.26098 0 973200 -410.26098 -410.26098 0.091381213 0.001568912 0.070840517 0.20173421 -410.26098 0 973300 -410.26098 -410.26098 0.023593229 0.0048580319 0.059393367 0.0065282878 -410.26098 0 973400 -410.26098 -410.26098 -0.0055873805 -0.00066378483 0.026552026 -0.042650382 -410.26098 0 973500 -410.26098 -410.26098 -0.0020245048 -0.0022391399 0.014786904 -0.018621278 -410.26098 0 973600 -410.26098 -410.26098 -0.0015223661 0.0017640443 -0.0017218214 -0.0046093213 -410.26098 0 973650 -410.26098 -410.26098 -0.0062759551 -0.0076272474 -0.0038770613 -0.0073235567 -410.26098 0 Loop time of 1.15167 on 1 procs for 1039 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.254989848 -410.260975852 -410.260975852 Force two-norm initial, final = 1.02298 9.78397e-06 Force max component initial, final = 0.960021 6.52744e-06 Final line search alpha, max atom move = 1 6.52744e-06 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98102 | 0.98102 | 0.98102 | 0.0 | 85.18 Neigh | 0.02735 | 0.02735 | 0.02735 | 0.0 | 2.37 Comm | 0.034279 | 0.034279 | 0.034279 | 0.0 | 2.98 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.0010958 | 0.0010958 | 0.0010958 | 0.0 | 0.10 Other | | 0.1077 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973650 -410.15784 -410.15784 392.98955 16.461956 -78.919334 1241.426 -410.15784 0 973700 -410.16485 -410.16485 -23.028662 -40.430213 6.5782466 -35.234021 -410.16485 0 973800 -410.16511 -410.16511 0.94893353 1.1057071 0.49005815 1.2510354 -410.16511 0 973900 -410.16511 -410.16511 0.89606104 1.8360968 0.53076413 0.32132218 -410.16511 0 974000 -410.16511 -410.16511 -0.092918433 0.21284577 -0.0465667 -0.44503437 -410.16511 0 974100 -410.16511 -410.16511 -0.023974947 0.014086368 -0.20238154 0.11637033 -410.16511 0 974200 -410.16511 -410.16511 0.29139822 0.22735357 0.31684733 0.32999378 -410.16511 0 974300 -410.16511 -410.16511 -0.0075285499 0.0071097954 -0.014834004 -0.014861441 -410.16511 0 974400 -410.16511 -410.16511 0.00075476784 0.00026627779 0.0017972214 0.00020080437 -410.16511 0 974500 -410.16511 -410.16511 3.3608891e-06 6.3590478e-07 5.5656466e-06 3.881116e-06 -410.16511 0 974571 -410.16511 -410.16511 -3.8639685e-08 1.9637791e-08 -5.6423905e-08 -7.9132941e-08 -410.16511 0 Loop time of 1.02548 on 1 procs for 921 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 = -410.157841101 -410.165111534 -410.165111534 Force two-norm initial, final = 1.12425 8.5175e-11 Force max component initial, final = 1.06229 6.76984e-11 Final line search alpha, max atom move = 1 6.76984e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86447 | 0.86447 | 0.86447 | 0.0 | 84.30 Neigh | 0.035234 | 0.035234 | 0.035234 | 0.0 | 3.44 Comm | 0.030702 | 0.030702 | 0.030702 | 0.0 | 2.99 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.10 Other | | 0.09388 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 974571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974571 -410.0568 -410.0568 410.6104 -47.294821 -27.68417 1306.8102 -410.0568 0 974600 -410.0641 -410.0641 -194.30151 -166.16417 -110.80007 -305.9403 -410.0641 0 974700 -410.06466 -410.06466 0.20460248 14.018034 -0.67003173 -12.734195 -410.06466 0 974800 -410.06467 -410.06467 -0.10686106 -0.38650817 -0.99468118 1.0606062 -410.06467 0 974900 -410.06467 -410.06467 0.062221226 0.20084975 -0.25174531 0.23755924 -410.06467 0 975000 -410.06467 -410.06467 0.0017118876 -0.014580844 0.0010642193 0.018652287 -410.06467 0 975100 -410.06467 -410.06467 -1.5125635e-05 -2.6801227e-05 -2.5991768e-05 7.4160899e-06 -410.06467 0 975200 -410.06467 -410.06467 1.5361189e-05 1.4148299e-05 2.2256807e-05 9.6784612e-06 -410.06467 0 975273 -410.06467 -410.06467 5.5678856e-08 3.2654873e-08 3.9451669e-08 9.4930028e-08 -410.06467 0 Loop time of 0.827125 on 1 procs for 702 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 = -410.056800598 -410.064672488 -410.064672488 Force two-norm initial, final = 1.18239 1.23857e-10 Force max component initial, final = 1.11858 8.12397e-11 Final line search alpha, max atom move = 1 8.12397e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69026 | 0.69026 | 0.69026 | 0.0 | 83.45 Neigh | 0.036565 | 0.036565 | 0.036565 | 0.0 | 4.42 Comm | 0.024956 | 0.024956 | 0.024956 | 0.0 | 3.02 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.10 Other | | 0.0744 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 975273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975273 -409.95793 -409.95793 418.18069 -83.3167 7.2329213 1330.6258 -409.95793 0 975300 -409.96535 -409.96535 -13.983322 -8.8672748 -13.15714 -19.925553 -409.96535 0 975400 -409.96575 -409.96575 -9.2420208 3.618002 -45.661746 14.317681 -409.96575 0 975500 -409.96576 -409.96576 1.0091993 0.35363551 1.3546661 1.3192963 -409.96576 0 975600 -409.96576 -409.96576 0.28941025 -0.044544644 0.56294392 0.34983147 -409.96576 0 975700 -409.96576 -409.96576 -0.34742351 -0.36184833 -0.47710905 -0.20331314 -409.96576 0 975800 -409.96576 -409.96576 0.0003425254 -0.0038508998 0.003981348 0.00089712797 -409.96576 0 975892 -409.96576 -409.96576 4.3943097e-05 0.00017253362 4.4493057e-05 -8.5197384e-05 -409.96576 0 Loop time of 0.726368 on 1 procs for 619 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.957926548 -409.96576023 -409.96576023 Force two-norm initial, final = 1.20271 1.73217e-07 Force max component initial, final = 1.13934 1.47814e-07 Final line search alpha, max atom move = 1 1.47814e-07 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60131 | 0.60131 | 0.60131 | 0.0 | 82.78 Neigh | 0.035455 | 0.035455 | 0.035455 | 0.0 | 4.88 Comm | 0.022463 | 0.022463 | 0.022463 | 0.0 | 3.09 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.09 Other | | 0.06634 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 975892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975892 -409.86613 -409.86613 404.08224 -107.06207 21.655388 1297.6534 -409.86613 0 975900 -409.8715 -409.8715 374.39978 41.543741 617.77508 463.88053 -409.8715 0 976000 -409.87326 -409.87326 14.112459 14.123875 12.613056 15.600447 -409.87326 0 976100 -409.87326 -409.87326 -1.1182463 -0.99077271 -0.35398868 -2.0099776 -409.87326 0 976200 -409.87326 -409.87326 0.0013909742 -0.07579184 0.086392134 -0.0064273721 -409.87326 0 976274 -409.87326 -409.87326 0.0010706927 0.00035283081 0.00026395646 0.0025952909 -409.87326 0 Loop time of 0.480152 on 1 procs for 382 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.866127284 -409.873263516 -409.873263516 Force two-norm initial, final = 1.17152 3.57818e-06 Force max component initial, final = 1.11149 2.22262e-06 Final line search alpha, max atom move = 1 2.22262e-06 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.387 | 0.387 | 0.387 | 0.0 | 80.60 Neigh | 0.034215 | 0.034215 | 0.034215 | 0.0 | 7.13 Comm | 0.015728 | 0.015728 | 0.015728 | 0.0 | 3.28 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.09 Other | | 0.0427 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 976274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976274 -409.88895 -409.88895 -81.448334 -26.373475 40.310485 -258.28201 -409.88895 0 976300 -409.88917 -409.88917 30.809327 32.176725 32.511726 27.739531 -409.88917 0 976400 -409.88918 -409.88918 -2.547388 -5.7791181 -9.5329327 7.6698869 -409.88918 0 976500 -409.88919 -409.88919 -0.19687729 0.02891318 0.24212592 -0.86167098 -409.88919 0 976600 -409.88919 -409.88919 -0.14990801 -0.13062275 -0.086378444 -0.23272284 -409.88919 0 976700 -409.88919 -409.88919 -0.0013743078 -0.00049980949 -0.00025558126 -0.0033675328 -409.88919 0 976733 -409.88919 -409.88919 3.0871735e-05 -0.0001008628 0.00015553621 3.7941801e-05 -409.88919 0 Loop time of 0.498994 on 1 procs for 459 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.888946798 -409.889186567 -409.889186567 Force two-norm initial, final = 0.232403 8.31622e-07 Force max component initial, final = 0.221306 2.20282e-07 Final line search alpha, max atom move = 1 2.20282e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42045 | 0.42045 | 0.42045 | 0.0 | 84.26 Neigh | 0.018276 | 0.018276 | 0.018276 | 0.0 | 3.66 Comm | 0.014993 | 0.014993 | 0.014993 | 0.0 | 3.00 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.09 Other | | 0.04471 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 976733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976733 -409.80017 -409.80017 350.13284 -145.07071 14.210375 1181.2589 -409.80017 0 976800 -409.80585 -409.80585 56.265142 -21.443637 61.246242 128.99282 -409.80585 0 976900 -409.80595 -409.80595 -1.9969705 -1.5395084 -2.1505333 -2.3008696 -409.80595 0 977000 -409.80595 -409.80595 -0.065875692 -0.39978049 0.0114677 0.19068572 -409.80595 0 977100 -409.80595 -409.80595 -0.0039627299 0.084386898 -0.085285882 -0.010989206 -409.80595 0 977200 -409.80595 -409.80595 -0.0016956095 -0.0046837445 0.00059612663 -0.00099921051 -409.80595 0 977300 -409.80595 -409.80595 6.1956339e-06 5.8849445e-06 6.2202854e-06 6.481672e-06 -409.80595 0 977391 -409.80595 -409.80595 7.9317671e-09 1.3664433e-08 -9.0319181e-09 1.9162786e-08 -409.80595 0 Loop time of 0.74832 on 1 procs for 658 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.800172533 -409.805948283 -409.805948283 Force two-norm initial, final = 1.06868 4.70372e-11 Force max component initial, final = 1.01207 1.64158e-11 Final line search alpha, max atom move = 1 1.64158e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61415 | 0.61415 | 0.61415 | 0.0 | 82.07 Neigh | 0.044777 | 0.044777 | 0.044777 | 0.0 | 5.98 Comm | 0.022999 | 0.022999 | 0.022999 | 0.0 | 3.07 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.09 Other | | 0.06557 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 977391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977391 -409.72905 -409.72905 305.46854 -145.17322 13.265319 1048.3135 -409.72905 0 977400 -409.7325 -409.7325 -284.61575 -590.56569 94.038313 -357.31986 -409.7325 0 977500 -409.73352 -409.73352 0.047308671 0.39078733 0.30345071 -0.55231203 -409.73352 0 977600 -409.73353 -409.73353 -0.44962753 -0.71751772 -0.41036811 -0.22099675 -409.73353 0 977700 -409.73353 -409.73353 -0.19094204 -0.36986238 -0.051197409 -0.15176633 -409.73353 0 977800 -409.73353 -409.73353 -0.0043724197 -0.051449328 -0.029666951 0.067999019 -409.73353 0 977900 -409.73353 -409.73353 0.000682987 0.001249969 0.0010858999 -0.00028690791 -409.73353 0 978000 -409.73353 -409.73353 -0.00011408318 8.0261747e-05 -0.00011222641 -0.00031028488 -409.73353 0 978100 -409.73353 -409.73353 -5.4974202e-07 -4.6732056e-06 2.1471006e-06 8.7687894e-07 -409.73353 0 978200 -409.73353 -409.73353 -1.1672504e-08 -1.7024423e-08 -8.8100028e-09 -9.1830861e-09 -409.73353 0 978201 -409.73353 -409.73353 1.6118927e-08 6.893205e-09 2.4473865e-08 1.698971e-08 -409.73353 0 Loop time of 0.923445 on 1 procs for 810 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.729050719 -409.733527587 -409.733527587 Force two-norm initial, final = 0.949098 3.23954e-11 Force max component initial, final = 0.898448 2.09803e-11 Final line search alpha, max atom move = 1 2.09803e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76908 | 0.76908 | 0.76908 | 0.0 | 83.28 Neigh | 0.04052 | 0.04052 | 0.04052 | 0.0 | 4.39 Comm | 0.027759 | 0.027759 | 0.027759 | 0.0 | 3.01 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.10 Other | | 0.08498 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 978201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978201 -409.66948 -409.66948 254.85932 -130.53195 9.931763 885.17815 -409.66948 0 978300 -409.67265 -409.67265 -0.8992253 -0.9488395 -0.4176777 -1.3311587 -409.67265 0 978400 -409.67266 -409.67266 -0.3834583 -0.90453031 1.6193336 -1.8651782 -409.67266 0 978500 -409.67266 -409.67266 -0.34385968 0.61716369 -0.60177801 -1.0469647 -409.67266 0 978600 -409.67266 -409.67266 0.053504343 0.052976738 0.076911861 0.03062443 -409.67266 0 978700 -409.67266 -409.67266 6.6274038e-05 -0.0024175658 -0.00096994896 0.0035863368 -409.67266 0 978800 -409.67266 -409.67266 -0.0011161723 -0.002383807 -0.0024285447 0.001463835 -409.67266 0 978900 -409.67266 -409.67266 -2.6133301e-05 -2.2379826e-05 -3.4699695e-05 -2.1320381e-05 -409.67266 0 979000 -409.67266 -409.67266 -5.8572618e-09 -1.2548267e-08 -1.6209585e-08 1.1186066e-08 -409.67266 0 979016 -409.67266 -409.67266 6.0896236e-10 -3.9003229e-09 5.6083444e-09 1.1886567e-10 -409.67266 0 Loop time of 0.892909 on 1 procs for 815 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 = -409.66947587 -409.672655892 -409.672655892 Force two-norm initial, final = 0.802035 9.62804e-12 Force max component initial, final = 0.758846 4.80895e-12 Final line search alpha, max atom move = 1 4.80895e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74881 | 0.74881 | 0.74881 | 0.0 | 83.86 Neigh | 0.027751 | 0.027751 | 0.027751 | 0.0 | 3.11 Comm | 0.02569 | 0.02569 | 0.02569 | 0.0 | 2.88 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.10 Other | | 0.08959 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 979016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979016 -409.62121 -409.62121 208.15227 -93.89854 6.3924921 711.96286 -409.62121 0 979100 -409.62327 -409.62327 7.0064323 6.5640327 3.7841045 10.67116 -409.62327 0 979200 -409.62328 -409.62328 0.56326036 0.96052643 -1.0511206 1.7803753 -409.62328 0 979300 -409.62328 -409.62328 0.1260034 0.2768997 -0.044369582 0.14548007 -409.62328 0 979400 -409.62328 -409.62328 -0.00040122497 0.0062836638 -0.0064843212 -0.0010030175 -409.62328 0 979500 -409.62328 -409.62328 -2.8986459e-06 -2.8196709e-06 -3.0261595e-06 -2.8501074e-06 -409.62328 0 979600 -409.62328 -409.62328 -1.4915585e-08 -8.0996619e-08 -4.517979e-08 8.1429655e-08 -409.62328 0 Loop time of 0.714674 on 1 procs for 584 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 = -409.621212696 -409.623281755 -409.623281755 Force two-norm initial, final = 0.643934 1.07396e-10 Force max component initial, final = 0.610497 6.98196e-11 Final line search alpha, max atom move = 1 6.98196e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59424 | 0.59424 | 0.59424 | 0.0 | 83.15 Neigh | 0.036514 | 0.036514 | 0.036514 | 0.0 | 5.11 Comm | 0.020909 | 0.020909 | 0.020909 | 0.0 | 2.93 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.08 Other | | 0.06229 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 979600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979600 -409.58416 -409.58416 165.78033 -43.855066 4.3001544 536.89591 -409.58416 0 979700 -409.58536 -409.58536 -7.4655413 -7.1225978 -11.833443 -3.4405833 -409.58536 0 979800 -409.58536 -409.58536 1.5525142 1.490768 1.650292 1.5164826 -409.58536 0 979900 -409.58536 -409.58536 -0.074997297 -0.096753634 -0.064150243 -0.064088015 -409.58536 0 979906 -409.58536 -409.58536 -0.0050232432 -0.036518893 0.086186905 -0.064737742 -409.58536 0 Loop time of 0.372366 on 1 procs for 306 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 = -409.584162317 -409.585358274 -409.585358274 Force two-norm initial, final = 0.483573 9.94089e-05 Force max component initial, final = 0.46047 7.39298e-05 Final line search alpha, max atom move = 1 7.39298e-05 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30751 | 0.30751 | 0.30751 | 0.0 | 82.58 Neigh | 0.021723 | 0.021723 | 0.021723 | 0.0 | 5.83 Comm | 0.010948 | 0.010948 | 0.010948 | 0.0 | 2.94 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.08 Other | | 0.03179 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 979906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979906 -409.55878 -409.55878 118.88367 -5.0677951 2.2179811 359.50082 -409.55878 0 980000 -409.55933 -409.55933 -0.1352623 -2.3339828 1.1671533 0.76104254 -409.55933 0 980100 -409.55933 -409.55933 0.15321906 0.29620139 0.12421852 0.039237254 -409.55933 0 980195 -409.55933 -409.55933 -0.043521224 -0.01393077 -0.053070365 -0.063562539 -409.55933 0 Loop time of 0.360917 on 1 procs for 289 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 = -409.55878232 -409.559334641 -409.559334641 Force two-norm initial, final = 0.323232 7.23465e-05 Force max component initial, final = 0.308375 5.45222e-05 Final line search alpha, max atom move = 1 5.45222e-05 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29008 | 0.29008 | 0.29008 | 0.0 | 80.37 Neigh | 0.027093 | 0.027093 | 0.027093 | 0.0 | 7.51 Comm | 0.010897 | 0.010897 | 0.010897 | 0.0 | 3.02 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.09 Other | | 0.03247 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 980195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980195 -409.546 -409.546 62.917392 11.319334 -2.9762531 180.4091 -409.546 0 980200 -409.5461 -409.5461 -48.57345 -44.922884 -28.434303 -72.363164 -409.5461 0 980300 -409.54614 -409.54614 -0.67706745 -2.1279939 0.78204654 -0.68525497 -409.54614 0 980400 -409.54614 -409.54614 0.044393518 0.32211146 0.44515751 -0.63408842 -409.54614 0 980500 -409.54615 -409.54615 0.15655185 0.24141794 0.05770981 0.17052779 -409.54615 0 980600 -409.54615 -409.54615 0.0268586 -0.058453702 0.05194955 0.087079951 -409.54615 0 980700 -409.54615 -409.54615 3.4226581e-05 -0.00012622017 0.00016777253 6.1127388e-05 -409.54615 0 980800 -409.54615 -409.54615 5.1247274e-06 8.9199847e-06 9.4926258e-06 -3.0384283e-06 -409.54615 0 980872 -409.54615 -409.54615 2.6274624e-09 7.2662334e-09 4.2402362e-09 -3.6240825e-09 -409.54615 0 Loop time of 0.770625 on 1 procs for 677 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 = -409.545996621 -409.546145058 -409.546145058 Force two-norm initial, final = 0.162949 1.82651e-11 Force max component initial, final = 0.15477 6.2339e-12 Final line search alpha, max atom move = 1 6.2339e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66101 | 0.66101 | 0.66101 | 0.0 | 85.78 Neigh | 0.0167 | 0.0167 | 0.0167 | 0.0 | 2.17 Comm | 0.023182 | 0.023182 | 0.023182 | 0.0 | 3.01 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.13 Other | | 0.06859 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 980872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980872 -409.54652 -409.54652 2.2958203 14.738144 -11.151856 3.3011728 -409.54652 0 980900 -409.54653 -409.54653 0.47323449 1.1748821 1.5222536 -1.2774323 -409.54653 0 981000 -409.54653 -409.54653 0.20623462 0.34888448 -0.091417899 0.36123728 -409.54653 0 981100 -409.54653 -409.54653 0.21900506 0.19992819 0.33240655 0.12468043 -409.54653 0 981200 -409.54653 -409.54653 0.0031075884 -0.024258073 0.053954007 -0.020373169 -409.54653 0 981300 -409.54653 -409.54653 -0.00035632406 -0.00022085818 -0.0011317105 0.00028359652 -409.54653 0 981400 -409.54653 -409.54653 -4.102231e-08 -5.0144052e-08 3.7479504e-08 -1.1040238e-07 -409.54653 0 981456 -409.54653 -409.54653 5.3113083e-09 5.6225645e-09 5.6190382e-09 4.6923222e-09 -409.54653 0 Loop time of 0.676167 on 1 procs for 584 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 = -409.546520966 -409.546530541 -409.546530541 Force two-norm initial, final = 0.0206973 9.47377e-12 Force max component initial, final = 0.0126443 4.82374e-12 Final line search alpha, max atom move = 1 4.82374e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59267 | 0.59267 | 0.59267 | 0.0 | 87.65 Neigh | 0.0013099 | 0.0013099 | 0.0013099 | 0.0 | 0.19 Comm | 0.018823 | 0.018823 | 0.018823 | 0.0 | 2.78 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.09 Other | | 0.06261 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 981456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981456 -409.56017 -409.56017 -57.972601 14.523824 -18.592204 -169.84942 -409.56017 0 981500 -409.56031 -409.56031 -4.47385 0.30853142 -11.09796 -2.6321213 -409.56031 0 981600 -409.56031 -409.56031 0.01464564 -1.0130397 0.88530011 0.17167655 -409.56031 0 981700 -409.56031 -409.56031 0.25959905 -0.38454556 1.0172319 0.14611083 -409.56031 0 981800 -409.56031 -409.56031 -0.35241008 -0.53981833 0.55988691 -1.0772988 -409.56031 0 981900 -409.56031 -409.56031 0.00085769695 -0.00028470529 0.0014553571 0.001402439 -409.56031 0 982000 -409.56031 -409.56031 3.3020968e-05 -3.5209784e-05 -5.0962867e-05 0.00018523555 -409.56031 0 982100 -409.56031 -409.56031 6.0154335e-07 2.245657e-06 -2.7834645e-06 2.3424375e-06 -409.56031 0 982184 -409.56031 -409.56031 1.1977672e-08 1.1139966e-08 -9.2899661e-09 3.4083015e-08 -409.56031 0 Loop time of 0.847831 on 1 procs for 728 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.560169315 -409.560310194 -409.560310194 Force two-norm initial, final = 0.154939 3.56814e-11 Force max component initial, final = 0.14572 2.92411e-11 Final line search alpha, max atom move = 1 2.92411e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7198 | 0.7198 | 0.7198 | 0.0 | 84.90 Neigh | 0.012111 | 0.012111 | 0.012111 | 0.0 | 1.43 Comm | 0.022749 | 0.022749 | 0.022749 | 0.0 | 2.68 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.09 Other | | 0.09224 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 982184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982184 -409.58594 -409.58594 -112.92534 22.415567 -21.567729 -339.62386 -409.58594 0 982200 -409.58641 -409.58641 -5.8752035 -15.225436 -9.849287 7.4491124 -409.58641 0 982300 -409.58646 -409.58646 0.15955804 -20.692221 11.794021 9.3768737 -409.58646 0 982400 -409.58646 -409.58646 0.19993525 0.2357944 0.57284236 -0.20883102 -409.58646 0 982500 -409.58646 -409.58646 0.089423084 0.3743811 0.080423206 -0.18653505 -409.58646 0 982600 -409.58646 -409.58646 0.0072613414 0.011871911 0.013392221 -0.0034801082 -409.58646 0 982700 -409.58646 -409.58646 -0.00087398825 -0.0039789501 -0.0012832276 0.002640213 -409.58646 0 982800 -409.58646 -409.58646 1.4110722e-05 3.0158406e-05 6.5576069e-06 5.6161535e-06 -409.58646 0 982863 -409.58646 -409.58646 -1.4211039e-06 -1.3902561e-06 6.7141189e-07 -3.5444674e-06 -409.58646 0 Loop time of 0.842927 on 1 procs for 679 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.585937218 -409.586464381 -409.586464381 Force two-norm initial, final = 0.306915 3.4741e-09 Force max component initial, final = 0.291359 3.0408e-09 Final line search alpha, max atom move = 1 3.0408e-09 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69273 | 0.69273 | 0.69273 | 0.0 | 82.18 Neigh | 0.028252 | 0.028252 | 0.028252 | 0.0 | 3.35 Comm | 0.027297 | 0.027297 | 0.027297 | 0.0 | 3.24 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.09 Other | | 0.09379 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982863 -409.62288 -409.62288 -159.93732 50.801096 -20.951425 -509.66163 -409.62288 0 982900 -409.62399 -409.62399 -3.8967554 -5.3693269 -5.3377028 -0.98323645 -409.62399 0 983000 -409.62404 -409.62404 0.068705153 -0.18623068 0.3365164 0.05582974 -409.62404 0 983100 -409.62404 -409.62404 -0.08048424 -0.06604467 -0.12916296 -0.046245086 -409.62404 0 983200 -409.62404 -409.62404 -0.068757457 -0.29384786 0.041650836 0.045924652 -409.62404 0 983300 -409.62404 -409.62404 0.00019729063 0.00025391121 0.0024665731 -0.0021286124 -409.62404 0 983400 -409.62404 -409.62404 -0.00010674198 0.00098925046 -0.0012889194 -2.0557044e-05 -409.62404 0 983413 -409.62404 -409.62404 -7.4656495e-06 2.4915696e-05 -8.0777464e-05 3.346482e-05 -409.62404 0 Loop time of 0.642205 on 1 procs for 550 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 = -409.622880689 -409.624036916 -409.624036916 Force two-norm initial, final = 0.459907 1.4189e-07 Force max component initial, final = 0.437185 6.92807e-08 Final line search alpha, max atom move = 1 6.92807e-08 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54888 | 0.54888 | 0.54888 | 0.0 | 85.47 Neigh | 0.01838 | 0.01838 | 0.01838 | 0.0 | 2.86 Comm | 0.017796 | 0.017796 | 0.017796 | 0.0 | 2.77 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.09 Other | | 0.05646 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983413 -409.67088 -409.67088 -205.98664 87.875022 -20.342976 -685.49198 -409.67088 0 983500 -409.67293 -409.67293 5.0281468 8.4054195 0.44731051 6.2317105 -409.67293 0 983600 -409.67293 -409.67293 -0.17234137 0.67288396 -0.90286499 -0.28704308 -409.67293 0 983700 -409.67293 -409.67293 0.012710437 0.71303371 0.32909126 -1.0039937 -409.67293 0 983800 -409.67293 -409.67293 0.4845678 0.41649437 0.77492812 0.26228092 -409.67293 0 983900 -409.67293 -409.67293 0.00021253621 1.2547108e-05 6.5696586e-05 0.00055936494 -409.67293 0 983931 -409.67293 -409.67293 -0.00024549745 -0.00060475971 -5.6885135e-05 -7.4847507e-05 -409.67293 0 Loop time of 0.630746 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 = -409.670879601 -409.672931662 -409.672931662 Force two-norm initial, final = 0.618463 5.45963e-07 Force max component initial, final = 0.587919 5.18523e-07 Final line search alpha, max atom move = 1 5.18523e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50961 | 0.50961 | 0.50961 | 0.0 | 80.79 Neigh | 0.048218 | 0.048218 | 0.048218 | 0.0 | 7.64 Comm | 0.01853 | 0.01853 | 0.01853 | 0.0 | 2.94 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.03 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.09 Other | | 0.05362 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 983931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983931 -409.73063 -409.73063 -258.01211 110.63805 -22.034588 -862.63979 -409.73063 0 984000 -409.73379 -409.73379 17.72795 29.583821 18.830593 4.7694366 -409.73379 0 984100 -409.73386 -409.73386 0.49834074 0.73590278 0.30710173 0.45201772 -409.73386 0 984200 -409.73386 -409.73386 -0.96792518 -2.2874729 -0.93828897 0.32198632 -409.73386 0 984300 -409.73386 -409.73386 1.780862 1.6336938 1.61241 2.0964823 -409.73386 0 984400 -409.73386 -409.73386 -0.0072225201 0.004599184 -0.0071886047 -0.01907814 -409.73386 0 984500 -409.73386 -409.73386 -0.00054169584 -0.00078716246 -0.00041532122 -0.00042260384 -409.73386 0 984600 -409.73386 -409.73386 -3.8102454e-06 -1.0902498e-05 -2.5229736e-06 1.9947354e-06 -409.73386 0 984700 -409.73386 -409.73386 1.221129e-07 1.0430916e-07 1.8302042e-07 7.9009138e-08 -409.73386 0 984800 -409.73386 -409.73386 3.0373584e-09 1.5838025e-09 -1.1397657e-09 8.6680384e-09 -409.73386 0 984854 -409.73386 -409.73386 1.6275994e-09 5.3039484e-10 2.4434247e-10 4.1080609e-09 -409.73386 0 Loop time of 1.10936 on 1 procs for 923 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.730632746 -409.733860286 -409.733860286 Force two-norm initial, final = 0.7768 5.15244e-12 Force max component initial, final = 0.739698 3.52295e-12 Final line search alpha, max atom move = 1 3.52295e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89521 | 0.89521 | 0.89521 | 0.0 | 80.70 Neigh | 0.066947 | 0.066947 | 0.066947 | 0.0 | 6.03 Comm | 0.030506 | 0.030506 | 0.030506 | 0.0 | 2.75 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 0.09 Other | | 0.1155 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 984854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984854 -409.80299 -409.80299 -310.96656 113.9883 -24.907757 -1021.9802 -409.80299 0 984900 -409.80737 -409.80737 -18.420388 -28.53081 -1.9331015 -24.797253 -409.80737 0 985000 -409.80756 -409.80756 1.9971804 2.4191371 2.6605438 0.91186033 -409.80756 0 985100 -409.80756 -409.80756 -0.063329944 -0.024570526 -0.03261007 -0.13280923 -409.80756 0 985140 -409.80756 -409.80756 -0.0010219406 -0.0058377724 -0.0015646605 0.0043366113 -409.80756 0 Loop time of 0.346199 on 1 procs for 286 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 = -409.802988355 -409.807560747 -409.807560747 Force two-norm initial, final = 0.918235 2.58114e-05 Force max component initial, final = 0.8761 5.76475e-06 Final line search alpha, max atom move = 1 5.76475e-06 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27608 | 0.27608 | 0.27608 | 0.0 | 79.75 Neigh | 0.028242 | 0.028242 | 0.028242 | 0.0 | 8.16 Comm | 0.012311 | 0.012311 | 0.012311 | 0.0 | 3.56 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.08 Other | | 0.02921 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985140 -409.88788 -409.88788 -352.82046 108.60461 -25.578844 -1141.4871 -409.88788 0 985200 -409.89359 -409.89359 41.610143 0.30962895 15.143682 109.37712 -409.89359 0 985300 -409.89372 -409.89372 1.2905096 2.5776913 -1.7337637 3.0276012 -409.89372 0 985400 -409.89372 -409.89372 2.1090166 6.1721825 0.6684667 -0.51359951 -409.89372 0 985500 -409.89373 -409.89373 -1.8341393 -1.2459012 -1.4889381 -2.7675787 -409.89373 0 985600 -409.89373 -409.89373 -0.00039237182 -0.052296799 0.20799499 -0.15687531 -409.89373 0 985638 -409.89373 -409.89373 0.047741546 -0.030747065 0.088846975 0.085124729 -409.89373 0 Loop time of 0.583816 on 1 procs for 498 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.887879077 -409.893726535 -409.893726535 Force two-norm initial, final = 1.02505 0.000114054 Force max component initial, final = 0.978243 7.61165e-05 Final line search alpha, max atom move = 1 7.61165e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47244 | 0.47244 | 0.47244 | 0.0 | 80.92 Neigh | 0.043139 | 0.043139 | 0.043139 | 0.0 | 7.39 Comm | 0.018082 | 0.018082 | 0.018082 | 0.0 | 3.10 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.09 Other | | 0.04951 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 985638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985638 -409.98365 -409.98365 -380.16845 94.387565 -23.912438 -1210.9805 -409.98365 0 985700 -409.99036 -409.99036 -11.609802 -7.0746415 -4.6235754 -23.131188 -409.99036 0 985800 -409.99048 -409.99048 -1.5983016 -0.64295377 -1.4211858 -2.7307653 -409.99048 0 985900 -409.99048 -409.99048 -1.09097 1.6208428 -2.727904 -2.1658487 -409.99048 0 986000 -409.99048 -409.99048 0.33501381 0.45706652 0.09989799 0.44807693 -409.99048 0 986100 -409.99048 -409.99048 -0.034866324 -0.036476336 -0.037915305 -0.030207332 -409.99048 0 986200 -409.99048 -409.99048 6.1575564e-06 -1.9242166e-06 1.7287654e-05 3.109232e-06 -409.99048 0 986300 -409.99048 -409.99048 -3.4349578e-08 -1.7822464e-07 -2.5222692e-07 3.2740283e-07 -409.99048 0 986366 -409.99048 -409.99048 -3.1132156e-08 -1.9611917e-08 -2.7670779e-08 -4.6113772e-08 -409.99048 0 Loop time of 0.870467 on 1 procs for 728 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 = -409.983649696 -409.99048179 -409.99048179 Force two-norm initial, final = 1.08825 1.08578e-10 Force max component initial, final = 1.03744 3.95126e-11 Final line search alpha, max atom move = 1 3.95126e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72159 | 0.72159 | 0.72159 | 0.0 | 82.90 Neigh | 0.045485 | 0.045485 | 0.045485 | 0.0 | 5.23 Comm | 0.025928 | 0.025928 | 0.025928 | 0.0 | 2.98 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.09 Other | | 0.07654 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 986366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986366 -410.08701 -410.08701 -392.17306 66.934557 -15.356036 -1228.0977 -410.08701 0 986400 -410.09391 -410.09391 6.7087708 -46.051517 -64.965302 131.14313 -410.09391 0 986500 -410.09435 -410.09435 7.2601968 9.7976643 10.431621 1.551305 -410.09435 0 986600 -410.09436 -410.09436 -0.048093579 2.0214809 -3.6631106 1.497349 -410.09436 0 986700 -410.09436 -410.09436 0.38308872 -3.2471382 1.3236204 3.072784 -410.09436 0 986800 -410.09436 -410.09436 -0.75682751 -0.69410779 -1.3465186 -0.22985612 -410.09436 0 986900 -410.09436 -410.09436 0.00028497055 0.00021174021 0.0012478666 -0.00060469518 -410.09436 0 987000 -410.09436 -410.09436 -1.1320095e-06 -2.0566097e-05 -1.9132717e-05 3.6302786e-05 -410.09436 0 987100 -410.09436 -410.09436 -2.6318529e-08 -1.9750916e-07 1.2287652e-07 -4.3229499e-09 -410.09436 0 987181 -410.09436 -410.09436 3.9842162e-08 7.1940303e-08 -4.2934668e-10 4.801553e-08 -410.09436 0 Loop time of 0.91592 on 1 procs for 815 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.087014485 -410.094362091 -410.094362091 Force two-norm initial, final = 1.10496 7.60955e-11 Force max component initial, final = 1.05173 6.15745e-11 Final line search alpha, max atom move = 1 6.15745e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77271 | 0.77271 | 0.77271 | 0.0 | 84.36 Neigh | 0.034655 | 0.034655 | 0.034655 | 0.0 | 3.78 Comm | 0.026895 | 0.026895 | 0.026895 | 0.0 | 2.94 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.09 Other | | 0.08063 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987181 -410.19297 -410.19297 -381.30569 32.723569 10.275491 -1186.9161 -410.19297 0 987200 -410.1993 -410.1993 137.34587 181.35983 122.17312 108.50464 -410.1993 0 987300 -410.20013 -410.20013 -1.9459402 3.1068537 -7.9515959 -0.99307847 -410.20013 0 987400 -410.20016 -410.20016 1.116796 1.7419338 2.1042719 -0.49581781 -410.20016 0 987500 -410.20016 -410.20016 -0.21521319 1.0917508 -1.8471728 0.10978246 -410.20016 0 987600 -410.20016 -410.20016 0.27696676 -0.084474724 0.46170779 0.45366723 -410.20016 0 987700 -410.20016 -410.20016 0.048430835 0.032558985 0.015149382 0.097584139 -410.20016 0 987800 -410.20016 -410.20016 0.041078638 0.025357299 0.077040374 0.020838241 -410.20016 0 987900 -410.20016 -410.20016 0.053946357 0.0393222 0.063227439 0.059289431 -410.20016 0 988000 -410.20016 -410.20016 1.4820974e-06 2.1209248e-05 1.0175763e-05 -2.6938719e-05 -410.20016 0 988100 -410.20016 -410.20016 1.1419057e-08 -8.0829117e-08 2.6037645e-08 8.9048643e-08 -410.20016 0 988118 -410.20016 -410.20016 3.9375648e-09 1.0609128e-08 -7.2753216e-09 8.4788875e-09 -410.20016 0 Loop time of 1.07077 on 1 procs for 937 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 = -410.192968055 -410.200158024 -410.200158024 Force two-norm initial, final = 1.06982 4.07601e-11 Force max component initial, final = 1.01611 9.13882e-12 Final line search alpha, max atom move = 1 9.13882e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88894 | 0.88894 | 0.88894 | 0.0 | 83.02 Neigh | 0.058092 | 0.058092 | 0.058092 | 0.0 | 5.43 Comm | 0.031786 | 0.031786 | 0.031786 | 0.0 | 2.97 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.09 Other | | 0.09075 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 988118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988118 -410.29471 -410.29471 -345.31124 -8.7746603 54.869204 -1082.0283 -410.29471 0 988200 -410.3009 -410.3009 1.8980044 7.7614208 -2.4784681 0.41106059 -410.3009 0 988300 -410.30096 -410.30096 0.10302643 3.8862381 2.9270903 -6.5042491 -410.30096 0 988400 -410.30096 -410.30096 0.6280108 -0.21631058 2.1439534 -0.04361046 -410.30096 0 988500 -410.30096 -410.30096 -0.025564007 0.025056764 0.020024453 -0.12177324 -410.30096 0 988600 -410.30096 -410.30096 -0.00011862192 0.0023538206 -0.0019367456 -0.00077294074 -410.30096 0 988700 -410.30096 -410.30096 -5.3762861e-06 -2.4241022e-05 2.8223423e-05 -2.0111258e-05 -410.30096 0 988753 -410.30096 -410.30096 -2.9511074e-08 8.2388191e-08 5.5274498e-07 -7.236664e-07 -410.30096 0 Loop time of 0.79269 on 1 procs for 635 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 = -410.294709164 -410.300959377 -410.300959377 Force two-norm initial, final = 0.978674 8.22351e-10 Force max component initial, final = 0.926013 6.19462e-10 Final line search alpha, max atom move = 1 6.19462e-10 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64809 | 0.64809 | 0.64809 | 0.0 | 81.76 Neigh | 0.051004 | 0.051004 | 0.051004 | 0.0 | 6.43 Comm | 0.023953 | 0.023953 | 0.023953 | 0.0 | 3.02 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.09 Other | | 0.06882 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 988753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988753 -410.38428 -410.38428 -287.3962 -63.435864 112.38374 -911.13648 -410.38428 0 988800 -410.38879 -410.38879 -2.7193627 -7.6025123 -5.1971962 4.6416204 -410.38879 0 988900 -410.3889 -410.3889 2.3259947 4.5946327 2.5199885 -0.13663719 -410.3889 0 989000 -410.3889 -410.3889 -0.1020479 0.13178933 -0.44431627 0.0063832469 -410.3889 0 989100 -410.3889 -410.3889 -0.068985668 0.027483154 -0.15124226 -0.083197898 -410.3889 0 989200 -410.3889 -410.3889 -0.00011416103 -7.960136e-05 -0.00039013427 0.00012725254 -410.3889 0 989300 -410.3889 -410.3889 7.5010308e-07 3.139827e-06 -3.8639742e-07 -5.0312032e-07 -410.3889 0 989400 -410.3889 -410.3889 -6.3892737e-09 -1.0271425e-07 4.3146967e-08 4.0399459e-08 -410.3889 0 989474 -410.3889 -410.3889 1.4776311e-08 1.9089742e-08 4.3686619e-09 2.087053e-08 -410.3889 0 Loop time of 0.835234 on 1 procs for 721 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 = -410.384278641 -410.388902606 -410.388902606 Force two-norm initial, final = 0.832601 2.46649e-11 Force max component initial, final = 0.77954 1.786e-11 Final line search alpha, max atom move = 1 1.786e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7085 | 0.7085 | 0.7085 | 0.0 | 84.83 Neigh | 0.027778 | 0.027778 | 0.027778 | 0.0 | 3.33 Comm | 0.024041 | 0.024041 | 0.024041 | 0.0 | 2.88 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.09 Other | | 0.074 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 989474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989474 -410.45389 -410.45389 -211.15639 -130.5734 175.16605 -678.06182 -410.45389 0 989500 -410.45639 -410.45639 19.54618 -82.283049 32.366853 108.55474 -410.45639 0 989600 -410.45656 -410.45656 -1.863005 0.86544042 -5.0464916 -1.407964 -410.45656 0 989700 -410.45657 -410.45657 0.0056210537 0.080298714 -0.21016998 0.14673443 -410.45657 0 989800 -410.45657 -410.45657 -0.078248921 -0.11891649 -0.026483593 -0.089346674 -410.45657 0 989900 -410.45657 -410.45657 -0.00038706681 -0.00032897766 -0.00048152952 -0.00035069325 -410.45657 0 990000 -410.45657 -410.45657 -1.7842199e-07 -2.5633599e-07 -4.5539469e-07 1.764647e-07 -410.45657 0 990086 -410.45657 -410.45657 2.8463527e-09 1.5518926e-08 8.7293677e-09 -1.5709235e-08 -410.45657 0 Loop time of 0.717123 on 1 procs for 612 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 = -410.453886729 -410.456568951 -410.456568951 Force two-norm initial, final = 0.643733 2.23303e-11 Force max component initial, final = 0.579995 1.34396e-11 Final line search alpha, max atom move = 1 1.34396e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6028 | 0.6028 | 0.6028 | 0.0 | 84.06 Neigh | 0.02898 | 0.02898 | 0.02898 | 0.0 | 4.04 Comm | 0.021785 | 0.021785 | 0.021785 | 0.0 | 3.04 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.09 Other | | 0.06276 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 990086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990086 -410.49774 -410.49774 -122.41602 -202.40552 235.47467 -400.31721 -410.49774 0 990100 -410.49866 -410.49866 -39.388758 -3.8700264 -37.111527 -77.184719 -410.49866 0 990200 -410.49876 -410.49876 3.1798683 5.9788907 2.6710556 0.88965866 -410.49876 0 990300 -410.49876 -410.49876 -0.2027044 2.6591526 -1.8028745 -1.4643914 -410.49876 0 990400 -410.49876 -410.49876 1.0274036 0.92252504 1.7390579 0.42062783 -410.49876 0 990500 -410.49876 -410.49876 -0.1153546 -0.092962491 -0.14021743 -0.11288387 -410.49876 0 990600 -410.49876 -410.49876 -7.2928153e-05 -0.0012121494 -0.00043025447 0.0014236194 -410.49876 0 990700 -410.49876 -410.49876 2.5916045e-05 2.6990351e-05 2.3413964e-05 2.7343821e-05 -410.49876 0 990787 -410.49876 -410.49876 -1.1091807e-07 3.5265363e-07 4.537387e-09 -6.8994523e-07 -410.49876 0 Loop time of 0.794892 on 1 procs for 701 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.497735908 -410.498764832 -410.498764832 Force two-norm initial, final = 0.45205 6.6753e-10 Force max component initial, final = 0.342364 5.90128e-10 Final line search alpha, max atom move = 1 5.90128e-10 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67916 | 0.67916 | 0.67916 | 0.0 | 85.44 Neigh | 0.021066 | 0.021066 | 0.021066 | 0.0 | 2.65 Comm | 0.022654 | 0.022654 | 0.022654 | 0.0 | 2.85 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.09 Other | | 0.0711 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 43 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 : 990787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990787 -410.51386 -410.51386 -34.050822 -269.94022 283.86548 -116.07773 -410.51386 0 990800 -410.51402 -410.51402 -0.61071311 0.21739043 -0.96933359 -1.0801962 -410.51402 0 990900 -410.51404 -410.51404 1.5184724 -0.19516063 3.0026416 1.7479362 -410.51404 0 991000 -410.51404 -410.51404 1.2097936 1.2633933 0.17200406 2.1939833 -410.51404 0 991100 -410.51404 -410.51404 0.64320131 0.43678916 1.4190561 0.073758636 -410.51404 0 991200 -410.51404 -410.51404 -0.0066505262 -0.029917193 -0.006768812 0.016734426 -410.51404 0 991300 -410.51404 -410.51404 -0.0016850359 -0.0054187664 -0.00040539817 0.00076905674 -410.51404 0 991400 -410.51404 -410.51404 2.7179951e-05 5.6521328e-05 1.9092531e-05 5.9259938e-06 -410.51404 0 991419 -410.51404 -410.51404 -4.0278876e-06 4.6427724e-06 3.2147293e-06 -1.9941164e-05 -410.51404 0 Loop time of 1.12355 on 1 procs for 632 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.513856626 -410.514037572 -410.514037572 Force two-norm initial, final = 0.352625 4.52544e-08 Force max component initial, final = 0.242748 1.70533e-08 Final line search alpha, max atom move = 1 1.70533e-08 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92906 | 0.92906 | 0.92906 | 0.0 | 82.69 Neigh | 0.0089397 | 0.0089397 | 0.0089397 | 0.0 | 0.80 Comm | 0.067557 | 0.067557 | 0.067557 | 0.0 | 6.01 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.06 Other | | 0.1172 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19754 ave 19754 max 19754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19754 Ave neighs/atom = 170.293 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 : 991419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991419 -410.50477 -410.50477 38.618527 -325.23506 312.59629 128.49434 -410.50477 0 991500 -410.50494 -410.50494 -1.5786975 3.137763 -4.3708211 -3.5030345 -410.50494 0 991600 -410.50494 -410.50494 -0.23739688 -0.46587241 0.084527395 -0.33084562 -410.50494 0 991700 -410.50494 -410.50494 -0.010258158 -0.0014491399 -0.004156665 -0.02516867 -410.50494 0 991800 -410.50494 -410.50494 -0.0022524521 0.021850642 -0.0020976521 -0.026510347 -410.50494 0 991900 -410.50494 -410.50494 -0.0001497319 -8.6990058e-05 -0.0002207726 -0.00014143304 -410.50494 0 992000 -410.50494 -410.50494 -1.984505e-06 -1.8825592e-06 -2.0026962e-06 -2.0682596e-06 -410.50494 0 992009 -410.50494 -410.50494 -6.267795e-08 -3.5230065e-07 1.6729017e-07 -3.0233712e-09 -410.50494 0 Loop time of 0.794794 on 1 procs for 590 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.504772349 -410.504941744 -410.504941744 Force two-norm initial, final = 0.403048 4.92377e-10 Force max component initial, final = 0.278118 3.01358e-10 Final line search alpha, max atom move = 1 3.01358e-10 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64536 | 0.64536 | 0.64536 | 0.0 | 81.20 Neigh | 0.0046473 | 0.0046473 | 0.0046473 | 0.0 | 0.58 Comm | 0.053087 | 0.053087 | 0.053087 | 0.0 | 6.68 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.07 Other | | 0.09101 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19770 ave 19770 max 19770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19770 Ave neighs/atom = 170.431 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992009 -410.4763 -410.4763 88.563563 -359.09532 320.05018 304.73583 -410.4763 0 992100 -410.47689 -410.47689 -0.37110523 -0.35170957 -0.66449682 -0.09710931 -410.47689 0 992200 -410.47689 -410.47689 0.69456118 0.5183006 0.36730028 1.1980826 -410.47689 0 992300 -410.47689 -410.47689 -0.0012920935 -0.020337951 0.0048162671 0.011645403 -410.47689 0 992400 -410.47689 -410.47689 -0.00056093343 -0.00055741471 -0.00057741136 -0.00054797422 -410.47689 0 992500 -410.47689 -410.47689 -1.3794469e-07 -7.966843e-08 -1.860136e-07 -1.4815204e-07 -410.47689 0 992535 -410.47689 -410.47689 -3.7219743e-08 -2.4124623e-08 -5.5880307e-08 -3.1654299e-08 -410.47689 0 Loop time of 0.531828 on 1 procs for 526 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 = -410.476300245 -410.476888946 -410.476888946 Force two-norm initial, final = 0.495976 6.11647e-11 Force max component initial, final = 0.307082 4.77779e-11 Final line search alpha, max atom move = 1 4.77779e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.452 | 0.452 | 0.452 | 0.0 | 84.99 Neigh | 0.019881 | 0.019881 | 0.019881 | 0.0 | 3.74 Comm | 0.014579 | 0.014579 | 0.014579 | 0.0 | 2.74 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.09 Other | | 0.04479 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19754 ave 19754 max 19754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19754 Ave neighs/atom = 170.293 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 : 992535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992535 -410.43552 -410.43552 119.61979 -361.98767 307.90585 412.9412 -410.43552 0 992600 -410.43652 -410.43652 -2.64302 -10.544109 2.1111948 0.50385425 -410.43652 0 992700 -410.43653 -410.43653 -0.44179912 -0.33615028 -0.35963804 -0.62960904 -410.43653 0 992800 -410.43653 -410.43653 -0.043303892 -0.072865279 -0.027239395 -0.029807003 -410.43653 0 992810 -410.43653 -410.43653 -0.065241574 -0.028878332 -0.076418517 -0.090427874 -410.43653 0 Loop time of 0.284447 on 1 procs for 275 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.435521612 -410.436531272 -410.436531272 Force two-norm initial, final = 0.553866 0.000104529 Force max component initial, final = 0.35315 7.73258e-05 Final line search alpha, max atom move = 1 7.73258e-05 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23529 | 0.23529 | 0.23529 | 0.0 | 82.72 Neigh | 0.016466 | 0.016466 | 0.016466 | 0.0 | 5.79 Comm | 0.0087955 | 0.0087955 | 0.0087955 | 0.0 | 3.09 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.08 Other | | 0.02359 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19770 ave 19770 max 19770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19770 Ave neighs/atom = 170.431 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 : 992810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992810 -410.38933 -410.38933 141.91465 -322.36094 279.94977 468.15512 -410.38933 0 992900 -410.39055 -410.39055 -2.2073625 -4.0881734 -1.3522661 -1.1816479 -410.39055 0 993000 -410.39055 -410.39055 -0.84761347 0.13187942 -1.2538022 -1.4209176 -410.39055 0 993100 -410.39055 -410.39055 -0.28963463 0.094545537 -0.912071 -0.051378418 -410.39055 0 993200 -410.39055 -410.39055 0.00031556321 0.00025519792 0.00073306392 -4.1572199e-05 -410.39055 0 993300 -410.39055 -410.39055 4.0166146e-05 8.7195127e-05 3.6287923e-05 -2.9846111e-06 -410.39055 0 993400 -410.39055 -410.39055 4.3570396e-08 -7.8562222e-08 5.7969563e-08 1.5130385e-07 -410.39055 0 993429 -410.39055 -410.39055 -1.4242634e-08 5.8059365e-09 -2.0981429e-08 -2.755241e-08 -410.39055 0 Loop time of 0.619755 on 1 procs for 619 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 = -410.389325765 -410.390549886 -410.390549886 Force two-norm initial, final = 0.561125 3.22841e-11 Force max component initial, final = 0.400402 2.35622e-11 Final line search alpha, max atom move = 1 2.35622e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52751 | 0.52751 | 0.52751 | 0.0 | 85.12 Neigh | 0.021459 | 0.021459 | 0.021459 | 0.0 | 3.46 Comm | 0.018107 | 0.018107 | 0.018107 | 0.0 | 2.92 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.09 Other | | 0.05199 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993429 -410.34364 -410.34364 163.75618 -232.42465 241.51165 482.18154 -410.34364 0 993500 -410.34484 -410.34484 11.850609 6.926997 26.488603 2.1362281 -410.34484 0 993600 -410.34485 -410.34485 0.59361742 -0.40595331 1.1559454 1.0308602 -410.34485 0 993700 -410.34485 -410.34485 0.60602128 1.0673872 0.80200866 -0.051331983 -410.34485 0 993800 -410.34485 -410.34485 -0.070992462 -0.13622066 0.16562761 -0.24238434 -410.34485 0 993900 -410.34485 -410.34485 0.0042194416 0.0038684116 0.0047809907 0.0040089224 -410.34485 0 994000 -410.34485 -410.34485 -0.00019635162 -0.00016596913 -0.00024237456 -0.00018071116 -410.34485 0 994100 -410.34485 -410.34485 4.2921199e-06 4.1615846e-06 4.2218898e-06 4.4928853e-06 -410.34485 0 994159 -410.34485 -410.34485 3.8825431e-07 3.644051e-07 4.006936e-07 3.9966423e-07 -410.34485 0 Loop time of 0.757266 on 1 procs for 730 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 = -410.343640629 -410.344846512 -410.344846512 Force two-norm initial, final = 0.522757 5.95309e-10 Force max component initial, final = 0.41244 3.42743e-10 Final line search alpha, max atom move = 1 3.42743e-10 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64907 | 0.64907 | 0.64907 | 0.0 | 85.71 Neigh | 0.023686 | 0.023686 | 0.023686 | 0.0 | 3.13 Comm | 0.021336 | 0.021336 | 0.021336 | 0.0 | 2.82 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.09 Other | | 0.06234 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 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 : 994159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994159 -410.30304 -410.30304 182.90223 -106.18603 197.07327 457.81946 -410.30304 0 994200 -410.30402 -410.30402 18.003055 18.264285 -43.14571 78.890589 -410.30402 0 994300 -410.30405 -410.30405 0.53038895 0.48887434 0.8918452 0.21044731 -410.30405 0 994400 -410.30405 -410.30405 -0.0016688116 -0.011158478 -0.014154784 0.020306827 -410.30405 0 994500 -410.30405 -410.30405 -0.0072585421 -0.0010965988 0.0092360249 -0.029915052 -410.30405 0 994600 -410.30405 -410.30405 -3.9834004e-06 -4.215036e-05 3.8571133e-05 -8.3709745e-06 -410.30405 0 994668 -410.30405 -410.30405 -4.0517601e-08 -7.6399387e-08 -2.694375e-08 -1.8209665e-08 -410.30405 0 Loop time of 0.515549 on 1 procs for 509 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.303044695 -410.304050475 -410.304050475 Force two-norm initial, final = 0.455266 3.42844e-10 Force max component initial, final = 0.391648 6.98345e-11 Final line search alpha, max atom move = 1 6.98345e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43299 | 0.43299 | 0.43299 | 0.0 | 83.99 Neigh | 0.023007 | 0.023007 | 0.023007 | 0.0 | 4.46 Comm | 0.015392 | 0.015392 | 0.015392 | 0.0 | 2.99 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.09 Other | | 0.04358 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 994668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994668 -410.27076 -410.27076 184.98489 13.226175 148.5317 393.1968 -410.27076 0 994700 -410.27142 -410.27142 0.11782549 -9.0311469 10.538135 -1.1535115 -410.27142 0 994800 -410.27145 -410.27145 0.31827053 0.86493209 1.7003146 -1.6104351 -410.27145 0 994900 -410.27145 -410.27145 -0.10485667 -0.12174381 -0.08788499 -0.10494119 -410.27145 0 995000 -410.27145 -410.27145 -0.009075603 0.014242982 -0.029412831 -0.01205696 -410.27145 0 995096 -410.27145 -410.27145 3.0211147e-06 -9.9686304e-06 1.7146806e-05 1.885169e-06 -410.27145 0 Loop time of 0.563362 on 1 procs for 428 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.270760747 -410.271451201 -410.271451201 Force two-norm initial, final = 0.375276 1.73679e-08 Force max component initial, final = 0.336411 1.46725e-08 Final line search alpha, max atom move = 1 1.46725e-08 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4828 | 0.4828 | 0.4828 | 0.0 | 85.70 Neigh | 0.027327 | 0.027327 | 0.027327 | 0.0 | 4.85 Comm | 0.013973 | 0.013973 | 0.013973 | 0.0 | 2.48 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.07 Other | | 0.03876 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 995096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995096 -410.24895 -410.24895 152.23609 72.972779 94.479837 289.25564 -410.24895 0 995100 -410.24914 -410.24914 -113.61803 -229.43325 -284.29042 172.86958 -410.24914 0 995200 -410.24929 -410.24929 2.3690365 0.5553049 5.2332006 1.3186039 -410.24929 0 995300 -410.24929 -410.24929 -0.22175059 -0.23609274 -0.38980616 -0.039352883 -410.24929 0 995400 -410.24929 -410.24929 0.24694934 0.27176905 0.37006889 0.09901009 -410.24929 0 995500 -410.24929 -410.24929 -0.019371707 0.0094763115 -0.022885944 -0.04470549 -410.24929 0 995600 -410.24929 -410.24929 0.00055924392 0.0029384288 -0.0036565218 0.0023958248 -410.24929 0 995700 -410.24929 -410.24929 -1.3690207e-05 -1.9726701e-05 4.1446783e-05 -6.2790703e-05 -410.24929 0 995800 -410.24929 -410.24929 -1.4711609e-08 -1.1902405e-06 1.1505112e-06 -4.4055347e-09 -410.24929 0 995900 -410.24929 -410.24929 -2.0126452e-09 -1.7261993e-09 -1.0340428e-09 -3.2776933e-09 -410.24929 0 996000 -410.24929 -410.24929 3.5277054e-09 5.8162599e-09 2.4470666e-09 2.3197896e-09 -410.24929 0 Loop time of 0.960284 on 1 procs for 904 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 = -410.248948176 -410.24928966 -410.24928966 Force two-norm initial, final = 0.277364 5.85133e-12 Force max component initial, final = 0.247516 4.97739e-12 Final line search alpha, max atom move = 1 4.97739e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82851 | 0.82851 | 0.82851 | 0.0 | 86.28 Neigh | 0.019535 | 0.019535 | 0.019535 | 0.0 | 2.03 Comm | 0.027126 | 0.027126 | 0.027126 | 0.0 | 2.82 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.09 Other | | 0.08406 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996000 -410.23882 -410.23882 81.397639 54.385244 33.997312 155.81036 -410.23882 0 996100 -410.2389 -410.2389 -0.79867048 -2.5263603 -1.7315181 1.861867 -410.2389 0 996200 -410.2389 -410.2389 -0.0078563083 -0.15437727 -0.0009145797 0.13172292 -410.2389 0 996300 -410.2389 -410.2389 -0.0011190382 -0.00036543995 0.00095242195 -0.0039440965 -410.2389 0 996400 -410.2389 -410.2389 1.8382388e-06 8.4100022e-07 3.1601188e-06 1.5135973e-06 -410.2389 0 996477 -410.2389 -410.2389 -7.2585398e-10 1.5202189e-08 -7.6771762e-09 -9.7025745e-09 -410.2389 0 Loop time of 0.493019 on 1 procs for 477 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 = -410.238818911 -410.238898561 -410.238898561 Force two-norm initial, final = 0.147593 3.81959e-11 Force max component initial, final = 0.133342 1.30105e-11 Final line search alpha, max atom move = 1 1.30105e-11 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42459 | 0.42459 | 0.42459 | 0.0 | 86.12 Neigh | 0.011401 | 0.011401 | 0.011401 | 0.0 | 2.31 Comm | 0.014019 | 0.014019 | 0.014019 | 0.0 | 2.84 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.09 Other | | 0.04248 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996477 -410.24053 -410.24053 -8.4828231 -5.1683315 -28.75612 8.4759821 -410.24053 0 996500 -410.24055 -410.24055 -3.6934127 -0.52411968 -10.942365 0.38624693 -410.24055 0 996600 -410.24055 -410.24055 -2.5923482 -1.8144273 -0.20395193 -5.7586653 -410.24055 0 996700 -410.24055 -410.24055 -0.46775882 -0.98435333 -0.53986298 0.12093985 -410.24055 0 996800 -410.24055 -410.24055 -0.029749557 0.0089948013 -0.051479767 -0.046763707 -410.24055 0 996900 -410.24055 -410.24055 0.00063436324 0.0013748003 2.0200683e-05 0.00050808869 -410.24055 0 997000 -410.24055 -410.24055 2.0114049e-06 1.6106061e-06 2.4830154e-06 1.9405933e-06 -410.24055 0 997053 -410.24055 -410.24055 -4.181447e-08 -2.6562578e-08 -1.6106217e-09 -9.7270211e-08 -410.24055 0 Loop time of 0.607339 on 1 procs for 576 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.240525353 -410.240546854 -410.240546854 Force two-norm initial, final = 0.0343032 8.70396e-11 Force max component initial, final = 0.0246109 8.32471e-11 Final line search alpha, max atom move = 1 8.32471e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52571 | 0.52571 | 0.52571 | 0.0 | 86.56 Neigh | 0.0032613 | 0.0032613 | 0.0032613 | 0.0 | 0.54 Comm | 0.015884 | 0.015884 | 0.015884 | 0.0 | 2.62 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.08 Other | | 0.06185 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997053 -410.25327 -410.25327 -86.6267 -37.110797 -86.462663 -136.30664 -410.25327 0 997100 -410.25345 -410.25345 4.0183227 -2.4282222 -4.8775476 19.360738 -410.25345 0 997200 -410.25345 -410.25345 -0.078466337 -0.13389339 0.11711858 -0.2186242 -410.25345 0 997300 -410.25345 -410.25345 -0.039146682 -0.035261732 -0.043076196 -0.039102118 -410.25345 0 997400 -410.25345 -410.25345 -0.0038263858 0.0039749733 -0.0056316586 -0.0098224722 -410.25345 0 997500 -410.25345 -410.25345 -3.0506115e-07 1.5891013e-06 -2.1799242e-06 -3.2436058e-07 -410.25345 0 997537 -410.25345 -410.25345 1.8175278e-08 1.4308239e-07 1.2296565e-07 -2.1152221e-07 -410.25345 0 Loop time of 0.503907 on 1 procs for 484 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 = -410.253266983 -410.253454942 -410.253454942 Force two-norm initial, final = 0.154347 2.51822e-10 Force max component initial, final = 0.116657 1.81025e-10 Final line search alpha, max atom move = 1 1.81025e-10 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4387 | 0.4387 | 0.4387 | 0.0 | 87.06 Neigh | 0.0089271 | 0.0089271 | 0.0089271 | 0.0 | 1.77 Comm | 0.01385 | 0.01385 | 0.01385 | 0.0 | 2.75 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.09 Other | | 0.04189 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4382 ave 4382 max 4382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997537 -410.27569 -410.27569 -135.19776 -1.0825041 -136.31495 -268.19583 -410.27569 0 997600 -410.27618 -410.27618 13.039141 13.00593 5.4262449 20.685246 -410.27618 0 997700 -410.2762 -410.2762 3.1803987 1.2069557 7.0416744 1.2925662 -410.2762 0 997800 -410.2762 -410.2762 -0.16999951 0.77473087 -0.92280508 -0.36192433 -410.2762 0 997900 -410.2762 -410.2762 0.027357535 -0.024016201 0.087437234 0.018651572 -410.2762 0 998000 -410.2762 -410.2762 -0.0074004795 -0.052219007 0.038102112 -0.0080845437 -410.2762 0 998100 -410.2762 -410.2762 -0.00044348594 -0.0026005549 0.0025267629 -0.0012566658 -410.2762 0 998118 -410.2762 -410.2762 -0.00038138181 0.0026320447 -0.001945974 -0.0018302161 -410.2762 0 Loop time of 0.620938 on 1 procs for 581 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.275692512 -410.276197636 -410.276197636 Force two-norm initial, final = 0.274307 3.22414e-06 Force max component initial, final = 0.229518 2.25217e-06 Final line search alpha, max atom move = 1 2.25217e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51047 | 0.51047 | 0.51047 | 0.0 | 82.21 Neigh | 0.036141 | 0.036141 | 0.036141 | 0.0 | 5.82 Comm | 0.01927 | 0.01927 | 0.01927 | 0.0 | 3.10 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.09 Other | | 0.05436 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 998118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998118 -410.30621 -410.30621 -159.56669 85.307117 -181.17099 -382.8362 -410.30621 0 998200 -410.30708 -410.30708 -4.6408455 -8.5532297 1.8268651 -7.1961718 -410.30708 0 998300 -410.3071 -410.3071 -0.65283305 -1.2567696 -2.5892842 1.8875547 -410.3071 0 998400 -410.3071 -410.3071 2.972466 1.9790878 2.4197445 4.5185656 -410.3071 0 998500 -410.3071 -410.3071 -0.058043745 -0.61794761 0.71153246 -0.26771609 -410.3071 0 998600 -410.3071 -410.3071 -0.0040935803 -0.0044705072 -0.0040220486 -0.0037881851 -410.3071 0 998700 -410.3071 -410.3071 -0.00041470964 -0.0010527518 -6.0958639e-05 -0.00013041848 -410.3071 0 998800 -410.3071 -410.3071 -9.7479127e-07 4.5458037e-06 -1.6008215e-05 8.5380372e-06 -410.3071 0 998900 -410.3071 -410.3071 -2.8694498e-08 4.9157562e-09 -3.3727382e-08 -5.7271869e-08 -410.3071 0 998929 -410.3071 -410.3071 2.0661133e-08 1.5383652e-08 3.1867039e-08 1.4732707e-08 -410.3071 0 Loop time of 0.8758 on 1 procs for 811 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 = -410.306209489 -410.307097783 -410.307097783 Force two-norm initial, final = 0.38863 3.42188e-11 Force max component initial, final = 0.327589 2.7266e-11 Final line search alpha, max atom move = 1 2.7266e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73601 | 0.73601 | 0.73601 | 0.0 | 84.04 Neigh | 0.038819 | 0.038819 | 0.038819 | 0.0 | 4.43 Comm | 0.025632 | 0.025632 | 0.025632 | 0.0 | 2.93 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.10 Other | | 0.07434 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998929 -410.34276 -410.34276 -172.3192 177.16435 -223.90953 -470.21241 -410.34276 0 999000 -410.34397 -410.34397 0.050092722 0.88496528 2.3165559 -3.051243 -410.34397 0 999100 -410.344 -410.344 1.7212913 4.0918982 1.0878531 -0.015877553 -410.344 0 999200 -410.344 -410.344 0.92151998 0.79667365 1.9948481 -0.026961785 -410.344 0 999300 -410.344 -410.344 -0.060223877 -1.3599287 0.57085539 0.6084017 -410.344 0 999400 -410.344 -410.344 0.0042083022 -0.002409773 0.0052800684 0.009754611 -410.344 0 999434 -410.344 -410.344 0.0097963881 0.012700562 -0.012408439 0.029097042 -410.344 0 Loop time of 0.572985 on 1 procs for 505 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.342758412 -410.344000148 -410.344000148 Force two-norm initial, final = 0.489921 4.47276e-05 Force max component initial, final = 0.402302 2.48969e-05 Final line search alpha, max atom move = 1 2.48969e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48453 | 0.48453 | 0.48453 | 0.0 | 84.56 Neigh | 0.026992 | 0.026992 | 0.026992 | 0.0 | 4.71 Comm | 0.015994 | 0.015994 | 0.015994 | 0.0 | 2.79 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.09 Other | | 0.04486 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999434 -410.3821 -410.3821 -173.94407 248.68434 -263.07069 -507.44585 -410.3821 0 999500 -410.38348 -410.38348 -15.465831 3.8263115 -22.374783 -27.849023 -410.38348 0 999600 -410.3835 -410.3835 2.0383712 4.9782328 0.88471086 0.25217005 -410.3835 0 999700 -410.3835 -410.3835 1.1772551 -0.57405664 1.2999057 2.8059162 -410.3835 0 999800 -410.38351 -410.38351 0.50142354 0.65046483 0.87946514 -0.025659358 -410.38351 0 999900 -410.38351 -410.38351 0.036957529 0.050678854 0.0068262708 0.053367462 -410.38351 0 1000000 -410.38351 -410.38351 0.23310053 0.36926737 0.27296849 0.057065724 -410.38351 0 1000100 -410.38351 -410.38351 0.029718944 -0.020830695 -0.048729879 0.15871741 -410.38351 0 1000200 -410.38351 -410.38351 0.00032285273 6.330617e-05 -0.00043782345 0.0013430755 -410.38351 0 1000300 -410.38351 -410.38351 1.1972366e-05 -0.00010755243 0.00044831059 -0.00030484107 -410.38351 0 1000400 -410.38351 -410.38351 1.2368318e-08 -1.6227762e-08 -3.395276e-08 8.7285476e-08 -410.38351 0 1000500 -410.38351 -410.38351 8.8985837e-08 5.2594905e-08 9.2384584e-08 1.2197802e-07 -410.38351 0 1000600 -410.38351 -410.38351 -1.4079097e-09 9.3181679e-09 -1.4948985e-08 1.4070876e-09 -410.38351 0 1000608 -410.38351 -410.38351 -1.0233714e-08 -1.3978887e-08 -7.1120786e-09 -9.6101757e-09 -410.38351 0 Loop time of 1.27509 on 1 procs for 1174 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 = -410.382101937 -410.383505144 -410.383505144 Force two-norm initial, final = 0.551353 1.58647e-11 Force max component initial, final = 0.434093 1.19534e-11 Final line search alpha, max atom move = 1 1.19534e-11 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0873 | 1.0873 | 1.0873 | 0.0 | 85.28 Neigh | 0.032515 | 0.032515 | 0.032515 | 0.0 | 2.55 Comm | 0.035028 | 0.035028 | 0.035028 | 0.0 | 2.75 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.02 Modify | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 0.09 Other | | 0.1188 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000608 -410.41917 -410.41917 -154.41938 297.46444 -293.56958 -467.15299 -410.41917 0 1000700 -410.42037 -410.42037 -2.9381764 1.6745306 -1.6767698 -8.81229 -410.42037 0 1000800 -410.42037 -410.42037 -0.7652479 -1.7143553 -0.69769653 0.11630816 -410.42037 0 1000900 -410.42037 -410.42037 -0.060568273 -0.03518836 0.084708776 -0.23122524 -410.42037 0 1001000 -410.42037 -410.42037 -0.086958437 -0.012306737 -0.079992056 -0.16857652 -410.42037 0 1001039 -410.42037 -410.42037 0.0019086952 0.006261176 0.0043190992 -0.0048541895 -410.42037 0 Loop time of 0.440564 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 = -410.419165429 -410.420370301 -410.420370301 Force two-norm initial, final = 0.550999 1.49791e-05 Force max component initial, final = 0.399563 5.35294e-06 Final line search alpha, max atom move = 1 5.35294e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37067 | 0.37067 | 0.37067 | 0.0 | 84.13 Neigh | 0.017213 | 0.017213 | 0.017213 | 0.0 | 3.91 Comm | 0.013298 | 0.013298 | 0.013298 | 0.0 | 3.02 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.10 Other | | 0.03889 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001039 -410.44698 -410.44698 -104.30451 328.03667 -309.72208 -331.22812 -410.44698 0 1001100 -410.44763 -410.44763 5.3096935 -0.85901497 13.201433 3.5866627 -410.44763 0 1001200 -410.44765 -410.44765 -0.11660155 -1.2963232 -0.17197641 1.1184949 -410.44765 0 1001300 -410.44765 -410.44765 0.05197267 0.21510373 -0.52890621 0.46972049 -410.44765 0 1001400 -410.44765 -410.44765 0.043900639 -0.096050496 -0.03992498 0.26767739 -410.44765 0 1001500 -410.44765 -410.44765 0.038733738 0.042205246 0.02566675 0.048329218 -410.44765 0 1001600 -410.44765 -410.44765 0.00044875243 0.00052162849 0.00045001102 0.00037461776 -410.44765 0 1001700 -410.44765 -410.44765 2.5098945e-05 2.1116094e-06 5.3431107e-05 1.9754117e-05 -410.44765 0 1001800 -410.44765 -410.44765 9.0831344e-07 1.1129316e-06 1.2982519e-06 3.137568e-07 -410.44765 0 1001834 -410.44765 -410.44765 -2.7636783e-09 1.26619e-08 4.8725519e-09 -2.5825487e-08 -410.44765 0 Loop time of 0.805502 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 = -410.446981181 -410.447654314 -410.447654314 Force two-norm initial, final = 0.48744 2.7106e-11 Force max component initial, final = 0.283265 2.2088e-11 Final line search alpha, max atom move = 1 2.2088e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67818 | 0.67818 | 0.67818 | 0.0 | 84.19 Neigh | 0.030728 | 0.030728 | 0.030728 | 0.0 | 3.81 Comm | 0.024976 | 0.024976 | 0.024976 | 0.0 | 3.10 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.09 Other | | 0.07075 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001834 -410.45776 -410.45776 -24.105026 336.06089 -307.14522 -101.23076 -410.45776 0 1001900 -410.45793 -410.45793 -0.41993414 -0.55105793 -0.48403707 -0.22470741 -410.45793 0 1002000 -410.45793 -410.45793 -0.59689284 -0.67205684 -0.61655403 -0.50206767 -410.45793 0 1002100 -410.45793 -410.45793 0.07541343 0.10052014 0.10481034 0.020909814 -410.45793 0 1002200 -410.45793 -410.45793 0.00047964932 0.0034770291 0.0033641604 -0.0054022416 -410.45793 0 1002300 -410.45793 -410.45793 7.1389762e-05 7.5025485e-05 3.0267979e-05 0.00010887582 -410.45793 0 1002400 -410.45793 -410.45793 -1.6139217e-07 -1.1672959e-07 -2.1967625e-07 -1.4777067e-07 -410.45793 0 1002454 -410.45793 -410.45793 -1.1164345e-08 -1.2419945e-08 -4.9913029e-09 -1.6081787e-08 -410.45793 0 Loop time of 0.628993 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 = -410.457757311 -410.457928889 -410.457928889 Force two-norm initial, final = 0.400551 2.00599e-11 Force max component initial, final = 0.287371 1.37523e-11 Final line search alpha, max atom move = 1 1.37523e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54195 | 0.54195 | 0.54195 | 0.0 | 86.16 Neigh | 0.010887 | 0.010887 | 0.010887 | 0.0 | 1.73 Comm | 0.018381 | 0.018381 | 0.018381 | 0.0 | 2.92 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.10 Other | | 0.05702 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1002454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002454 -410.44502 -410.44502 77.330208 315.24438 -283.25716 200.00341 -410.44502 0 1002500 -410.4453 -410.4453 0.47906691 1.2218671 1.4838201 -1.2684865 -410.4453 0 1002600 -410.44531 -410.44531 -0.90763355 -2.3898521 -1.6777307 1.3446822 -410.44531 0 1002700 -410.44531 -410.44531 -0.003817251 -0.057093169 -0.051943956 0.097585372 -410.44531 0 1002800 -410.44531 -410.44531 -0.00036587583 -0.00033687314 -0.00035541713 -0.00040533724 -410.44531 0 1002900 -410.44531 -410.44531 2.5071851e-07 2.264831e-07 3.3319449e-07 1.9247793e-07 -410.44531 0 1002927 -410.44531 -410.44531 -8.6014992e-09 -5.0224567e-09 -8.360494e-09 -1.2421547e-08 -410.44531 0 Loop time of 0.456507 on 1 procs for 473 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.445020757 -410.445307389 -410.445307389 Force two-norm initial, final = 0.404721 2.47233e-11 Force max component initial, final = 0.269564 1.06212e-11 Final line search alpha, max atom move = 1 1.06212e-11 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39255 | 0.39255 | 0.39255 | 0.0 | 85.99 Neigh | 0.009402 | 0.009402 | 0.009402 | 0.0 | 2.06 Comm | 0.013446 | 0.013446 | 0.013446 | 0.0 | 2.95 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.09 Other | | 0.0406 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002927 -410.40601 -410.40601 185.30764 265.72426 -238.36332 528.56197 -410.40601 0 1003000 -410.40741 -410.40741 6.5739593 4.9874248 6.4020715 8.3323815 -410.40741 0 1003100 -410.40742 -410.40742 -2.1796411 0.29949356 -5.2414081 -1.5970087 -410.40742 0 1003200 -410.40742 -410.40742 -1.2758192 -2.8036949 0.51575238 -1.5395152 -410.40742 0 1003300 -410.40742 -410.40742 -0.6421515 -2.6172616 -0.98980019 1.6806072 -410.40742 0 1003400 -410.40742 -410.40742 0.0010172371 -0.0079236675 0.031305766 -0.020330387 -410.40742 0 1003500 -410.40742 -410.40742 -0.0033674085 0.016967544 -0.041482557 0.014412788 -410.40742 0 1003538 -410.40742 -410.40742 0.028825552 0.035524633 0.027964852 0.022987171 -410.40742 0 Loop time of 0.634239 on 1 procs for 611 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.406006855 -410.407420163 -410.407420163 Force two-norm initial, final = 0.564382 4.35614e-05 Force max component initial, final = 0.452 3.03801e-05 Final line search alpha, max atom move = 1 3.03801e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53674 | 0.53674 | 0.53674 | 0.0 | 84.63 Neigh | 0.02086 | 0.02086 | 0.02086 | 0.0 | 3.29 Comm | 0.018877 | 0.018877 | 0.018877 | 0.0 | 2.98 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.10 Other | | 0.05701 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1003538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003538 -410.34276 -410.34276 279.33441 191.35335 -179.93959 826.58948 -410.34276 0 1003600 -410.34601 -410.34601 2.3657705 -1.2826947 17.027052 -8.6470457 -410.34601 0 1003700 -410.34608 -410.34608 -2.2283384 -4.2749506 0.48946783 -2.8995323 -410.34608 0 1003800 -410.34608 -410.34608 -1.1582907 0.16158215 -2.9580826 -0.67837164 -410.34608 0 1003900 -410.34608 -410.34608 0.28421765 0.26230903 0.31020592 0.28013799 -410.34608 0 1004000 -410.34608 -410.34608 -0.013995082 0.02143675 -0.01122827 -0.052193726 -410.34608 0 1004100 -410.34608 -410.34608 0.00045666382 0.00060737196 0.00027840442 0.00048421509 -410.34608 0 1004200 -410.34608 -410.34608 -1.203181e-06 -1.1880818e-06 -2.6776019e-06 2.561406e-07 -410.34608 0 1004300 -410.34608 -410.34608 2.48353e-08 9.3481323e-08 1.5968304e-07 -1.7865847e-07 -410.34608 0 1004305 -410.34608 -410.34608 -2.6885334e-08 -1.6894539e-08 -4.982703e-09 -5.877876e-08 -410.34608 0 Loop time of 0.750874 on 1 procs for 767 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.342757328 -410.34607862 -410.34607862 Force two-norm initial, final = 0.7771 6.42945e-11 Force max component initial, final = 0.706964 5.02631e-11 Final line search alpha, max atom move = 1 5.02631e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63237 | 0.63237 | 0.63237 | 0.0 | 84.22 Neigh | 0.029568 | 0.029568 | 0.029568 | 0.0 | 3.94 Comm | 0.022902 | 0.022902 | 0.022902 | 0.0 | 3.05 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.09 Other | | 0.06517 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1004305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004305 -410.26093 -410.26093 344.17494 102.06186 -118.34472 1048.8077 -410.26093 0 1004400 -410.26619 -410.26619 -3.8364223 1.4961667 -8.5420354 -4.4633983 -410.26619 0 1004500 -410.2662 -410.2662 -6.789483 0.97478097 -7.1679248 -14.175305 -410.2662 0 1004600 -410.2662 -410.2662 -2.4257856 -5.2028315 -1.8213956 -0.25312967 -410.2662 0 1004700 -410.26621 -410.26621 0.50284954 0.67367445 0.28416101 0.55071315 -410.26621 0 1004800 -410.26621 -410.26621 0.18322032 0.57307357 0.16315952 -0.18657211 -410.26621 0 1004900 -410.26621 -410.26621 0.20269069 0.23664606 0.084124426 0.28730157 -410.26621 0 1005000 -410.26621 -410.26621 0.032300291 0.047891257 0.044759928 0.0042496874 -410.26621 0 1005100 -410.26621 -410.26621 -1.5016509e-05 -0.00047343175 0.00045933444 -3.0952221e-05 -410.26621 0 1005200 -410.26621 -410.26621 1.0605392e-07 1.0441351e-07 9.0375035e-08 1.2337323e-07 -410.26621 0 1005251 -410.26621 -410.26621 -9.6615601e-09 -8.2522037e-09 -1.4417765e-08 -6.3147114e-09 -410.26621 0 Loop time of 0.908444 on 1 procs for 946 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.260929062 -410.266206311 -410.266206311 Force two-norm initial, final = 0.955772 1.54439e-11 Force max component initial, final = 0.897223 1.23385e-11 Final line search alpha, max atom move = 1 1.23385e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76223 | 0.76223 | 0.76223 | 0.0 | 83.90 Neigh | 0.039358 | 0.039358 | 0.039358 | 0.0 | 4.33 Comm | 0.027879 | 0.027879 | 0.027879 | 0.0 | 3.07 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.09 Other | | 0.07798 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 1005251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005251 -410.16743 -410.16743 380.23766 14.926857 -61.932612 1187.7187 -410.16743 0 1005300 -410.174 -410.174 -14.558681 5.0593083 -31.940956 -16.794395 -410.174 0 1005400 -410.17412 -410.17412 1.4649829 3.1754565 -0.5289095 1.7484018 -410.17412 0 1005500 -410.17412 -410.17412 1.399693 1.7920172 2.1289836 0.27807827 -410.17412 0 1005600 -410.17412 -410.17412 0.19756781 0.19409698 -0.053739577 0.45234603 -410.17412 0 1005700 -410.17412 -410.17412 0.0086707018 0.01291195 0.010061484 0.0030386715 -410.17412 0 1005800 -410.17412 -410.17412 0.00045827394 0.001593382 0.00026145462 -0.00048001481 -410.17412 0 1005900 -410.17412 -410.17412 -4.4298384e-07 -1.6725222e-05 2.0665738e-05 -5.2694674e-06 -410.17412 0 1006000 -410.17412 -410.17412 -1.7745889e-08 2.0063289e-08 -7.0070914e-08 -3.2300428e-09 -410.17412 0 1006100 -410.17412 -410.17412 7.437782e-09 1.0242679e-08 5.6434797e-09 6.4271867e-09 -410.17412 0 1006138 -410.17412 -410.17412 1.7109101e-10 -1.0233926e-10 -1.2711001e-09 1.8867124e-09 -410.17412 0 Loop time of 0.895886 on 1 procs for 887 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.167432271 -410.174118831 -410.174118831 Force two-norm initial, final = 1.07525 2.24937e-12 Force max component initial, final = 1.01633 1.61411e-12 Final line search alpha, max atom move = 1 1.61411e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75789 | 0.75789 | 0.75789 | 0.0 | 84.60 Neigh | 0.031312 | 0.031312 | 0.031312 | 0.0 | 3.50 Comm | 0.026592 | 0.026592 | 0.026592 | 0.0 | 2.97 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.09 Other | | 0.07905 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 1006138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006138 -410.06898 -410.06898 397.24199 -54.119538 -18.018554 1263.8641 -410.06898 0 1006200 -410.07624 -410.07624 -1.2209317 8.1892148 6.0102806 -17.86229 -410.07624 0 1006300 -410.07637 -410.07637 1.4638576 1.7940777 4.0604175 -1.4629225 -410.07637 0 1006400 -410.07637 -410.07637 1.094879 0.2353277 1.2705707 1.7787386 -410.07637 0 1006500 -410.07637 -410.07637 -3.567891 -3.8040779 0.61964257 -7.5192378 -410.07637 0 1006600 -410.07637 -410.07637 -0.030958026 0.026301913 -0.033013692 -0.086162298 -410.07637 0 1006700 -410.07637 -410.07637 0.42815915 0.73837795 0.4702271 0.075872418 -410.07637 0 1006800 -410.07637 -410.07637 -0.065526188 -0.063984149 -0.014901438 -0.11769298 -410.07637 0 1006900 -410.07637 -410.07637 -0.00092192881 0.00021780724 -0.004666422 0.0016828283 -410.07637 0 1007000 -410.07637 -410.07637 -1.8078062e-05 -5.5504013e-06 -1.1526441e-05 -3.7157343e-05 -410.07637 0 1007100 -410.07637 -410.07637 1.2605186e-05 1.2110924e-05 1.3036886e-05 1.2667747e-05 -410.07637 0 1007200 -410.07637 -410.07637 -1.5508735e-08 -3.7270146e-08 -1.8734712e-08 9.478652e-09 -410.07637 0 1007237 -410.07637 -410.07637 1.3562153e-09 2.0464787e-08 1.0639754e-08 -2.7035895e-08 -410.07637 0 Loop time of 1.07481 on 1 procs for 1099 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.068984681 -410.076374929 -410.076374929 Force two-norm initial, final = 1.14395 3.1377e-11 Force max component initial, final = 1.08181 2.31367e-11 Final line search alpha, max atom move = 1 2.31367e-11 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91193 | 0.91193 | 0.91193 | 0.0 | 84.85 Neigh | 0.034783 | 0.034783 | 0.034783 | 0.0 | 3.24 Comm | 0.032362 | 0.032362 | 0.032362 | 0.0 | 3.01 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.10 Other | | 0.0945 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007237 -409.97167 -409.97167 398.88548 -101.44458 6.9768963 1291.1241 -409.97167 0 1007300 -409.97898 -409.97898 38.449929 19.905524 19.647207 75.797056 -409.97898 0 1007400 -409.97908 -409.97908 -0.27505262 -0.55537069 -0.49185846 0.2220713 -409.97908 0 1007500 -409.97908 -409.97908 -0.062293708 -0.067799377 0.16738138 -0.28646313 -409.97908 0 1007600 -409.97908 -409.97908 0.019917651 0.39642551 0.21426199 -0.55093455 -409.97908 0 1007700 -409.97908 -409.97908 -0.001107769 -0.011324794 0.0032974149 0.0047040722 -409.97908 0 1007787 -409.97908 -409.97908 0.00025014795 -0.0042457867 0.062668748 -0.057672517 -409.97908 0 Loop time of 0.555694 on 1 procs for 550 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.971668326 -409.979084556 -409.979084556 Force two-norm initial, final = 1.16867 7.44989e-05 Force max component initial, final = 1.10549 5.3674e-05 Final line search alpha, max atom move = 1 5.3674e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45291 | 0.45291 | 0.45291 | 0.0 | 81.50 Neigh | 0.037436 | 0.037436 | 0.037436 | 0.0 | 6.74 Comm | 0.017482 | 0.017482 | 0.017482 | 0.0 | 3.15 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.09 Other | | 0.04728 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007787 -409.8804 -409.8804 382.09025 -131.74711 14.163991 1263.8539 -409.8804 0 1007800 -409.88613 -409.88613 5.5574858 163.68736 -53.540526 -93.474375 -409.88613 0 1007900 -409.88721 -409.88721 -5.0732071 -3.5910586 -7.8761746 -3.7523881 -409.88721 0 1008000 -409.88721 -409.88721 0.10234951 0.3383717 0.53775104 -0.5690742 -409.88721 0 1008100 -409.88721 -409.88721 0.0045508644 -0.038424934 0.035665283 0.016412244 -409.88721 0 1008200 -409.88721 -409.88721 -0.0056657097 -0.0038373856 -0.0042530382 -0.0089067052 -409.88721 0 1008300 -409.88721 -409.88721 -2.4893382e-07 -4.6462223e-07 -1.5559555e-06 1.2737763e-06 -409.88721 0 1008400 -409.88721 -409.88721 3.6418251e-09 9.3258074e-08 -7.9103173e-08 -3.229426e-09 -409.88721 0 1008458 -409.88721 -409.88721 3.330017e-09 2.1440926e-09 3.6392583e-09 4.2067002e-09 -409.88721 0 Loop time of 0.68288 on 1 procs for 671 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.88039701 -409.887212975 -409.887212975 Force two-norm initial, final = 1.14352 6.25018e-12 Force max component initial, final = 1.08249 3.60243e-12 Final line search alpha, max atom move = 1 3.60243e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57115 | 0.57115 | 0.57115 | 0.0 | 83.64 Neigh | 0.030623 | 0.030623 | 0.030623 | 0.0 | 4.48 Comm | 0.020714 | 0.020714 | 0.020714 | 0.0 | 3.03 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.10 Other | | 0.05959 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 69 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008458 -409.90689 -409.90689 -97.164708 -34.519429 53.006141 -309.98084 -409.90689 0 1008500 -409.90722 -409.90722 -0.079920538 19.703026 -7.4732752 -12.469513 -409.90722 0 1008600 -409.90724 -409.90724 -2.3359466 -3.8302401 -0.62509535 -2.5525044 -409.90724 0 1008700 -409.90725 -409.90725 0.033783596 0.051928149 -0.02778585 0.077208488 -409.90725 0 1008800 -409.90725 -409.90725 0.0014292544 0.0010719253 0.0021234405 0.0010923973 -409.90725 0 1008900 -409.90725 -409.90725 -1.3557153e-07 -1.8159962e-07 -8.5458598e-08 -1.3965637e-07 -409.90725 0 1009000 -409.90725 -409.90725 1.3913506e-09 -1.8841761e-09 1.6701055e-09 4.3881224e-09 -409.90725 0 1009003 -409.90725 -409.90725 -4.681222e-09 -1.8751841e-09 2.2383082e-09 -1.440679e-08 -409.90725 0 Loop time of 0.57048 on 1 procs for 545 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 = -409.906887982 -409.907245059 -409.907245059 Force two-norm initial, final = 0.280238 1.31736e-11 Force max component initial, final = 0.265586 1.2344e-11 Final line search alpha, max atom move = 1 1.2344e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48065 | 0.48065 | 0.48065 | 0.0 | 84.25 Neigh | 0.021346 | 0.021346 | 0.021346 | 0.0 | 3.74 Comm | 0.017228 | 0.017228 | 0.017228 | 0.0 | 3.02 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.10 Other | | 0.05057 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 1009003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009003 -409.81875 -409.81875 335.925 -160.94735 11.853755 1156.8686 -409.81875 0 1009100 -409.82431 -409.82431 -1.6696202 -1.7524124 -4.1898098 0.93336161 -409.82431 0 1009200 -409.82432 -409.82432 0.074679732 0.099024955 2.5120323 -2.3870181 -409.82432 0 1009300 -409.82432 -409.82432 0.053103064 -0.78504774 0.76366671 0.18069022 -409.82432 0 1009400 -409.82432 -409.82432 0.054886821 -0.39327031 -0.42976985 0.98770063 -409.82432 0 1009500 -409.82432 -409.82432 0.024919678 -0.00071108705 0.13378126 -0.058311143 -409.82432 0 1009504 -409.82432 -409.82432 0.094881018 0.15543641 0.057103103 0.072103539 -409.82432 0 Loop time of 0.517332 on 1 procs for 501 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.818747994 -409.824323626 -409.824323626 Force two-norm initial, final = 1.04892 0.000155977 Force max component initial, final = 0.991098 0.000133228 Final line search alpha, max atom move = 1 0.000133228 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42734 | 0.42734 | 0.42734 | 0.0 | 82.61 Neigh | 0.029237 | 0.029237 | 0.029237 | 0.0 | 5.65 Comm | 0.016044 | 0.016044 | 0.016044 | 0.0 | 3.10 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.09 Other | | 0.04415 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 1009504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009504 -409.74772 -409.74772 303.81895 -144.80754 15.705962 1040.5584 -409.74772 0 1009600 -409.75213 -409.75213 -9.7088332 -17.037003 -5.114218 -6.9752783 -409.75213 0 1009700 -409.75213 -409.75213 1.0096953 0.1567902 2.8065783 0.065717249 -409.75213 0 1009800 -409.75214 -409.75214 0.7993515 0.060928891 2.1564618 0.18066387 -409.75214 0 1009900 -409.75214 -409.75214 0.096600472 0.089033355 0.082674933 0.11809313 -409.75214 0 1010000 -409.75214 -409.75214 0.060733327 0.040399053 0.066329876 0.075471051 -409.75214 0 1010100 -409.75214 -409.75214 0.057058959 0.068125617 0.064995807 0.038055453 -409.75214 0 1010200 -409.75214 -409.75214 0.0011832547 0.003426123 -0.00082589913 0.00094954037 -409.75214 0 1010300 -409.75214 -409.75214 3.3527264e-06 1.4161176e-05 -1.0344485e-05 6.2414877e-06 -409.75214 0 1010329 -409.75214 -409.75214 6.3466766e-09 2.3403418e-08 1.6924109e-09 -6.0557988e-09 -409.75214 0 Loop time of 0.803538 on 1 procs for 825 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.747716797 -409.75213532 -409.75213532 Force two-norm initial, final = 0.942085 2.59778e-10 Force max component initial, final = 0.89172 7.24903e-11 Final line search alpha, max atom move = 1 7.24903e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68612 | 0.68612 | 0.68612 | 0.0 | 85.39 Neigh | 0.022267 | 0.022267 | 0.022267 | 0.0 | 2.77 Comm | 0.023915 | 0.023915 | 0.023915 | 0.0 | 2.98 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.10 Other | | 0.07028 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010329 -409.68862 -409.68862 259.33622 -122.12552 13.374791 886.75938 -409.68862 0 1010400 -409.69176 -409.69176 -3.5446334 -4.4024715 -1.6210542 -4.6103743 -409.69176 0 1010500 -409.69178 -409.69178 2.9149903 7.9779365 1.8873585 -1.1203241 -409.69178 0 1010600 -409.6918 -409.6918 -3.3770624 -0.072584344 -5.5197746 -4.5388282 -409.6918 0 1010700 -409.6918 -409.6918 0.019630264 -0.018543968 -0.0046142568 0.082049017 -409.6918 0 1010800 -409.6918 -409.6918 -0.0054699527 -0.006770788 -0.011645364 0.0020062936 -409.6918 0 1010900 -409.6918 -409.6918 -0.027165715 -0.012642268 -0.041941356 -0.026913521 -409.6918 0 1010986 -409.6918 -409.6918 -0.0034111299 -0.001633213 -0.0053280881 -0.0032720885 -409.6918 0 Loop time of 0.62757 on 1 procs for 657 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.688616051 -409.69179701 -409.69179701 Force two-norm initial, final = 0.802103 5.72567e-06 Force max component initial, final = 0.760131 4.56826e-06 Final line search alpha, max atom move = 1 4.56826e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52272 | 0.52272 | 0.52272 | 0.0 | 83.29 Neigh | 0.033213 | 0.033213 | 0.033213 | 0.0 | 5.29 Comm | 0.018962 | 0.018962 | 0.018962 | 0.0 | 3.02 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.09 Other | | 0.05204 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010986 -409.64115 -409.64115 209.88926 -90.802387 5.6617339 714.80843 -409.64115 0 1011000 -409.64293 -409.64293 127.02052 -6.7190348 218.89503 168.88555 -409.64293 0 1011100 -409.64322 -409.64322 -1.2013852 -1.7455242 -1.1488416 -0.70978991 -409.64322 0 1011200 -409.64322 -409.64322 -0.55731621 -0.74283343 -0.060679064 -0.86843614 -409.64322 0 1011300 -409.64322 -409.64322 -0.47915396 -0.71557874 0.099345628 -0.82122877 -409.64322 0 1011400 -409.64322 -409.64322 0.12657839 0.15712415 0.10200809 0.12060293 -409.64322 0 1011500 -409.64322 -409.64322 -5.200835e-05 0.00036903206 -0.00027955126 -0.00024550585 -409.64322 0 1011600 -409.64322 -409.64322 2.6885223e-06 9.8198369e-06 -3.270941e-06 1.5166711e-06 -409.64322 0 1011700 -409.64322 -409.64322 1.5935259e-08 -3.0919663e-07 2.2256675e-07 1.3443566e-07 -409.64322 0 1011800 -409.64322 -409.64322 2.0215986e-08 1.383448e-07 1.4799189e-07 -2.2568873e-07 -409.64322 0 1011900 -409.64322 -409.64322 -3.0094288e-08 -2.5274257e-08 -3.1207986e-08 -3.3800621e-08 -409.64322 0 1011918 -409.64322 -409.64322 -5.2142822e-08 -5.0978573e-08 -5.9057979e-08 -4.6391912e-08 -409.64322 0 Loop time of 0.913741 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 = -409.641153853 -409.643221138 -409.643221138 Force two-norm initial, final = 0.645568 9.14308e-11 Force max component initial, final = 0.612883 5.06464e-11 Final line search alpha, max atom move = 1 5.06464e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78536 | 0.78536 | 0.78536 | 0.0 | 85.95 Neigh | 0.023476 | 0.023476 | 0.023476 | 0.0 | 2.57 Comm | 0.026233 | 0.026233 | 0.026233 | 0.0 | 2.87 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.09 Other | | 0.07769 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1011918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011918 -409.60493 -409.60493 162.93636 -48.791719 -0.92148944 538.5223 -409.60493 0 1012000 -409.6061 -409.6061 2.3579515 6.4763111 -1.0376596 1.6352029 -409.6061 0 1012100 -409.60612 -409.60612 -0.2216556 -0.24293985 -0.56444875 0.14242181 -409.60612 0 1012200 -409.60612 -409.60612 -0.14226717 -0.44129189 -0.1093821 0.12387248 -409.60612 0 1012300 -409.60612 -409.60612 0.00099175704 -0.018038656 -0.0012057563 0.022219683 -409.60612 0 1012400 -409.60612 -409.60612 -3.4561554e-05 0.00053018139 -0.00078871204 0.00015484598 -409.60612 0 1012500 -409.60612 -409.60612 5.1971856e-06 8.5662515e-06 -6.6067571e-06 1.3632063e-05 -409.60612 0 1012600 -409.60612 -409.60612 3.8592968e-08 -3.5750376e-08 1.5439299e-07 -2.86371e-09 -409.60612 0 1012700 -409.60612 -409.60612 -1.7045098e-08 -1.6800273e-08 -2.8788206e-08 -5.5468141e-09 -409.60612 0 1012733 -409.60612 -409.60612 5.4958281e-09 4.7620364e-09 7.9723235e-09 3.7531243e-09 -409.60612 0 Loop time of 0.768223 on 1 procs for 815 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.604934362 -409.606118304 -409.606118304 Force two-norm initial, final = 0.484717 9.87466e-12 Force max component initial, final = 0.461824 6.83797e-12 Final line search alpha, max atom move = 1 6.83797e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65298 | 0.65298 | 0.65298 | 0.0 | 85.00 Neigh | 0.026944 | 0.026944 | 0.026944 | 0.0 | 3.51 Comm | 0.02283 | 0.02283 | 0.02283 | 0.0 | 2.97 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.10 Other | | 0.06457 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 1012733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012733 -409.58025 -409.58025 114.93859 -12.003316 -3.887756 360.70684 -409.58025 0 1012800 -409.58079 -409.58079 2.5692846 3.9733148 0.67364161 3.0608973 -409.58079 0 1012900 -409.58079 -409.58079 1.5124533 2.1778774 0.96464927 1.3948333 -409.58079 0 1013000 -409.58079 -409.58079 0.2824582 0.81831013 -0.80663181 0.83569628 -409.58079 0 1013100 -409.58079 -409.58079 0.43333387 0.58797683 0.53590622 0.17611855 -409.58079 0 1013200 -409.58079 -409.58079 0.20605161 0.24885243 0.21292759 0.15637482 -409.58079 0 1013300 -409.58079 -409.58079 0.051882215 0.051117531 0.059557205 0.04497191 -409.58079 0 1013400 -409.58079 -409.58079 0.0059929991 0.012847391 -0.022356576 0.027488182 -409.58079 0 1013500 -409.58079 -409.58079 5.9466805e-05 0.00023192347 -0.00013534401 8.1820956e-05 -409.58079 0 1013600 -409.58079 -409.58079 4.1802164e-08 -2.1337955e-08 -7.4298313e-08 2.2104276e-07 -409.58079 0 1013612 -409.58079 -409.58079 1.2180201e-07 9.908161e-08 1.0440431e-08 2.5588399e-07 -409.58079 0 Loop time of 0.830095 on 1 procs for 879 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.580251931 -409.580793523 -409.580793523 Force two-norm initial, final = 0.323835 2.40584e-10 Force max component initial, final = 0.309381 2.19469e-10 Final line search alpha, max atom move = 1 2.19469e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7204 | 0.7204 | 0.7204 | 0.0 | 86.78 Neigh | 0.011967 | 0.011967 | 0.011967 | 0.0 | 1.44 Comm | 0.023956 | 0.023956 | 0.023956 | 0.0 | 2.89 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.10 Other | | 0.07278 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013612 -409.56802 -409.56802 61.054748 7.5651328 -6.16195 181.76106 -409.56802 0 1013700 -409.56816 -409.56816 -1.7501846 -3.4831253 2.270846 -4.0382746 -409.56816 0 1013800 -409.56816 -409.56816 -0.82552626 0.11581905 -1.4139736 -1.1784242 -409.56816 0 1013900 -409.56816 -409.56816 -0.049205165 -0.062918275 0.013371455 -0.098068674 -409.56816 0 1014000 -409.56816 -409.56816 0.00083851595 0.013613758 0.02645268 -0.03755089 -409.56816 0 1014100 -409.56816 -409.56816 3.3830949e-05 3.3543441e-05 3.2261306e-05 3.56881e-05 -409.56816 0 1014200 -409.56816 -409.56816 -1.2897966e-07 -1.7589482e-07 -4.3699139e-08 -1.6734504e-07 -409.56816 0 1014223 -409.56816 -409.56816 4.1127057e-08 1.177834e-08 6.5232667e-08 4.6370163e-08 -409.56816 0 Loop time of 0.570234 on 1 procs for 611 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.568015691 -409.568159872 -409.568159872 Force two-norm initial, final = 0.163559 7.17502e-11 Force max component initial, final = 0.155915 5.59606e-11 Final line search alpha, max atom move = 1 5.59606e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49255 | 0.49255 | 0.49255 | 0.0 | 86.38 Neigh | 0.01161 | 0.01161 | 0.01161 | 0.0 | 2.04 Comm | 0.016445 | 0.016445 | 0.016445 | 0.0 | 2.88 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.09 Other | | 0.049 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014223 -409.56896 -409.56896 3.6279963 15.927881 -9.6430317 4.5991396 -409.56896 0 1014300 -409.56897 -409.56897 0.44567503 0.61065354 0.18106929 0.54530224 -409.56897 0 1014400 -409.56897 -409.56897 -0.20958139 -0.36560303 -0.068351957 -0.19478917 -409.56897 0 1014500 -409.56897 -409.56897 0.042014126 0.066618952 0.037327786 0.02209564 -409.56897 0 1014600 -409.56897 -409.56897 0.0010468952 0.012664861 -0.010370014 0.00084583877 -409.56897 0 1014700 -409.56897 -409.56897 1.8667954e-07 1.8559948e-07 1.7697034e-07 1.9746879e-07 -409.56897 0 1014800 -409.56897 -409.56897 2.2267822e-08 2.9322151e-08 4.8345822e-09 3.2646732e-08 -409.56897 0 1014827 -409.56897 -409.56897 -3.3321334e-08 -8.289399e-09 -7.1891805e-08 -1.9782797e-08 -409.56897 0 Loop time of 0.573184 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 = -409.568959563 -409.568969206 -409.568969206 Force two-norm initial, final = 0.0209244 6.49247e-11 Force max component initial, final = 0.0136638 6.16733e-11 Final line search alpha, max atom move = 1 6.16733e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50563 | 0.50563 | 0.50563 | 0.0 | 88.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016049 | 0.016049 | 0.016049 | 0.0 | 2.80 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.10 Other | | 0.05085 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014827 -409.58285 -409.58285 -53.426871 20.498949 -12.156776 -168.62278 -409.58285 0 1014900 -409.58298 -409.58298 -2.629162 0.64241947 -6.6346592 -1.8952464 -409.58298 0 1015000 -409.58299 -409.58299 -0.031549039 -0.74291057 -1.8063827 2.4546461 -409.58299 0 1015100 -409.58299 -409.58299 1.5187307 0.19424141 2.1323501 2.2296006 -409.58299 0 1015200 -409.58299 -409.58299 -0.07243727 -1.0868607 -0.53247344 1.4020224 -409.58299 0 1015300 -409.58299 -409.58299 0.0071637417 0.0093016017 0.028899817 -0.016710193 -409.58299 0 1015400 -409.58299 -409.58299 0.0023095709 0.0011181381 0.0028514456 0.0029591289 -409.58299 0 1015500 -409.58299 -409.58299 1.0384788e-05 -0.00032481582 7.0042861e-06 0.00034896589 -409.58299 0 1015600 -409.58299 -409.58299 -1.2546925e-07 8.6322085e-07 -5.8156356e-07 -6.5806505e-07 -409.58299 0 1015700 -409.58299 -409.58299 -4.6700051e-10 1.8919565e-10 -1.3963786e-09 -1.9381857e-10 -409.58299 0 1015740 -409.58299 -409.58299 -5.4487334e-09 -5.681354e-09 -6.0209581e-09 -4.6438882e-09 -409.58299 0 Loop time of 0.880327 on 1 procs for 913 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.582846442 -409.582986697 -409.582986697 Force two-norm initial, final = 0.153977 8.73852e-12 Force max component initial, final = 0.144654 5.16487e-12 Final line search alpha, max atom move = 1 5.16487e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76842 | 0.76842 | 0.76842 | 0.0 | 87.29 Neigh | 0.0094268 | 0.0094268 | 0.0094268 | 0.0 | 1.07 Comm | 0.024911 | 0.024911 | 0.024911 | 0.0 | 2.83 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.10 Other | | 0.07656 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015740 -409.60858 -409.60858 -106.44087 31.447122 -12.004469 -338.76527 -409.60858 0 1015800 -409.6091 -409.6091 7.6900415 7.8602364 7.0402624 8.1696257 -409.6091 0 1015900 -409.60911 -409.60911 -0.85060247 -0.9409581 -1.0549057 -0.55594364 -409.60911 0 1016000 -409.60911 -409.60911 0.026677392 -0.44067923 0.20703158 0.31367983 -409.60911 0 1016100 -409.60911 -409.60911 -0.00057538272 -0.00073103858 -0.00024711815 -0.00074799142 -409.60911 0 1016200 -409.60911 -409.60911 2.3633248e-06 2.2382984e-06 2.6368979e-06 2.2147779e-06 -409.60911 0 1016300 -409.60911 -409.60911 5.1441876e-08 5.3005917e-08 4.1211545e-08 6.0108165e-08 -409.60911 0 1016308 -409.60911 -409.60911 1.1216458e-08 5.2224836e-09 4.1423185e-09 2.4284571e-08 -409.60911 0 Loop time of 0.572601 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 = -409.608583748 -409.6091058 -409.6091058 Force two-norm initial, final = 0.306255 3.55502e-11 Force max component initial, final = 0.290596 2.0832e-11 Final line search alpha, max atom move = 1 2.0832e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48205 | 0.48205 | 0.48205 | 0.0 | 84.19 Neigh | 0.024114 | 0.024114 | 0.024114 | 0.0 | 4.21 Comm | 0.017004 | 0.017004 | 0.017004 | 0.0 | 2.97 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.09 Other | | 0.04878 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016308 -409.64522 -409.64522 -154.83523 57.803508 -11.898222 -510.41097 -409.64522 0 1016400 -409.64637 -409.64637 3.1013029 -0.35824561 3.6500959 6.0120584 -409.64637 0 1016500 -409.64637 -409.64637 1.8632627 -1.1554 2.4741351 4.271053 -409.64637 0 1016600 -409.64637 -409.64637 0.99901898 2.1741535 1.2381093 -0.41520586 -409.64637 0 1016700 -409.64638 -409.64638 -0.00057793974 0.047030479 -0.032247982 -0.016516316 -409.64638 0 1016738 -409.64638 -409.64638 0.0026011871 -0.050694401 0.043592824 0.014905139 -409.64638 0 Loop time of 0.407762 on 1 procs for 430 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.645224619 -409.646375138 -409.646375138 Force two-norm initial, final = 0.460698 6.06323e-05 Force max component initial, final = 0.437791 4.34727e-05 Final line search alpha, max atom move = 1 4.34727e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3394 | 0.3394 | 0.3394 | 0.0 | 83.23 Neigh | 0.022053 | 0.022053 | 0.022053 | 0.0 | 5.41 Comm | 0.012723 | 0.012723 | 0.012723 | 0.0 | 3.12 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.09 Other | | 0.03317 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016738 -409.6928 -409.6928 -206.24086 86.172395 -15.804683 -689.0903 -409.6928 0 1016800 -409.69482 -409.69482 10.673352 -2.3446206 15.925051 18.439626 -409.69482 0 1016900 -409.69486 -409.69486 1.0989453 3.7080614 2.9977179 -3.4089434 -409.69486 0 1017000 -409.69486 -409.69486 0.88968104 0.12498454 1.3723882 1.1716704 -409.69486 0 1017100 -409.69486 -409.69486 -0.02393557 -0.022397741 -0.021631613 -0.027777356 -409.69486 0 1017200 -409.69486 -409.69486 -7.9596106e-06 -1.5815725e-05 -6.7469974e-06 -1.3161097e-06 -409.69486 0 1017296 -409.69486 -409.69486 -7.9286165e-09 2.2166743e-09 5.7648569e-09 -3.1767381e-08 -409.69486 0 Loop time of 0.539169 on 1 procs for 558 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.692801033 -409.694860047 -409.694860047 Force two-norm initial, final = 0.621064 5.73647e-11 Force max component initial, final = 0.590958 2.72455e-11 Final line search alpha, max atom move = 1 2.72455e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45063 | 0.45063 | 0.45063 | 0.0 | 83.58 Neigh | 0.027955 | 0.027955 | 0.027955 | 0.0 | 5.18 Comm | 0.016056 | 0.016056 | 0.016056 | 0.0 | 2.98 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.09 Other | | 0.04393 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1017296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017296 -409.75228 -409.75228 -262.68022 101.75509 -22.679299 -867.11645 -409.75228 0 1017300 -409.75382 -409.75382 -894.69821 -1470.9907 -761.23137 -451.87256 -409.75382 0 1017400 -409.75552 -409.75552 -2.6086363 1.2740112 -7.5194886 -1.5804314 -409.75552 0 1017500 -409.75552 -409.75552 0.4644773 3.4093831 -0.56001475 -1.4559365 -409.75552 0 1017600 -409.75552 -409.75552 -0.5459554 0.45138545 -1.1103341 -0.97891756 -409.75552 0 1017700 -409.75552 -409.75552 0.0013360758 0.0011856289 0.0014341107 0.0013884878 -409.75552 0 1017800 -409.75552 -409.75552 9.8534233e-07 3.3810798e-06 3.043719e-06 -3.4687718e-06 -409.75552 0 1017900 -409.75552 -409.75552 -9.5761811e-09 -1.4128276e-08 4.6915862e-08 -6.151613e-08 -409.75552 0 1017966 -409.75552 -409.75552 1.5405028e-08 1.3179582e-08 1.2498531e-08 2.0536971e-08 -409.75552 0 Loop time of 0.626958 on 1 procs for 670 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.752277561 -409.755520886 -409.755520886 Force two-norm initial, final = 0.77958 2.5718e-11 Force max component initial, final = 0.743479 1.76105e-11 Final line search alpha, max atom move = 1 1.76105e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5326 | 0.5326 | 0.5326 | 0.0 | 84.95 Neigh | 0.023888 | 0.023888 | 0.023888 | 0.0 | 3.81 Comm | 0.01821 | 0.01821 | 0.01821 | 0.0 | 2.90 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.09 Other | | 0.05156 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1017966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017966 -409.82456 -409.82456 -312.07485 110.57405 -26.255502 -1020.5431 -409.82456 0 1018000 -409.82885 -409.82885 -5.5933576 -14.919941 -8.9161274 7.0559955 -409.82885 0 1018100 -409.8291 -409.8291 -5.3135548 -5.8126772 -4.844814 -5.2831731 -409.8291 0 1018200 -409.8291 -409.8291 1.8069049 6.3725556 1.7957233 -2.7475644 -409.8291 0 1018300 -409.8291 -409.8291 0.17999923 0.036487752 0.33557097 0.16793895 -409.8291 0 1018400 -409.8291 -409.8291 -0.024939538 -0.032187729 -0.019684225 -0.02294666 -409.8291 0 1018500 -409.8291 -409.8291 -8.7221305e-05 6.5638414e-05 0.00018162174 -0.00050892407 -409.8291 0 1018600 -409.8291 -409.8291 -9.7717858e-05 -4.705308e-05 -0.00015857185 -8.7528643e-05 -409.8291 0 1018700 -409.8291 -409.8291 -1.7829932e-06 -1.0042031e-05 2.4440667e-06 2.2489847e-06 -409.8291 0 1018800 -409.8291 -409.8291 -1.9932366e-08 -2.3529489e-08 -9.357614e-09 -2.6909997e-08 -409.8291 0 1018801 -409.8291 -409.8291 2.8094708e-09 6.6891345e-10 1.0301225e-08 -2.5417262e-09 -409.8291 0 Loop time of 0.817209 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 = -409.824562238 -409.829103537 -409.829103537 Force two-norm initial, final = 0.916445 1.10365e-11 Force max component initial, final = 0.874799 8.82751e-12 Final line search alpha, max atom move = 1 8.82751e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69048 | 0.69048 | 0.69048 | 0.0 | 84.49 Neigh | 0.03326 | 0.03326 | 0.03326 | 0.0 | 4.07 Comm | 0.02406 | 0.02406 | 0.02406 | 0.0 | 2.94 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.09 Other | | 0.06854 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 1018801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018801 -409.90918 -409.90918 -343.64893 119.53811 -23.688773 -1126.7961 -409.90918 0 1018900 -409.91484 -409.91484 13.331781 13.546041 35.702812 -9.2535104 -409.91484 0 1019000 -409.91487 -409.91487 -0.91650177 -1.0483134 -1.8161635 0.11497156 -409.91487 0 1019100 -409.91487 -409.91487 -0.1013388 -0.86669396 0.73097277 -0.16829522 -409.91487 0 1019200 -409.91487 -409.91487 -0.00093582701 -0.0048313051 -0.0017949782 0.0038188023 -409.91487 0 1019213 -409.91487 -409.91487 0.019988559 -0.00020935185 0.035121017 0.025054013 -409.91487 0 Loop time of 0.415597 on 1 procs for 412 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.909183992 -409.914872556 -409.914872556 Force two-norm initial, final = 1.01279 3.75525e-05 Force max component initial, final = 0.965579 3.00866e-05 Final line search alpha, max atom move = 1 3.00866e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32402 | 0.32402 | 0.32402 | 0.0 | 77.97 Neigh | 0.046407 | 0.046407 | 0.046407 | 0.0 | 11.17 Comm | 0.013391 | 0.013391 | 0.013391 | 0.0 | 3.22 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.09 Other | | 0.03134 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 110 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019213 -410.00379 -410.00379 -361.49863 116.05512 -19.712279 -1180.8387 -410.00379 0 1019300 -410.01024 -410.01024 7.4619319 61.096381 -41.760777 3.0501921 -410.01024 0 1019400 -410.0103 -410.0103 -0.39448054 3.724194 -4.3399114 -0.56772416 -410.0103 0 1019500 -410.0103 -410.0103 -0.46854073 -0.61419383 -0.45642135 -0.33500702 -410.0103 0 1019600 -410.0103 -410.0103 0.0065432438 -0.00043673002 0.013233173 0.0068332889 -410.0103 0 1019700 -410.0103 -410.0103 1.712898e-05 0.00046819875 -0.00053302651 0.0001162147 -410.0103 0 1019800 -410.0103 -410.0103 4.8515061e-05 5.4475047e-05 4.8481375e-05 4.258876e-05 -410.0103 0 1019825 -410.0103 -410.0103 8.2474773e-06 2.4262624e-05 -5.2079439e-06 5.6877516e-06 -410.0103 0 Loop time of 0.602893 on 1 procs for 612 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.00378955 -410.010297949 -410.010297949 Force two-norm initial, final = 1.063 2.20281e-08 Force max component initial, final = 1.01155 2.0773e-08 Final line search alpha, max atom move = 1 2.0773e-08 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49355 | 0.49355 | 0.49355 | 0.0 | 81.86 Neigh | 0.042603 | 0.042603 | 0.042603 | 0.0 | 7.07 Comm | 0.018394 | 0.018394 | 0.018394 | 0.0 | 3.05 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.09 Other | | 0.04768 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1019825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019825 -410.10452 -410.10452 -371.07694 87.467563 -14.901795 -1185.7966 -410.10452 0 1019900 -410.11124 -410.11124 34.803985 76.550479 -34.497981 62.359456 -410.11124 0 1020000 -410.1114 -410.1114 0.51109795 4.1422749 -6.1197043 3.5107232 -410.1114 0 1020100 -410.1114 -410.1114 -0.79907938 -3.1744455 -1.0771277 1.8543351 -410.1114 0 1020200 -410.11141 -410.11141 0.92066258 0.91953783 3.7129657 -1.8705158 -410.11141 0 1020300 -410.11141 -410.11141 0.070317395 -0.0047788929 0.21718263 -0.0014515575 -410.11141 0 1020400 -410.11141 -410.11141 -0.087128494 -0.069268409 -0.15652817 -0.035588905 -410.11141 0 1020500 -410.11141 -410.11141 0.0020365252 0.008358892 -0.00022491806 -0.0020243984 -410.11141 0 1020600 -410.11141 -410.11141 9.4305513e-05 9.4621198e-05 9.2898144e-05 9.5397197e-05 -410.11141 0 1020700 -410.11141 -410.11141 -9.2824746e-09 -7.9489011e-09 1.2227843e-08 -3.2126366e-08 -410.11141 0 1020785 -410.11141 -410.11141 9.9564942e-09 4.1343397e-09 2.0642948e-08 5.0921949e-09 -410.11141 0 Loop time of 0.966595 on 1 procs for 960 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.104524621 -410.111405962 -410.111405962 Force two-norm initial, final = 1.06838 1.88091e-11 Force max component initial, final = 1.01546 1.76721e-11 Final line search alpha, max atom move = 1 1.76721e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81562 | 0.81562 | 0.81562 | 0.0 | 84.38 Neigh | 0.041573 | 0.041573 | 0.041573 | 0.0 | 4.30 Comm | 0.028072 | 0.028072 | 0.028072 | 0.0 | 2.90 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.09 Other | | 0.08024 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 1020785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020785 -410.20616 -410.20616 -364.20556 43.305576 0.95796863 -1136.8802 -410.20616 0 1020800 -410.21195 -410.21195 -144.20709 -111.7099 -61.078796 -259.83259 -410.21195 0 1020900 -410.21275 -410.21275 -28.569795 -53.65783 7.3628415 -39.414396 -410.21275 0 1021000 -410.21279 -410.21279 -2.2858889 -2.8149225 -3.9139331 -0.12881118 -410.21279 0 1021100 -410.21279 -410.21279 -0.19991578 0.63996889 -0.60514873 -0.63456751 -410.21279 0 1021200 -410.21279 -410.21279 -0.047252136 -0.31143132 0.46803126 -0.29835635 -410.21279 0 1021300 -410.21279 -410.21279 -0.12876162 -0.13281674 -0.18356294 -0.06990519 -410.21279 0 1021400 -410.21279 -410.21279 -0.00030034621 -5.4626609e-05 -0.0012938314 0.00044741941 -410.21279 0 1021500 -410.21279 -410.21279 0.0014551327 0.0030534264 7.7339708e-05 0.0012346321 -410.21279 0 1021600 -410.21279 -410.21279 1.5870035e-08 -4.4869299e-07 4.8443801e-07 1.1865084e-08 -410.21279 0 1021665 -410.21279 -410.21279 -2.1484384e-09 -6.4928161e-10 -2.4231285e-09 -3.3729052e-09 -410.21279 0 Loop time of 0.866097 on 1 procs for 880 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.206163214 -410.212788861 -410.212788861 Force two-norm initial, final = 1.02516 4.27818e-12 Force max component initial, final = 0.973252 2.88806e-12 Final line search alpha, max atom move = 1 2.88806e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72104 | 0.72104 | 0.72104 | 0.0 | 83.25 Neigh | 0.04874 | 0.04874 | 0.04874 | 0.0 | 5.63 Comm | 0.025798 | 0.025798 | 0.025798 | 0.0 | 2.98 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.09 Other | | 0.06956 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 110 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021665 -410.30194 -410.30194 -333.18409 -7.998531 34.937094 -1026.4908 -410.30194 0 1021700 -410.30727 -410.30727 -38.473865 -13.235289 -24.685946 -77.50036 -410.30727 0 1021800 -410.30755 -410.30755 -14.232524 -37.615269 -4.496121 -0.58618065 -410.30755 0 1021900 -410.30756 -410.30756 -0.52228213 -0.34440278 -0.07974597 -1.1426976 -410.30756 0 1022000 -410.30756 -410.30756 -0.6427678 -1.0225341 -0.46081712 -0.44495216 -410.30756 0 1022100 -410.30756 -410.30756 -0.067981932 -0.34451134 0.020217506 0.12034803 -410.30756 0 1022200 -410.30756 -410.30756 0.002407876 0.0024249091 0.0025229019 0.002275817 -410.30756 0 1022267 -410.30756 -410.30756 0.00022535489 -0.00068188494 -0.00015657132 0.0015145209 -410.30756 0 Loop time of 0.611511 on 1 procs for 602 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.301938892 -410.307561099 -410.307561099 Force two-norm initial, final = 0.927595 1.47432e-06 Force max component initial, final = 0.878478 1.29641e-06 Final line search alpha, max atom move = 1 1.29641e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49684 | 0.49684 | 0.49684 | 0.0 | 81.25 Neigh | 0.04695 | 0.04695 | 0.04695 | 0.0 | 7.68 Comm | 0.01902 | 0.01902 | 0.01902 | 0.0 | 3.11 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.09 Other | | 0.04804 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1022267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022267 -410.38403 -410.38403 -276.5737 -67.327958 85.250351 -847.64349 -410.38403 0 1022300 -410.38777 -410.38777 -34.398242 -66.358997 35.033236 -71.868966 -410.38777 0 1022400 -410.38799 -410.38799 -0.99663695 -6.6058067 0.56668991 3.049206 -410.38799 0 1022500 -410.38799 -410.38799 4.9573931 3.7706013 3.4334645 7.6681135 -410.38799 0 1022600 -410.388 -410.388 -1.2533704 -3.1568 -2.6116261 2.0083149 -410.388 0 1022700 -410.388 -410.388 1.0809823 1.5274195 0.87439557 0.84113188 -410.388 0 1022800 -410.388 -410.388 0.051451298 0.026476359 0.092951021 0.034926515 -410.388 0 1022900 -410.388 -410.388 0.00017857044 0.00055118433 0.00010148865 -0.00011696166 -410.388 0 1023000 -410.388 -410.388 -2.7290208e-06 -1.3313037e-05 -1.0029526e-05 1.5155501e-05 -410.388 0 1023100 -410.388 -410.388 5.5965256e-09 5.1971266e-08 4.6257813e-09 -3.980747e-08 -410.388 0 1023118 -410.388 -410.388 9.1893608e-09 1.5666148e-08 2.1747749e-09 9.7271597e-09 -410.388 0 Loop time of 0.857324 on 1 procs for 851 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 = -410.384030051 -410.387998214 -410.387998214 Force two-norm initial, final = 0.772719 1.5996e-11 Force max component initial, final = 0.72522 1.33992e-11 Final line search alpha, max atom move = 1 1.33992e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72856 | 0.72856 | 0.72856 | 0.0 | 84.98 Neigh | 0.030581 | 0.030581 | 0.030581 | 0.0 | 3.57 Comm | 0.024741 | 0.024741 | 0.024741 | 0.0 | 2.89 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.09 Other | | 0.07251 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 1023118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023118 -410.4449 -410.4449 -196.80834 -133.86827 145.42358 -601.98034 -410.4449 0 1023200 -410.44697 -410.44697 -1.4749853 -31.21676 36.004693 -9.2128894 -410.44697 0 1023300 -410.44699 -410.44699 0.32854111 0.066927076 0.46416457 0.45453167 -410.44699 0 1023400 -410.44699 -410.44699 0.031367523 -0.14012211 0.057281888 0.1769428 -410.44699 0 1023500 -410.44699 -410.44699 0.0017510181 0.10746504 0.073067614 -0.1752796 -410.44699 0 1023600 -410.44699 -410.44699 0.00050782955 0.00098512097 0.0001525544 0.00038581329 -410.44699 0 1023700 -410.44699 -410.44699 1.9853752e-07 1.3139547e-07 -3.2665898e-09 4.6748367e-07 -410.44699 0 1023800 -410.44699 -410.44699 -1.1787715e-09 -8.469617e-09 4.2465799e-09 6.8672274e-10 -410.44699 0 1023886 -410.44699 -410.44699 1.1055616e-09 6.0530123e-10 9.6411488e-10 1.7472687e-09 -410.44699 0 Loop time of 0.783124 on 1 procs for 768 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.444902091 -410.446990834 -410.446990834 Force two-norm initial, final = 0.571932 3.27794e-12 Force max component initial, final = 0.514923 1.4948e-12 Final line search alpha, max atom move = 1 1.4948e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6671 | 0.6671 | 0.6671 | 0.0 | 85.18 Neigh | 0.026422 | 0.026422 | 0.026422 | 0.0 | 3.37 Comm | 0.022476 | 0.022476 | 0.022476 | 0.0 | 2.87 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.09 Other | | 0.06627 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 Neighbor list builds = 55 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023886 -410.47933 -410.47933 -102.684 -201.85749 206.12292 -312.31743 -410.47933 0 1023900 -410.4799 -410.4799 116.48462 136.37589 137.33799 75.739995 -410.4799 0 1024000 -410.47997 -410.47997 -5.0107658 -6.0777215 -4.2920452 -4.6625306 -410.47997 0 1024100 -410.47997 -410.47997 -0.63240612 0.060807972 -0.53659398 -1.4214324 -410.47997 0 1024200 -410.47997 -410.47997 -0.099387104 -0.02153154 -0.13219138 -0.14443839 -410.47997 0 1024300 -410.47997 -410.47997 -0.1505555 -0.12901195 -0.15711386 -0.1655407 -410.47997 0 1024400 -410.47997 -410.47997 -0.032012737 -0.024665011 -0.034735211 -0.036637988 -410.47997 0 1024469 -410.47997 -410.47997 0.019068175 -0.0098362185 0.074167287 -0.0071265452 -410.47997 0 Loop time of 0.583484 on 1 procs for 583 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.479326432 -410.479968905 -410.479968905 Force two-norm initial, final = 0.377514 6.61877e-05 Force max component initial, final = 0.267109 6.34143e-05 Final line search alpha, max atom move = 1 6.34143e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5029 | 0.5029 | 0.5029 | 0.0 | 86.19 Neigh | 0.013213 | 0.013213 | 0.013213 | 0.0 | 2.26 Comm | 0.016559 | 0.016559 | 0.016559 | 0.0 | 2.84 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.09 Other | | 0.05016 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024469 -410.48627 -410.48627 -10.703157 -264.39423 256.20824 -23.923479 -410.48627 0 1024500 -410.48635 -410.48635 5.2222207 6.041916 7.1724728 2.4522732 -410.48635 0 1024600 -410.48635 -410.48635 0.179293 -0.045518128 0.1393845 0.44401263 -410.48635 0 1024700 -410.48635 -410.48635 0.043053464 -0.045086113 0.09455841 0.079688096 -410.48635 0 1024800 -410.48635 -410.48635 0.040263926 0.066878543 0.11747684 -0.063563603 -410.48635 0 1024900 -410.48635 -410.48635 0.0027070617 0.0032677058 0.0030122432 0.001841236 -410.48635 0 1025000 -410.48635 -410.48635 7.3783239e-06 1.7674925e-05 1.2758478e-05 -8.2984312e-06 -410.48635 0 1025100 -410.48635 -410.48635 3.5991559e-07 5.8109404e-07 4.9012925e-07 8.5234748e-09 -410.48635 0 1025171 -410.48635 -410.48635 -2.3963428e-08 5.1971292e-09 -1.9677062e-08 -5.7410353e-08 -410.48635 0 Loop time of 0.652536 on 1 procs for 702 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.486266974 -410.486352945 -410.486352945 Force two-norm initial, final = 0.316601 5.45894e-11 Force max component initial, final = 0.226105 4.90964e-11 Final line search alpha, max atom move = 1 4.90964e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57014 | 0.57014 | 0.57014 | 0.0 | 87.37 Neigh | 0.0080287 | 0.0080287 | 0.0080287 | 0.0 | 1.23 Comm | 0.018173 | 0.018173 | 0.018173 | 0.0 | 2.79 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.10 Other | | 0.05545 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19754 ave 19754 max 19754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19754 Ave neighs/atom = 170.293 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 : 1025171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025171 -410.46918 -410.46918 61.840305 -315.66602 286.17949 215.00745 -410.46918 0 1025200 -410.46948 -410.46948 -3.6896352 -4.2166455 -4.1706518 -2.6816083 -410.46948 0 1025300 -410.46949 -410.46949 -0.39911264 -0.8318818 -0.58150755 0.21605143 -410.46949 0 1025400 -410.46949 -410.46949 0.0079036227 -0.17111743 -0.19238715 0.38721545 -410.46949 0 1025500 -410.46949 -410.46949 0.71173195 0.54610222 0.80969574 0.77939788 -410.46949 0 1025600 -410.46949 -410.46949 0.013498765 0.061235553 -0.06041086 0.039671603 -410.46949 0 1025700 -410.46949 -410.46949 0.00019706281 -0.0093549236 0.011913142 -0.0019670298 -410.46949 0 1025757 -410.46949 -410.46949 2.8952332e-05 -0.00020981922 0.00082654357 -0.00052986735 -410.46949 0 Loop time of 0.555005 on 1 procs for 586 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.469179487 -410.469490389 -410.469490389 Force two-norm initial, final = 0.413112 9.89736e-07 Force max component initial, final = 0.26995 7.06712e-07 Final line search alpha, max atom move = 1 7.06712e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48527 | 0.48527 | 0.48527 | 0.0 | 87.44 Neigh | 0.0062809 | 0.0062809 | 0.0062809 | 0.0 | 1.13 Comm | 0.0154 | 0.0154 | 0.0154 | 0.0 | 2.77 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.09 Other | | 0.04742 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19770 ave 19770 max 19770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19770 Ave neighs/atom = 170.431 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025757 -410.43439 -410.43439 109.36647 -346.67975 294.37816 380.401 -410.43439 0 1025800 -410.4352 -410.4352 -25.084796 7.3254653 -47.196682 -35.383172 -410.4352 0 1025900 -410.43522 -410.43522 -0.0019144135 0.24061588 -0.029992389 -0.21636673 -410.43522 0 1026000 -410.43522 -410.43522 0.0097539216 0.020998027 0.0074253265 0.00083841093 -410.43522 0 1026100 -410.43522 -410.43522 0.00029984798 2.3051446e-05 0.00053305217 0.00034344032 -410.43522 0 1026200 -410.43522 -410.43522 -2.3533512e-06 2.2951008e-05 -2.0318675e-05 -9.6923862e-06 -410.43522 0 1026271 -410.43522 -410.43522 8.3202588e-09 -1.6008646e-08 1.7243562e-08 2.372586e-08 -410.43522 0 Loop time of 0.475562 on 1 procs for 514 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.434385037 -410.435222597 -410.435222597 Force two-norm initial, final = 0.520208 2.87189e-11 Force max component initial, final = 0.325324 2.02885e-11 Final line search alpha, max atom move = 1 2.02885e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40785 | 0.40785 | 0.40785 | 0.0 | 85.76 Neigh | 0.014968 | 0.014968 | 0.014968 | 0.0 | 3.15 Comm | 0.013537 | 0.013537 | 0.013537 | 0.0 | 2.85 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.09 Other | | 0.03868 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 1026271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026271 -410.38903 -410.38903 138.54116 -346.02274 283.51433 478.13191 -410.38903 0 1026300 -410.39025 -410.39025 -14.358723 -13.629358 29.811125 -59.257938 -410.39025 0 1026400 -410.39029 -410.39029 0.63876251 0.69213067 0.69609186 0.52806499 -410.39029 0 1026500 -410.39029 -410.39029 0.33863168 0.28731524 0.3078746 0.42070519 -410.39029 0 1026600 -410.39029 -410.39029 0.0159756 -0.13385621 0.079348345 0.10243467 -410.39029 0 1026700 -410.39029 -410.39029 -7.1698148e-06 2.0493162e-06 -6.3497381e-06 -1.7209022e-05 -410.39029 0 1026800 -410.39029 -410.39029 1.8806188e-07 1.7884199e-07 1.8343438e-07 2.0190927e-07 -410.39029 0 1026900 -410.39029 -410.39029 -5.6773085e-08 -9.3308838e-08 -4.707671e-08 -2.9933706e-08 -410.39029 0 1026917 -410.39029 -410.39029 4.1296367e-09 1.2402806e-09 1.0929242e-08 2.1938747e-10 -410.39029 0 Loop time of 0.615614 on 1 procs for 646 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.38902704 -410.39029244 -410.39029244 Force two-norm initial, final = 0.579078 1.48332e-11 Force max component initial, final = 0.408936 9.34675e-12 Final line search alpha, max atom move = 1 9.34675e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53015 | 0.53015 | 0.53015 | 0.0 | 86.12 Neigh | 0.015947 | 0.015947 | 0.015947 | 0.0 | 2.59 Comm | 0.017348 | 0.017348 | 0.017348 | 0.0 | 2.82 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.10 Other | | 0.05143 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19754 ave 19754 max 19754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19754 Ave neighs/atom = 170.293 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 : 1026917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026917 -410.33983 -410.33983 160.09046 -302.01848 258.03529 524.25456 -410.33983 0 1027000 -410.34127 -410.34127 -0.11163057 -2.6278914 0.09101209 2.2019876 -410.34127 0 1027100 -410.34127 -410.34127 -0.52630485 -0.46363631 -0.61529202 -0.49998623 -410.34127 0 1027200 -410.34127 -410.34127 -0.23126127 -0.11615834 -0.2820949 -0.29553057 -410.34127 0 1027300 -410.34127 -410.34127 0.19274447 0.22999349 0.27050817 0.077731739 -410.34127 0 1027400 -410.34127 -410.34127 0.033089989 0.044185422 0.033313694 0.021770853 -410.34127 0 1027407 -410.34127 -410.34127 -0.014320722 0.024899628 -0.00071761713 -0.067144177 -410.34127 0 Loop time of 0.450385 on 1 procs for 490 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 = -410.339830831 -410.341270369 -410.341270369 Force two-norm initial, final = 0.584598 6.29979e-05 Force max component initial, final = 0.448427 5.74256e-05 Final line search alpha, max atom move = 1 5.74256e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38381 | 0.38381 | 0.38381 | 0.0 | 85.22 Neigh | 0.016315 | 0.016315 | 0.016315 | 0.0 | 3.62 Comm | 0.013013 | 0.013013 | 0.013013 | 0.0 | 2.89 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.09 Other | | 0.03674 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027407 -410.29247 -410.29247 180.10889 -210.78028 222.95384 528.15312 -410.29247 0 1027500 -410.29383 -410.29383 3.1566065 0.94287443 4.5852811 3.941664 -410.29383 0 1027600 -410.29383 -410.29383 2.2940269 0.81300159 4.2954125 1.7736665 -410.29383 0 1027700 -410.29383 -410.29383 0.91032182 -0.11917355 1.2636752 1.5864638 -410.29383 0 1027800 -410.29383 -410.29383 -0.088680949 0.3041023 0.091220819 -0.66136596 -410.29383 0 1027900 -410.29383 -410.29383 -0.21088879 0.051345425 -0.068293971 -0.61571781 -410.29383 0 1027983 -410.29383 -410.29383 0.025696183 0.15386069 -0.026536381 -0.050235763 -410.29383 0 Loop time of 0.557184 on 1 procs for 576 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.292468216 -410.293832229 -410.293832229 Force two-norm initial, final = 0.544815 0.000147263 Force max component initial, final = 0.451813 0.000131663 Final line search alpha, max atom move = 1 0.000131663 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47352 | 0.47352 | 0.47352 | 0.0 | 84.98 Neigh | 0.019519 | 0.019519 | 0.019519 | 0.0 | 3.50 Comm | 0.016274 | 0.016274 | 0.016274 | 0.0 | 2.92 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.09 Other | | 0.0473 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1027983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027983 -410.25125 -410.25125 194.49957 -90.743046 182.3889 491.85284 -410.25125 0 1028000 -410.25222 -410.25222 3.8836189 26.611877 18.963205 -33.924225 -410.25222 0 1028100 -410.25236 -410.25236 -1.2339353 -2.6105293 -0.61965304 -0.47162356 -410.25236 0 1028200 -410.25236 -410.25236 0.31001285 0.27058485 0.026335539 0.63311815 -410.25236 0 1028300 -410.25236 -410.25236 -0.17082563 0.075850044 -0.095003617 -0.4933233 -410.25236 0 1028400 -410.25236 -410.25236 -0.054701029 -0.083036682 0.052947353 -0.13401376 -410.25236 0 1028500 -410.25236 -410.25236 -1.3257931e-05 0.00024954075 -3.5310902e-05 -0.00025400365 -410.25236 0 1028600 -410.25236 -410.25236 -1.4120837e-05 2.7552684e-05 -2.72246e-05 -4.2690594e-05 -410.25236 0 1028700 -410.25236 -410.25236 2.2480631e-08 4.1646387e-08 -2.6060539e-08 5.1856046e-08 -410.25236 0 1028754 -410.25236 -410.25236 -8.9243585e-10 -3.4339408e-09 -2.1214225e-09 2.8780557e-09 -410.25236 0 Loop time of 0.703354 on 1 procs for 771 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.251252497 -410.252355709 -410.252355709 Force two-norm initial, final = 0.475709 1.05603e-11 Force max component initial, final = 0.420815 2.93868e-12 Final line search alpha, max atom move = 1 2.93868e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.609 | 0.609 | 0.609 | 0.0 | 86.59 Neigh | 0.014518 | 0.014518 | 0.014518 | 0.0 | 2.06 Comm | 0.019871 | 0.019871 | 0.019871 | 0.0 | 2.83 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.09 Other | | 0.05917 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 1028754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028754 -410.21913 -410.21913 189.80734 16.966785 138.01959 414.43564 -410.21913 0 1028800 -410.21984 -410.21984 18.316088 10.945833 15.04711 28.955319 -410.21984 0 1028900 -410.21986 -410.21986 -0.32043896 -0.83979513 -0.61640305 0.49488129 -410.21986 0 1029000 -410.21986 -410.21986 -0.17843753 0.29682743 0.24163368 -1.0737737 -410.21986 0 1029100 -410.21986 -410.21986 -0.077596901 -0.49587618 -0.24880208 0.51188756 -410.21986 0 1029164 -410.21986 -410.21986 -0.0074781553 0.079664482 0.018131933 -0.12023088 -410.21986 0 Loop time of 0.411275 on 1 procs for 410 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 = -410.219130802 -410.219864019 -410.219864019 Force two-norm initial, final = 0.389827 0.000125149 Force max component initial, final = 0.354631 0.000102879 Final line search alpha, max atom move = 1 0.000102879 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33833 | 0.33833 | 0.33833 | 0.0 | 82.26 Neigh | 0.026124 | 0.026124 | 0.026124 | 0.0 | 6.35 Comm | 0.012573 | 0.012573 | 0.012573 | 0.0 | 3.06 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.08 Other | | 0.0338 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1029164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029164 -410.19792 -410.19792 151.11417 66.043138 88.265236 299.03415 -410.19792 0 1029200 -410.19826 -410.19826 2.0623764 10.446121 4.2979218 -8.5569134 -410.19826 0 1029300 -410.19827 -410.19827 0.46738752 0.75582224 0.098858901 0.54748141 -410.19827 0 1029400 -410.19827 -410.19827 0.001050256 0.006518062 -0.0005143405 -0.0028529535 -410.19827 0 1029500 -410.19827 -410.19827 0.0017513516 0.0021386928 0.0017087857 0.0014065762 -410.19827 0 1029600 -410.19827 -410.19827 7.1788783e-09 -7.9752479e-09 1.7799237e-08 1.1712646e-08 -410.19827 0 1029700 -410.19827 -410.19827 -1.5792963e-09 -2.1517401e-09 -1.3211712e-09 -1.2649777e-09 -410.19827 0 1029768 -410.19827 -410.19827 -4.2270138e-09 -2.4435106e-09 -7.5548114e-09 -2.6827193e-09 -410.19827 0 Loop time of 0.5694 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 = -410.197924357 -410.198274144 -410.198274144 Force two-norm initial, final = 0.282367 7.34115e-12 Force max component initial, final = 0.255919 6.46641e-12 Final line search alpha, max atom move = 1 6.46641e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48669 | 0.48669 | 0.48669 | 0.0 | 85.47 Neigh | 0.016438 | 0.016438 | 0.016438 | 0.0 | 2.89 Comm | 0.016692 | 0.016692 | 0.016692 | 0.0 | 2.93 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.10 Other | | 0.04892 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029768 -410.18849 -410.18849 79.507593 47.158561 32.813217 158.551 -410.18849 0 1029800 -410.18856 -410.18856 -7.6846968 -33.786914 20.980398 -10.247574 -410.18856 0 1029900 -410.18857 -410.18857 -0.37101407 -0.27149436 -0.51146642 -0.33008143 -410.18857 0 1030000 -410.18857 -410.18857 0.0087643789 0.003566054 0.048329499 -0.025602416 -410.18857 0 1030100 -410.18857 -410.18857 0.0013952959 0.0045245435 0.011019331 -0.011357987 -410.18857 0 1030200 -410.18857 -410.18857 -3.5576625e-06 5.9400368e-06 -3.0246803e-05 1.3633779e-05 -410.18857 0 1030300 -410.18857 -410.18857 -1.2592678e-06 -1.0704117e-06 -1.1724468e-06 -1.5349449e-06 -410.18857 0 1030400 -410.18857 -410.18857 8.9444446e-11 8.3910407e-11 -5.3583981e-10 7.2026275e-10 -410.18857 0 1030406 -410.18857 -410.18857 1.3588633e-09 5.8019049e-09 2.5838828e-09 -4.3091978e-09 -410.18857 0 Loop time of 0.636492 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 = -410.188493187 -410.188571974 -410.188571974 Force two-norm initial, final = 0.147654 6.93251e-12 Force max component initial, final = 0.135706 4.96614e-12 Final line search alpha, max atom move = 1 4.96614e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54987 | 0.54987 | 0.54987 | 0.0 | 86.39 Neigh | 0.010272 | 0.010272 | 0.010272 | 0.0 | 1.61 Comm | 0.018623 | 0.018623 | 0.018623 | 0.0 | 2.93 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.10 Other | | 0.05697 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030406 -410.19084 -410.19084 -6.3882505 -3.1175054 -23.987534 7.9402881 -410.19084 0 1030500 -410.19087 -410.19087 -0.77918641 -2.7713621 0.71703479 -0.28323188 -410.19087 0 1030600 -410.19087 -410.19087 0.34464668 0.21068668 0.87250996 -0.049256591 -410.19087 0 1030700 -410.19087 -410.19087 -0.18343092 0.18293547 -0.438962 -0.29426623 -410.19087 0 1030800 -410.19087 -410.19087 -0.0007919124 -0.0040058943 0.0011507062 0.00047945089 -410.19087 0 1030900 -410.19087 -410.19087 4.4644591e-07 3.8447876e-05 -4.5614516e-05 8.5059779e-06 -410.19087 0 1031000 -410.19087 -410.19087 -5.8152191e-08 1.5871016e-10 -2.1642898e-07 4.1813692e-08 -410.19087 0 1031100 -410.19087 -410.19087 5.4922108e-08 9.9256751e-08 7.1643112e-08 -6.1335382e-09 -410.19087 0 1031103 -410.19087 -410.19087 -5.4870459e-08 -8.5080727e-08 -5.7092929e-08 -2.243772e-08 -410.19087 0 Loop time of 0.641985 on 1 procs for 697 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.190844005 -410.190866793 -410.190866793 Force two-norm initial, final = 0.0317729 9.14674e-11 Force max component initial, final = 0.0205325 7.28261e-11 Final line search alpha, max atom move = 1 7.28261e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56382 | 0.56382 | 0.56382 | 0.0 | 87.82 Neigh | 0.0032721 | 0.0032721 | 0.0032721 | 0.0 | 0.51 Comm | 0.018111 | 0.018111 | 0.018111 | 0.0 | 2.82 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.09 Other | | 0.05603 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1031103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031103 -410.20434 -410.20434 -82.084649 -30.680004 -76.041212 -139.53273 -410.20434 0 1031200 -410.20454 -410.20454 -0.18880398 -0.089997295 -0.61117359 0.13475896 -410.20454 0 1031300 -410.20454 -410.20454 -0.065186084 -0.07753014 -0.041076132 -0.076951979 -410.20454 0 1031392 -410.20454 -410.20454 -0.0013696583 -0.0011141301 -0.00062141172 -0.0023734331 -410.20454 0 Loop time of 0.275998 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 = -410.204343129 -410.204538316 -410.204538316 Force two-norm initial, final = 0.151994 2.33776e-06 Force max component initial, final = 0.119435 2.03152e-06 Final line search alpha, max atom move = 1 2.03152e-06 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23385 | 0.23385 | 0.23385 | 0.0 | 84.73 Neigh | 0.010559 | 0.010559 | 0.010559 | 0.0 | 3.83 Comm | 0.0081589 | 0.0081589 | 0.0081589 | 0.0 | 2.96 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.09 Other | | 0.02315 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4382 ave 4382 max 4382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031392 -410.22791 -410.22791 -131.20046 1.0555588 -120.80838 -273.84855 -410.22791 0 1031400 -410.22832 -410.22832 7.8828972 43.307865 -24.572504 4.9133302 -410.22832 0 1031500 -410.22844 -410.22844 -7.4376662 -0.29032059 -13.7486 -8.2740781 -410.22844 0 1031600 -410.22844 -410.22844 -0.24686247 -0.15671622 -0.49754685 -0.086324336 -410.22844 0 1031700 -410.22844 -410.22844 -0.012806273 0.0060812084 -0.016529832 -0.027970195 -410.22844 0 1031800 -410.22844 -410.22844 -0.00014457576 -0.0011047738 -0.0006926174 0.0013636639 -410.22844 0 1031900 -410.22844 -410.22844 -2.4668661e-06 -2.3348796e-06 -1.0817054e-06 -3.9840133e-06 -410.22844 0 1031991 -410.22844 -410.22844 -1.1109463e-09 1.4790302e-09 -1.4805869e-09 -3.331282e-09 -410.22844 0 Loop time of 0.561426 on 1 procs for 599 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.227910532 -410.228436997 -410.228436997 Force two-norm initial, final = 0.274053 5.8919e-12 Force max component initial, final = 0.234388 2.85126e-12 Final line search alpha, max atom move = 1 2.85126e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48072 | 0.48072 | 0.48072 | 0.0 | 85.62 Neigh | 0.014691 | 0.014691 | 0.014691 | 0.0 | 2.62 Comm | 0.016509 | 0.016509 | 0.016509 | 0.0 | 2.94 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.10 Other | | 0.04881 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 1031991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031991 -410.26012 -410.26012 -156.23966 81.32586 -160.65738 -389.38746 -410.26012 0 1032000 -410.26082 -410.26082 -163.68646 -59.042494 -152.06717 -279.94972 -410.26082 0 1032100 -410.26104 -410.26104 0.0072582078 0.14230083 -0.62049346 0.49996725 -410.26104 0 1032200 -410.26104 -410.26104 -0.29724971 -0.2455615 -0.40588765 -0.24029998 -410.26104 0 1032300 -410.26104 -410.26104 -0.17723588 -0.1002695 -0.33056763 -0.10087052 -410.26104 0 1032400 -410.26104 -410.26104 -7.1080763e-05 -0.0026600924 -0.0025761009 0.005022951 -410.26104 0 1032500 -410.26104 -410.26104 -0.001722623 -0.0017492149 -0.0021222834 -0.0012963707 -410.26104 0 1032600 -410.26104 -410.26104 -3.6766371e-07 -2.6508813e-07 -2.8426038e-07 -5.536426e-07 -410.26104 0 1032654 -410.26104 -410.26104 1.8177593e-07 1.1097032e-08 1.5267118e-07 3.8155959e-07 -410.26104 0 Loop time of 0.605797 on 1 procs for 663 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 = -410.260115391 -410.26104401 -410.26104401 Force two-norm initial, final = 0.387524 3.53779e-10 Force max component initial, final = 0.333243 3.26558e-10 Final line search alpha, max atom move = 1 3.26558e-10 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52047 | 0.52047 | 0.52047 | 0.0 | 85.91 Neigh | 0.015316 | 0.015316 | 0.015316 | 0.0 | 2.53 Comm | 0.017686 | 0.017686 | 0.017686 | 0.0 | 2.92 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.10 Other | | 0.05161 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032654 -410.29896 -410.29896 -169.61359 168.55826 -198.65561 -478.74341 -410.29896 0 1032700 -410.30018 -410.30018 45.906976 36.215283 27.358884 74.146762 -410.30018 0 1032800 -410.30027 -410.30027 11.592574 14.686825 -4.1819393 24.272835 -410.30027 0 1032900 -410.30027 -410.30027 -0.36957878 -0.52063731 -0.21782626 -0.37027277 -410.30027 0 1033000 -410.30027 -410.30027 -0.4884141 -0.083912388 -0.28004817 -1.1012817 -410.30027 0 1033073 -410.30027 -410.30027 0.0026149751 0.0028232351 0.0028631261 0.0021585641 -410.30027 0 Loop time of 0.459016 on 1 procs for 419 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.298959487 -410.300269555 -410.300269555 Force two-norm initial, final = 0.487528 1.00683e-05 Force max component initial, final = 0.40966 2.44979e-06 Final line search alpha, max atom move = 1 2.44979e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37595 | 0.37595 | 0.37595 | 0.0 | 81.90 Neigh | 0.024389 | 0.024389 | 0.024389 | 0.0 | 5.31 Comm | 0.021926 | 0.021926 | 0.021926 | 0.0 | 4.78 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.08 Other | | 0.03629 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033073 -410.34136 -410.34136 -173.44479 237.84952 -233.87103 -524.31286 -410.34136 0 1033100 -410.34278 -410.34278 15.016667 17.844575 12.17828 15.027146 -410.34278 0 1033200 -410.34288 -410.34288 1.1996674 2.1640654 3.3607116 -1.9257747 -410.34288 0 1033300 -410.34288 -410.34288 0.93169637 2.2019724 1.4369883 -0.84387157 -410.34288 0 1033400 -410.34288 -410.34288 0.052173193 -0.087926324 0.23361721 0.010828694 -410.34288 0 1033500 -410.34288 -410.34288 -0.00072102448 -0.00072169174 -0.00075690716 -0.00068447453 -410.34288 0 1033599 -410.34288 -410.34288 2.5331148e-08 4.3317375e-08 1.8009007e-06 -1.7682246e-06 -410.34288 0 Loop time of 0.52135 on 1 procs for 526 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.341356379 -410.342880153 -410.342880153 Force two-norm initial, final = 0.552087 2.17793e-09 Force max component initial, final = 0.448588 1.54073e-09 Final line search alpha, max atom move = 1 1.54073e-09 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44117 | 0.44117 | 0.44117 | 0.0 | 84.62 Neigh | 0.018239 | 0.018239 | 0.018239 | 0.0 | 3.50 Comm | 0.015679 | 0.015679 | 0.015679 | 0.0 | 3.01 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.10 Other | | 0.04563 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 1033599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033599 -410.38258 -410.38258 -160.29441 283.27202 -262.11717 -502.03807 -410.38258 0 1033600 -410.38268 -410.38268 201.9586 327.29183 133.75991 144.82407 -410.38268 0 1033700 -410.38397 -410.38397 -0.91099874 -3.3969442 0.86765862 -0.20371067 -410.38397 0 1033800 -410.38398 -410.38398 0.057002192 -0.086268254 0.26934912 -0.012074285 -410.38398 0 1033900 -410.38398 -410.38398 0.6564432 1.0487359 0.32621553 0.59437816 -410.38398 0 1034000 -410.38398 -410.38398 -0.0015480485 0.013114097 0.0052238362 -0.022982078 -410.38398 0 1034100 -410.38398 -410.38398 -0.00014711441 0.0029096232 0.0023726769 -0.0057236433 -410.38398 0 1034200 -410.38398 -410.38398 9.1154541e-05 7.1676754e-06 -0.00016056933 0.00042686527 -410.38398 0 1034300 -410.38398 -410.38398 -1.5559438e-05 -1.7217822e-05 -1.5619105e-05 -1.3841387e-05 -410.38398 0 1034380 -410.38398 -410.38398 5.4041492e-09 -1.1927992e-09 8.2414521e-09 9.1637948e-09 -410.38398 0 Loop time of 0.726827 on 1 procs for 781 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.382577488 -410.383976943 -410.383976943 Force two-norm initial, final = 0.559394 1.20261e-11 Force max component initial, final = 0.429463 7.84009e-12 Final line search alpha, max atom move = 1 7.84009e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61531 | 0.61531 | 0.61531 | 0.0 | 84.66 Neigh | 0.027236 | 0.027236 | 0.027236 | 0.0 | 3.75 Comm | 0.021528 | 0.021528 | 0.021528 | 0.0 | 2.96 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.09 Other | | 0.06194 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 1034380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034380 -410.41607 -410.41607 -119.40904 310.19262 -277.65913 -390.7606 -410.41607 0 1034400 -410.41686 -410.41686 -0.044547844 49.133788 -56.173307 6.9058757 -410.41686 0 1034500 -410.41696 -410.41696 1.0020933 1.1763605 0.92974764 0.90017174 -410.41696 0 1034600 -410.41696 -410.41696 -0.54692974 -0.30429939 -1.135468 -0.20102182 -410.41696 0 1034700 -410.41696 -410.41696 -0.047014591 -0.16205167 0.010917971 0.010089925 -410.41696 0 1034800 -410.41696 -410.41696 -0.0069106163 -0.054440773 0.077386548 -0.043677624 -410.41696 0 1034900 -410.41696 -410.41696 -0.0055675743 -0.00010293904 -0.0010936261 -0.015506158 -410.41696 0 1035000 -410.41696 -410.41696 -1.7668398e-05 -0.00030744816 -6.4640141e-06 0.00026090698 -410.41696 0 1035100 -410.41696 -410.41696 -1.4275033e-07 -3.7664661e-07 1.2573622e-07 -1.7734059e-07 -410.41696 0 1035200 -410.41696 -410.41696 -1.3435569e-08 -6.8077644e-08 1.7259282e-08 1.0511654e-08 -410.41696 0 1035286 -410.41696 -410.41696 -5.9664062e-09 -1.2037421e-08 -5.6986142e-09 -1.6318393e-10 -410.41696 0 Loop time of 0.811509 on 1 procs for 906 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.416066469 -410.416962782 -410.416962782 Force two-norm initial, final = 0.500489 1.43497e-11 Force max component initial, final = 0.334223 1.02915e-11 Final line search alpha, max atom move = 1 1.02915e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7015 | 0.7015 | 0.7015 | 0.0 | 86.44 Neigh | 0.015461 | 0.015461 | 0.015461 | 0.0 | 1.91 Comm | 0.023653 | 0.023653 | 0.023653 | 0.0 | 2.91 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.09 Other | | 0.06997 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035286 -410.43417 -410.43417 -48.179133 316.59314 -275.41678 -185.71376 -410.43417 0 1035300 -410.4344 -410.4344 -50.903486 -38.653408 -28.612452 -85.444597 -410.4344 0 1035400 -410.43445 -410.43445 -5.4420211 -8.0574226 -1.6378717 -6.630769 -410.43445 0 1035500 -410.43445 -410.43445 -2.7122772 -3.4189943 -0.20662435 -4.511213 -410.43445 0 1035600 -410.43446 -410.43446 -2.4347944 -3.971827 -0.33894957 -2.9936067 -410.43446 0 1035700 -410.43446 -410.43446 0.037830549 -0.15031977 0.47436194 -0.21055051 -410.43446 0 1035800 -410.43446 -410.43446 0.017627149 0.080752932 -0.00097879054 -0.026892693 -410.43446 0 1035900 -410.43446 -410.43446 0.00027863658 0.00059288059 -0.00029462096 0.00053765013 -410.43446 0 1035931 -410.43446 -410.43446 -0.00046619137 -0.0017695221 0.00070837814 -0.0003374301 -410.43446 0 Loop time of 0.579425 on 1 procs for 645 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.434168316 -410.434457019 -410.434457019 Force two-norm initial, final = 0.3966 1.77465e-06 Force max component initial, final = 0.270757 1.51283e-06 Final line search alpha, max atom move = 1 1.51283e-06 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48735 | 0.48735 | 0.48735 | 0.0 | 84.11 Neigh | 0.026191 | 0.026191 | 0.026191 | 0.0 | 4.52 Comm | 0.017501 | 0.017501 | 0.017501 | 0.0 | 3.02 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.09 Other | | 0.04775 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 60 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035931 -410.42997 -410.42997 47.199994 297.60557 -251.97177 95.966182 -410.42997 0 1036000 -410.4301 -410.4301 -0.2446371 -0.29247862 -0.29039353 -0.15103914 -410.4301 0 1036100 -410.4301 -410.4301 -2.1148656 -1.9563066 -1.0971857 -3.2911046 -410.4301 0 1036200 -410.4301 -410.4301 0.10324844 -0.017371456 -0.056916069 0.38403285 -410.4301 0 1036300 -410.4301 -410.4301 0.031783319 -0.34819681 -0.073377113 0.51692388 -410.4301 0 1036400 -410.4301 -410.4301 0.0002047281 -0.00037890428 0.0014677329 -0.00047464431 -410.4301 0 1036482 -410.4301 -410.4301 8.9063333e-06 3.8134609e-05 -3.1482164e-06 -8.2673923e-06 -410.4301 0 Loop time of 0.510473 on 1 procs for 551 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.42996587 -410.430097834 -410.430097834 Force two-norm initial, final = 0.345077 7.02782e-08 Force max component initial, final = 0.254507 3.2606e-08 Final line search alpha, max atom move = 1 3.2606e-08 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4454 | 0.4454 | 0.4454 | 0.0 | 87.25 Neigh | 0.0046031 | 0.0046031 | 0.0046031 | 0.0 | 0.90 Comm | 0.014661 | 0.014661 | 0.014661 | 0.0 | 2.87 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.10 Other | | 0.04523 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036482 -410.39967 -410.39967 152.88568 251.86337 -208.35338 415.14704 -410.39967 0 1036500 -410.40045 -410.40045 76.705494 147.08784 -11.014201 94.04284 -410.40045 0 1036600 -410.40058 -410.40058 -0.8052065 0.2881084 -0.29276526 -2.4109626 -410.40058 0 1036700 -410.40058 -410.40058 -1.8473603 -4.9702013 -0.34354914 -0.22833057 -410.40058 0 1036800 -410.40058 -410.40058 -1.6578075 0.70255411 -3.9673449 -1.7086318 -410.40058 0 1036900 -410.40058 -410.40058 0.020028118 -0.092059291 0.12571662 0.026427022 -410.40058 0 1037000 -410.40058 -410.40058 0.014445118 -0.079067387 -0.042513368 0.16491611 -410.40058 0 1037100 -410.40058 -410.40058 8.9574291e-05 -0.00013492359 0.0002403411 0.00016330537 -410.40058 0 1037200 -410.40058 -410.40058 1.0686676e-06 2.1922782e-06 -1.1528619e-06 2.1665864e-06 -410.40058 0 1037300 -410.40058 -410.40058 1.6340565e-09 4.2259091e-09 -4.9154655e-09 5.5917257e-09 -410.40058 0 1037318 -410.40058 -410.40058 -1.5008535e-11 -2.9108325e-09 -3.3638818e-09 6.2296888e-09 -410.40058 0 Loop time of 0.769512 on 1 procs for 836 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.399673231 -410.40057978 -410.40057978 Force two-norm initial, final = 0.466623 7.8654e-12 Force max component initial, final = 0.35504 5.32727e-12 Final line search alpha, max atom move = 1 5.32727e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6587 | 0.6587 | 0.6587 | 0.0 | 85.60 Neigh | 0.02083 | 0.02083 | 0.02083 | 0.0 | 2.71 Comm | 0.022424 | 0.022424 | 0.022424 | 0.0 | 2.91 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.10 Other | | 0.06664 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1037318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037318 -410.34419 -410.34419 249.1861 181.72194 -152.60729 718.44366 -410.34419 0 1037400 -410.34673 -410.34673 1.6414197 3.5230915 0.35178366 1.049384 -410.34673 0 1037500 -410.34675 -410.34675 -0.14827574 0.63288435 -0.55096328 -0.52674829 -410.34675 0 1037600 -410.34675 -410.34675 -0.1089686 -0.1228488 -0.29729927 0.09324227 -410.34675 0 1037700 -410.34675 -410.34675 -0.3020255 -0.38701206 -0.53908935 0.020024901 -410.34675 0 1037800 -410.34675 -410.34675 -1.1729707e-05 -6.1245443e-05 -6.9858625e-07 2.6754907e-05 -410.34675 0 1037874 -410.34675 -410.34675 -6.3004058e-06 -8.3291909e-06 -3.734926e-06 -6.8371006e-06 -410.34675 0 Loop time of 0.526862 on 1 procs for 556 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.34418862 -410.346747445 -410.346747445 Force two-norm initial, final = 0.678558 1.0151e-08 Force max component initial, final = 0.614499 7.12551e-09 Final line search alpha, max atom move = 1 7.12551e-09 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4399 | 0.4399 | 0.4399 | 0.0 | 83.50 Neigh | 0.025193 | 0.025193 | 0.025193 | 0.0 | 4.78 Comm | 0.016603 | 0.016603 | 0.016603 | 0.0 | 3.15 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.09 Other | | 0.04458 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 1037874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037874 -410.26852 -410.26852 320.50275 96.500636 -94.891053 959.89867 -410.26852 0 1037900 -410.2726 -410.2726 17.898099 17.512068 45.27806 -9.0958299 -410.2726 0 1038000 -410.27299 -410.27299 2.3303626 1.2240566 6.2543546 -0.4873234 -410.27299 0 1038100 -410.273 -410.273 -0.045213992 -0.97278236 -0.1697314 1.0068718 -410.273 0 1038200 -410.273 -410.273 -1.1166816 -2.0442819 -0.51801526 -0.78774766 -410.273 0 1038300 -410.273 -410.273 -0.065597463 -0.072437378 -0.076062993 -0.048292018 -410.273 0 1038400 -410.273 -410.273 -0.00094126933 -0.0014179165 -0.00030163398 -0.0011042575 -410.273 0 1038500 -410.273 -410.273 -4.148943e-07 2.53545e-06 -2.1623937e-06 -1.6177392e-06 -410.273 0 1038600 -410.273 -410.273 -2.0238857e-09 9.7706022e-08 -1.249116e-07 2.1133924e-08 -410.273 0 1038691 -410.273 -410.273 -4.1884676e-09 -2.3267087e-09 -8.3226737e-09 -1.9160203e-09 -410.273 0 Loop time of 0.776043 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 = -410.268521058 -410.272996974 -410.272996974 Force two-norm initial, final = 0.87454 8.20484e-12 Force max component initial, final = 0.821181 7.12232e-12 Final line search alpha, max atom move = 1 7.12232e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65957 | 0.65957 | 0.65957 | 0.0 | 84.99 Neigh | 0.025249 | 0.025249 | 0.025249 | 0.0 | 3.25 Comm | 0.022969 | 0.022969 | 0.022969 | 0.0 | 2.96 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.09 Other | | 0.06739 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 59 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038691 -410.17963 -410.17963 361.95154 9.7620366 -44.644279 1120.7369 -410.17963 0 1038700 -410.18464 -410.18464 -26.985417 -93.452706 -13.465552 25.962007 -410.18464 0 1038800 -410.18561 -410.18561 5.5936043 -0.84998692 7.6252504 10.005549 -410.18561 0 1038900 -410.18562 -410.18562 2.0344782 -1.8163974 4.9390057 2.9808262 -410.18562 0 1039000 -410.18562 -410.18562 1.3321408 -0.37244656 3.0760892 1.2927799 -410.18562 0 1039100 -410.18562 -410.18562 0.13516696 0.095330792 0.10496751 0.20520259 -410.18562 0 1039200 -410.18562 -410.18562 0.062639588 0.020651244 0.019001201 0.14826632 -410.18562 0 1039207 -410.18562 -410.18562 -0.036926234 -0.010675237 -0.0049223674 -0.095181097 -410.18562 0 Loop time of 0.534999 on 1 procs for 516 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.179626944 -410.185620986 -410.185620986 Force two-norm initial, final = 1.01438 8.4127e-05 Force max component initial, final = 0.959014 8.14299e-05 Final line search alpha, max atom move = 1 8.14299e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4283 | 0.4283 | 0.4283 | 0.0 | 80.06 Neigh | 0.044488 | 0.044488 | 0.044488 | 0.0 | 8.32 Comm | 0.017142 | 0.017142 | 0.017142 | 0.0 | 3.20 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.09 Other | | 0.0445 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 1039207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039207 -410.08449 -410.08449 377.78482 -66.370947 -9.9459978 1209.6714 -410.08449 0 1039300 -410.09126 -410.09126 39.676218 8.650405 101.38448 8.9937667 -410.09126 0 1039400 -410.09129 -410.09129 -1.2049691 -3.8337188 -1.2218908 1.4407024 -410.09129 0 1039500 -410.09129 -410.09129 -0.19765398 -0.72447471 -0.0027540606 0.13426683 -410.09129 0 1039600 -410.09129 -410.09129 -0.010092964 0.13695711 -0.050952592 -0.11628342 -410.09129 0 1039700 -410.09129 -410.09129 -0.0006182358 -0.00077719669 -0.002121561 0.0010440503 -410.09129 0 1039800 -410.09129 -410.09129 -4.5564195e-08 -3.2925391e-07 -8.1932569e-07 1.011887e-06 -410.09129 0 1039900 -410.09129 -410.09129 4.5408806e-08 -9.5720213e-08 -1.8381362e-08 2.5032799e-07 -410.09129 0 1040000 -410.09129 -410.09129 -2.4280543e-08 -4.2343251e-08 -8.2694456e-09 -2.2228932e-08 -410.09129 0 1040012 -410.09129 -410.09129 1.3544711e-08 2.0239414e-08 5.1653156e-10 1.9878189e-08 -410.09129 0 Loop time of 0.765517 on 1 procs for 805 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 = -410.084485463 -410.09129458 -410.09129458 Force two-norm initial, final = 1.09571 2.47801e-11 Force max component initial, final = 1.0354 1.73325e-11 Final line search alpha, max atom move = 1 1.73325e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63748 | 0.63748 | 0.63748 | 0.0 | 83.27 Neigh | 0.038278 | 0.038278 | 0.038278 | 0.0 | 5.00 Comm | 0.02338 | 0.02338 | 0.02338 | 0.0 | 3.05 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.09 Other | | 0.06555 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 1040012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040012 -409.98923 -409.98923 374.65293 -124.50213 5.627187 1242.8337 -409.98923 0 1040100 -409.99614 -409.99614 -25.789232 -43.571307 -15.486497 -18.309892 -409.99614 0 1040200 -409.99615 -409.99615 -1.3351849 -1.203452 -0.73438469 -2.0677181 -409.99615 0 1040300 -409.99615 -409.99615 -2.1389118 -0.98845192 -2.0564712 -3.3718123 -409.99615 0 1040400 -409.99615 -409.99615 0.20629829 0.15445597 0.43161584 0.032823054 -409.99615 0 1040500 -409.99615 -409.99615 0.12262188 0.70552608 -0.05374121 -0.28391924 -409.99615 0 1040600 -409.99615 -409.99615 0.0039161437 0.021606512 -0.0056807755 -0.0041773058 -409.99615 0 1040700 -409.99615 -409.99615 0.000173465 0.0034896079 -0.0017609132 -0.0012082997 -409.99615 0 1040792 -409.99615 -409.99615 7.9237688e-09 1.9163426e-08 -2.4551507e-09 7.0630311e-09 -409.99615 0 Loop time of 0.717296 on 1 procs for 780 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.989226362 -409.996150101 -409.996150101 Force two-norm initial, final = 1.12742 2.46831e-11 Force max component initial, final = 1.0641 1.64163e-11 Final line search alpha, max atom move = 1 1.64163e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60182 | 0.60182 | 0.60182 | 0.0 | 83.90 Neigh | 0.031805 | 0.031805 | 0.031805 | 0.0 | 4.43 Comm | 0.021718 | 0.021718 | 0.021718 | 0.0 | 3.03 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.09 Other | | 0.06115 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 1040792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040792 -409.89883 -409.89883 358.5338 -157.73739 8.9703623 1224.3684 -409.89883 0 1040800 -409.90369 -409.90369 321.66104 51.070217 545.39176 368.52114 -409.90369 0 1040900 -409.90527 -409.90527 1.4619937 11.641623 2.1606612 -9.4163031 -409.90527 0 1041000 -409.90528 -409.90528 1.3626299 2.2966086 2.0565174 -0.26523632 -409.90528 0 1041100 -409.90528 -409.90528 0.19276501 0.21991712 -0.049643022 0.40802094 -409.90528 0 1041200 -409.90528 -409.90528 0.31223925 0.30941061 0.32797563 0.29933152 -409.90528 0 1041300 -409.90528 -409.90528 -1.2573727e-05 -6.6741452e-05 -0.00015268672 0.00018170699 -409.90528 0 1041400 -409.90528 -409.90528 1.6394614e-06 9.1615658e-05 -4.6026871e-05 -4.0670403e-05 -409.90528 0 1041500 -409.90528 -409.90528 -6.7729189e-09 -4.804748e-08 -4.4035634e-08 7.1764357e-08 -409.90528 0 1041579 -409.90528 -409.90528 -1.6013365e-08 -2.2390087e-10 -3.6412275e-09 -4.4174965e-08 -409.90528 0 Loop time of 0.741082 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 = -409.898827783 -409.905278013 -409.905278013 Force two-norm initial, final = 1.11118 3.81194e-11 Force max component initial, final = 1.04861 3.78269e-11 Final line search alpha, max atom move = 1 3.78269e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62744 | 0.62744 | 0.62744 | 0.0 | 84.67 Neigh | 0.027655 | 0.027655 | 0.027655 | 0.0 | 3.73 Comm | 0.022184 | 0.022184 | 0.022184 | 0.0 | 2.99 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.09 Other | | 0.06298 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 63 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041579 -409.92891 -409.92891 -109.93656 -41.338882 67.004926 -355.47574 -409.92891 0 1041600 -409.92934 -409.92934 43.419073 23.077107 38.862053 68.318057 -409.92934 0 1041700 -409.9294 -409.9294 -0.69561206 1.4356238 0.97206264 -4.4945226 -409.9294 0 1041800 -409.9294 -409.9294 0.040124721 -0.11056557 -0.10936712 0.34030686 -409.9294 0 1041900 -409.9294 -409.9294 -0.037744205 -0.10497629 -0.065012404 0.056756076 -409.9294 0 1042000 -409.9294 -409.9294 5.8613318e-06 -0.0001111744 0.00016589207 -3.7133672e-05 -409.9294 0 1042100 -409.9294 -409.9294 3.0183378e-07 2.9562384e-07 3.1723398e-07 2.9264353e-07 -409.9294 0 1042200 -409.9294 -409.9294 4.2158112e-08 6.9029051e-08 2.618975e-08 3.1255534e-08 -409.9294 0 1042220 -409.9294 -409.9294 3.1023976e-08 8.5197986e-09 6.2819074e-08 2.1733057e-08 -409.9294 0 Loop time of 0.594632 on 1 procs for 641 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.928914137 -409.929400684 -409.929400684 Force two-norm initial, final = 0.323009 5.85176e-11 Force max component initial, final = 0.304541 5.38094e-11 Final line search alpha, max atom move = 1 5.38094e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51562 | 0.51562 | 0.51562 | 0.0 | 86.71 Neigh | 0.010995 | 0.010995 | 0.010995 | 0.0 | 1.85 Comm | 0.016707 | 0.016707 | 0.016707 | 0.0 | 2.81 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.10 Other | | 0.05061 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 1042220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042220 -409.84178 -409.84178 322.66789 -174.98487 14.509589 1128.479 -409.84178 0 1042300 -409.84708 -409.84708 -27.18492 -12.422594 -51.132421 -17.999746 -409.84708 0 1042400 -409.84712 -409.84712 -6.7996593 -7.8516177 -1.8953119 -10.652048 -409.84712 0 1042500 -409.84712 -409.84712 -0.87067121 -0.6579812 -0.72180206 -1.2322304 -409.84712 0 1042600 -409.84712 -409.84712 0.00065740807 0.003570844 -0.0035333597 0.0019347399 -409.84712 0 1042700 -409.84712 -409.84712 6.6810105e-06 4.2667871e-05 -3.7041002e-05 1.4416162e-05 -409.84712 0 1042800 -409.84712 -409.84712 1.0796589e-08 1.8748201e-08 6.3181848e-09 7.3233809e-09 -409.84712 0 1042806 -409.84712 -409.84712 1.2538743e-08 1.2293917e-08 1.5812384e-08 9.5099272e-09 -409.84712 0 Loop time of 0.596941 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 = -409.841775827 -409.847122792 -409.847122792 Force two-norm initial, final = 1.02578 2.23857e-11 Force max component initial, final = 0.966688 1.35488e-11 Final line search alpha, max atom move = 1 1.35488e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49416 | 0.49416 | 0.49416 | 0.0 | 82.78 Neigh | 0.034668 | 0.034668 | 0.034668 | 0.0 | 5.81 Comm | 0.017906 | 0.017906 | 0.017906 | 0.0 | 3.00 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.09 Other | | 0.04956 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 83 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042806 -409.77094 -409.77094 301.78862 -144.83564 21.464682 1028.7368 -409.77094 0 1042900 -409.77526 -409.77526 3.1133103 3.4607513 3.3653867 2.5137928 -409.77526 0 1043000 -409.77528 -409.77528 -0.21051721 -0.35194955 -0.27045642 -0.009145645 -409.77528 0 1043100 -409.77528 -409.77528 -0.73967259 -0.48267283 -1.6445125 -0.091832461 -409.77528 0 1043200 -409.77528 -409.77528 -0.00088034058 0.0019915376 0.028937423 -0.033569983 -409.77528 0 1043300 -409.77528 -409.77528 -0.00015653169 -0.00057959176 -0.00080553446 0.00091553116 -409.77528 0 1043400 -409.77528 -409.77528 -5.5654366e-06 -5.7761178e-05 -2.0192448e-05 6.1257317e-05 -409.77528 0 1043406 -409.77528 -409.77528 -0.00010014335 0.00010781127 -9.2026134e-05 -0.0003162152 -409.77528 0 Loop time of 0.55728 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 = -409.770944831 -409.775277113 -409.775277113 Force two-norm initial, final = 0.931707 3.01112e-07 Force max component initial, final = 0.881498 2.70922e-07 Final line search alpha, max atom move = 1 2.70922e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47291 | 0.47291 | 0.47291 | 0.0 | 84.86 Neigh | 0.021606 | 0.021606 | 0.021606 | 0.0 | 3.88 Comm | 0.016108 | 0.016108 | 0.016108 | 0.0 | 2.89 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.09 Other | | 0.04602 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043406 -409.71221 -409.71221 263.56057 -113.49463 18.530219 885.64611 -409.71221 0 1043500 -409.71535 -409.71535 -3.0841309 0.27172036 1.2170483 -10.741161 -409.71535 0 1043600 -409.71537 -409.71537 0.2406527 1.530596 -0.7078971 -0.10074079 -409.71537 0 1043700 -409.71537 -409.71537 -0.2092403 -0.25216357 -0.21585892 -0.15969841 -409.71537 0 1043800 -409.71537 -409.71537 -0.3887329 0.0046384888 -0.94951722 -0.22131995 -409.71537 0 1043900 -409.71537 -409.71537 -0.019070094 -0.065408422 -0.0025574235 0.010755563 -409.71537 0 1044000 -409.71537 -409.71537 -0.027028095 -0.024334422 -0.022566541 -0.034183323 -409.71537 0 1044100 -409.71537 -409.71537 -0.0030833923 0.013111223 -0.015235894 -0.0071255067 -409.71537 0 1044200 -409.71537 -409.71537 -1.2043355e-07 5.2129573e-06 2.2970248e-06 -7.8712828e-06 -409.71537 0 1044300 -409.71537 -409.71537 1.5874537e-09 8.4774562e-09 9.0906469e-10 -4.6241598e-09 -409.71537 0 1044400 -409.71537 -409.71537 2.1505365e-09 3.2716266e-09 3.9112272e-09 -7.3124418e-10 -409.71537 0 1044427 -409.71537 -409.71537 3.7828724e-09 -5.8206532e-10 1.4091067e-09 1.0521576e-08 -409.71537 0 Loop time of 0.919804 on 1 procs for 1021 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.712207126 -409.715374112 -409.715374112 Force two-norm initial, final = 0.799985 9.21054e-12 Force max component initial, final = 0.759096 9.01724e-12 Final line search alpha, max atom move = 1 9.01724e-12 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79147 | 0.79147 | 0.79147 | 0.0 | 86.05 Neigh | 0.025872 | 0.025872 | 0.025872 | 0.0 | 2.81 Comm | 0.025913 | 0.025913 | 0.025913 | 0.0 | 2.82 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.09 Other | | 0.0755 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1044427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044427 -409.66533 -409.66533 212.38615 -85.96536 6.2876282 716.83618 -409.66533 0 1044500 -409.66736 -409.66736 -15.007256 -22.133536 -35.42094 12.532707 -409.66736 0 1044600 -409.66739 -409.66739 0.86967649 -1.5922871 0.32249257 3.878824 -409.66739 0 1044700 -409.66739 -409.66739 -0.28776383 -2.2825206 -0.024458053 1.4436872 -409.66739 0 1044800 -409.66739 -409.66739 -0.67203957 -0.63821708 -1.9957084 0.61780677 -409.66739 0 1044900 -409.66739 -409.66739 -5.3514146e-05 0.0021313397 -0.0031685075 0.00087662537 -409.66739 0 1044986 -409.66739 -409.66739 -4.9062996e-05 -3.1522702e-05 -5.6862607e-05 -5.8803679e-05 -409.66739 0 Loop time of 0.527115 on 1 procs for 559 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.665329921 -409.667393942 -409.667393942 Force two-norm initial, final = 0.646416 9.38503e-08 Force max component initial, final = 0.614557 5.04095e-08 Final line search alpha, max atom move = 1 5.04095e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43776 | 0.43776 | 0.43776 | 0.0 | 83.05 Neigh | 0.031028 | 0.031028 | 0.031028 | 0.0 | 5.89 Comm | 0.015766 | 0.015766 | 0.015766 | 0.0 | 2.99 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.10 Other | | 0.04195 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1044986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044986 -409.62973 -409.62973 161.45283 -52.149398 -4.4287173 540.93662 -409.62973 0 1045000 -409.63074 -409.63074 141.64141 94.624899 162.04343 168.25591 -409.63074 0 1045100 -409.6309 -409.6309 -0.79358539 -2.652686 1.1796717 -0.90774187 -409.6309 0 1045200 -409.6309 -409.6309 -1.8973858 -2.6591824 -0.20852539 -2.8244497 -409.6309 0 1045300 -409.6309 -409.6309 -0.06925197 0.15806616 -0.18294251 -0.18287957 -409.6309 0 1045400 -409.6309 -409.6309 -0.015879249 -0.20492467 -0.027584631 0.18487155 -409.6309 0 1045500 -409.6309 -409.6309 -0.0038173569 -0.0077577349 0.0010837316 -0.0047780673 -409.6309 0 1045600 -409.6309 -409.6309 -5.8462748e-05 3.8871501e-05 -8.2444454e-05 -0.00013181529 -409.6309 0 1045700 -409.6309 -409.6309 4.0343282e-07 1.198331e-06 -1.6343697e-07 1.7540438e-07 -409.6309 0 1045800 -409.6309 -409.6309 -1.3625402e-08 1.2807694e-08 -2.1234076e-08 -3.2449823e-08 -409.6309 0 1045873 -409.6309 -409.6309 -5.7379035e-09 -8.2345309e-09 -3.878107e-09 -5.1010726e-09 -409.6309 0 Loop time of 0.838154 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 = -409.62972625 -409.630902798 -409.630902798 Force two-norm initial, final = 0.486523 9.22411e-12 Force max component initial, final = 0.463847 7.0624e-12 Final line search alpha, max atom move = 1 7.0624e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71942 | 0.71942 | 0.71942 | 0.0 | 85.83 Neigh | 0.023671 | 0.023671 | 0.023671 | 0.0 | 2.82 Comm | 0.023758 | 0.023758 | 0.023758 | 0.0 | 2.83 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.09 Other | | 0.07035 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045873 -409.60557 -409.60557 112.13096 -19.105996 -8.1671102 363.66599 -409.60557 0 1045900 -409.60606 -409.60606 2.374968 -33.907374 29.894502 11.137776 -409.60606 0 1046000 -409.6061 -409.6061 -1.376685 -1.382357 -1.1680264 -1.5796714 -409.6061 0 1046100 -409.60611 -409.60611 -0.29852705 -0.13325405 -0.54040701 -0.2219201 -409.60611 0 1046200 -409.60611 -409.60611 -0.061392869 0.012109462 -0.078239563 -0.11804851 -409.60611 0 1046300 -409.60611 -409.60611 -7.5993121e-05 -0.0017106422 0.0011681474 0.00031451542 -409.60611 0 1046400 -409.60611 -409.60611 2.0712774e-08 -2.4949637e-07 4.3874886e-07 -1.2711417e-07 -409.60611 0 Loop time of 0.48733 on 1 procs for 527 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.60556967 -409.606105037 -409.606105037 Force two-norm initial, final = 0.326119 1.80968e-09 Force max component initial, final = 0.311887 4.02278e-10 Final line search alpha, max atom move = 1 4.02278e-10 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41698 | 0.41698 | 0.41698 | 0.0 | 85.56 Neigh | 0.015512 | 0.015512 | 0.015512 | 0.0 | 3.18 Comm | 0.014014 | 0.014014 | 0.014014 | 0.0 | 2.88 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.09 Other | | 0.04029 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046400 -409.59377 -409.59377 60.142324 2.921347 -8.0477003 185.55332 -409.59377 0 1046500 -409.59391 -409.59391 -1.7140688 -2.525247 -2.5243248 -0.092634692 -409.59391 0 1046600 -409.59391 -409.59391 -1.6207122 -1.2113463 -1.1446339 -2.5061565 -409.59391 0 1046700 -409.59391 -409.59391 -0.072351981 -0.65960344 -0.82453614 1.2670836 -409.59391 0 1046800 -409.59391 -409.59391 -0.2481219 -0.36929202 -0.12703672 -0.24803697 -409.59391 0 1046900 -409.59391 -409.59391 0.033567675 -0.2053846 0.26264422 0.04344341 -409.59391 0 1047000 -409.59391 -409.59391 0.088000273 0.097993094 0.13577585 0.030231875 -409.59391 0 1047100 -409.59391 -409.59391 -0.0033411156 0.0024359234 0.011753422 -0.024212692 -409.59391 0 1047200 -409.59391 -409.59391 -2.1243877e-06 -2.5776503e-05 1.3000808e-05 6.402532e-06 -409.59391 0 1047300 -409.59391 -409.59391 -2.5919175e-09 -7.0214278e-10 -3.9785664e-09 -3.0950432e-09 -409.59391 0 Loop time of 0.834534 on 1 procs for 900 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.593771963 -409.593914297 -409.593914297 Force two-norm initial, final = 0.16629 1.46718e-11 Force max component initial, final = 0.159151 3.80186e-12 Final line search alpha, max atom move = 1 3.80186e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73075 | 0.73075 | 0.73075 | 0.0 | 87.56 Neigh | 0.0086977 | 0.0086977 | 0.0086977 | 0.0 | 1.04 Comm | 0.023191 | 0.023191 | 0.023191 | 0.0 | 2.78 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.10 Other | | 0.07093 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1047300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047300 -409.5951 -409.5951 6.5317141 17.770753 -7.3326574 9.1570461 -409.5951 0 1047400 -409.59511 -409.59511 0.22510395 0.043300413 -0.20853693 0.84054837 -409.59511 0 1047500 -409.59511 -409.59511 0.24105416 -0.14264302 0.46364609 0.40215942 -409.59511 0 1047600 -409.59511 -409.59511 0.056739661 -0.010125437 0.075027798 0.10531662 -409.59511 0 1047700 -409.59511 -409.59511 -0.0033799684 -0.0021968074 -0.0033226191 -0.0046204788 -409.59511 0 1047800 -409.59511 -409.59511 -0.00048498951 0.0012962365 0.0013103291 -0.0040615341 -409.59511 0 1047823 -409.59511 -409.59511 9.0478046e-05 5.6311556e-05 0.0001188883 9.6234278e-05 -409.59511 0 Loop time of 0.457861 on 1 procs for 523 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.595097852 -409.595107584 -409.595107584 Force two-norm initial, final = 0.022337 1.95887e-07 Force max component initial, final = 0.015243 1.01979e-07 Final line search alpha, max atom move = 1 1.01979e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40357 | 0.40357 | 0.40357 | 0.0 | 88.14 Neigh | 0.0032361 | 0.0032361 | 0.0032361 | 0.0 | 0.71 Comm | 0.012582 | 0.012582 | 0.012582 | 0.0 | 2.75 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.09 Other | | 0.03797 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047823 -409.60925 -409.60925 -47.14394 28.262798 -5.7495464 -163.94507 -409.60925 0 1047900 -409.60939 -409.60939 2.0080588 6.7467726 3.6957788 -4.4183751 -409.60939 0 1048000 -409.60939 -409.60939 -0.016978267 -1.1184496 0.97268968 0.094825072 -409.60939 0 1048100 -409.60939 -409.60939 -0.13550038 -0.028372494 -0.14068629 -0.23744235 -409.60939 0 1048200 -409.60939 -409.60939 -0.0041053029 0.0022047046 -0.012693545 -0.0018270678 -409.60939 0 1048300 -409.60939 -409.60939 9.0684981e-08 -1.3136055e-05 6.49597e-06 6.91214e-06 -409.60939 0 1048400 -409.60939 -409.60939 2.3441408e-08 3.1821216e-08 2.619414e-08 1.2308866e-08 -409.60939 0 1048415 -409.60939 -409.60939 2.1662614e-09 -2.7541701e-09 6.1931594e-09 3.0597949e-09 -409.60939 0 Loop time of 0.575947 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 = -409.609252621 -409.609390087 -409.609390087 Force two-norm initial, final = 0.150785 8.36872e-12 Force max component initial, final = 0.140626 5.31203e-12 Final line search alpha, max atom move = 1 5.31203e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50125 | 0.50125 | 0.50125 | 0.0 | 87.03 Neigh | 0.0093982 | 0.0093982 | 0.0093982 | 0.0 | 1.63 Comm | 0.016039 | 0.016039 | 0.016039 | 0.0 | 2.78 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.09 Other | | 0.04862 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048415 -409.63504 -409.63504 -99.378484 40.805403 -3.5860457 -335.35481 -409.63504 0 1048500 -409.63555 -409.63555 -1.2510035 -1.7735006 -0.43398346 -1.5455265 -409.63555 0 1048600 -409.63555 -409.63555 0.21752794 0.52130277 0.30756779 -0.17628675 -409.63555 0 1048700 -409.63555 -409.63555 0.043077095 0.26776262 0.10606115 -0.24459249 -409.63555 0 1048800 -409.63555 -409.63555 -0.019651781 -0.019876057 -0.019323109 -0.019756177 -409.63555 0 1048900 -409.63555 -409.63555 2.4751042e-06 2.3799191e-07 8.9257603e-06 -1.7384396e-06 -409.63555 0 1049000 -409.63555 -409.63555 1.3271884e-08 5.7001438e-08 -1.7848924e-08 6.6313678e-10 -409.63555 0 1049058 -409.63555 -409.63555 -4.3772289e-09 -3.7999761e-09 -4.7978812e-09 -4.5338295e-09 -409.63555 0 Loop time of 0.601509 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 = -409.635038307 -409.635553261 -409.635553261 Force two-norm initial, final = 0.303956 9.5405e-12 Force max component initial, final = 0.287641 4.11486e-12 Final line search alpha, max atom move = 1 4.11486e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51545 | 0.51545 | 0.51545 | 0.0 | 85.69 Neigh | 0.019346 | 0.019346 | 0.019346 | 0.0 | 3.22 Comm | 0.016916 | 0.016916 | 0.016916 | 0.0 | 2.81 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.09 Other | | 0.04912 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049058 -409.6715 -409.6715 -150.77217 62.578364 -4.9498356 -509.94504 -409.6715 0 1049100 -409.6726 -409.6726 7.4553506 12.215959 6.5448803 3.6052123 -409.6726 0 1049200 -409.67264 -409.67264 -1.8512696 3.1019474 0.75626893 -9.412025 -409.67264 0 1049300 -409.67264 -409.67264 -0.49034143 -0.87926163 -0.027829629 -0.56393302 -409.67264 0 1049400 -409.67264 -409.67264 -0.63097788 -0.43476766 -0.3096655 -1.1485005 -409.67264 0 1049500 -409.67264 -409.67264 0.021162022 0.11253962 0.030523186 -0.079576742 -409.67264 0 1049600 -409.67264 -409.67264 0.00060732884 0.0055633851 -0.0083535697 0.0046121711 -409.67264 0 1049700 -409.67264 -409.67264 4.4855651e-06 6.3708502e-05 2.3185843e-06 -5.257039e-05 -409.67264 0 1049800 -409.67264 -409.67264 -1.79558e-08 -1.0010168e-07 -1.1078409e-07 1.5701837e-07 -409.67264 0 1049860 -409.67264 -409.67264 -1.4725287e-08 -3.2764214e-08 -1.6524435e-08 5.1127899e-09 -409.67264 0 Loop time of 0.736917 on 1 procs for 802 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 = -409.671496689 -409.672642412 -409.672642412 Force two-norm initial, final = 0.460529 4.03246e-11 Force max component initial, final = 0.437349 2.80942e-11 Final line search alpha, max atom move = 1 2.80942e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63348 | 0.63348 | 0.63348 | 0.0 | 85.96 Neigh | 0.021913 | 0.021913 | 0.021913 | 0.0 | 2.97 Comm | 0.020747 | 0.020747 | 0.020747 | 0.0 | 2.82 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.09 Other | | 0.05996 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049860 -409.71879 -409.71879 -208.0388 81.659393 -13.760277 -692.01552 -409.71879 0 1049900 -409.72079 -409.72079 85.362201 143.43594 22.432669 90.217997 -409.72079 0 1050000 -409.72086 -409.72086 -2.931603 -3.0477257 -1.3578918 -4.3891916 -409.72086 0 1050100 -409.72086 -409.72086 -0.94645722 0.28636905 -0.44057787 -2.6851628 -409.72086 0 1050200 -409.72086 -409.72086 -0.43867617 -0.43502191 -0.49457995 -0.38642663 -409.72086 0 1050300 -409.72086 -409.72086 -0.14830826 -0.40200444 -0.1398789 0.09695855 -409.72086 0 1050400 -409.72086 -409.72086 -0.0055595119 0.0063400647 -0.012534095 -0.010484505 -409.72086 0 1050500 -409.72086 -409.72086 -0.0023544149 -0.0030268304 -0.0019665718 -0.0020698426 -409.72086 0 1050600 -409.72086 -409.72086 -0.00015329233 -0.00015296075 -0.00014878046 -0.00015813578 -409.72086 0 1050685 -409.72086 -409.72086 -1.0314456e-08 8.241886e-08 3.2319453e-08 -1.4568168e-07 -409.72086 0 Loop time of 0.782739 on 1 procs for 825 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.718794434 -409.720860927 -409.720860927 Force two-norm initial, final = 0.622937 1.51785e-10 Force max component initial, final = 0.593413 1.24934e-10 Final line search alpha, max atom move = 1 1.24934e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67646 | 0.67646 | 0.67646 | 0.0 | 86.42 Neigh | 0.019561 | 0.019561 | 0.019561 | 0.0 | 2.50 Comm | 0.021533 | 0.021533 | 0.021533 | 0.0 | 2.75 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.09 Other | | 0.06435 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1050685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050685 -409.77807 -409.77807 -267.84575 92.204959 -25.775089 -869.96712 -409.77807 0 1050700 -409.78092 -409.78092 32.045365 49.622311 25.70396 20.809824 -409.78092 0 1050800 -409.78132 -409.78132 13.728205 8.978289 15.479748 16.726579 -409.78132 0 1050900 -409.78132 -409.78132 -0.56507027 -1.2567276 -0.92495413 0.48647093 -409.78132 0 1051000 -409.78132 -409.78132 -0.29026329 -0.20743894 -0.39017403 -0.27317691 -409.78132 0 1051100 -409.78132 -409.78132 -0.019653431 -0.16257845 0.17262936 -0.0690112 -409.78132 0 1051200 -409.78132 -409.78132 -0.00044385607 -0.00059081928 -0.0022444235 0.0015036746 -409.78132 0 1051300 -409.78132 -409.78132 -5.8581356e-05 -0.00010913162 -6.365785e-05 -2.9545949e-06 -409.78132 0 1051400 -409.78132 -409.78132 -6.7154614e-08 6.5505659e-07 -4.5220466e-07 -4.0431578e-07 -409.78132 0 1051475 -409.78132 -409.78132 1.998693e-07 1.3375918e-07 2.9426337e-07 1.7158536e-07 -409.78132 0 Loop time of 0.762943 on 1 procs for 790 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.778073933 -409.781323467 -409.781323467 Force two-norm initial, final = 0.781052 3.14195e-10 Force max component initial, final = 0.745857 2.52219e-10 Final line search alpha, max atom move = 1 2.52219e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65063 | 0.65063 | 0.65063 | 0.0 | 85.28 Neigh | 0.027292 | 0.027292 | 0.027292 | 0.0 | 3.58 Comm | 0.021644 | 0.021644 | 0.021644 | 0.0 | 2.84 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.09 Other | | 0.06253 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 1051475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051475 -409.85017 -409.85017 -312.40893 108.36399 -30.395797 -1015.195 -409.85017 0 1051500 -409.85422 -409.85422 -23.079401 73.939972 -77.485893 -65.692283 -409.85422 0 1051600 -409.85464 -409.85464 -23.99548 -50.402604 7.2646964 -28.848532 -409.85464 0 1051700 -409.85465 -409.85465 0.15794058 -0.10746597 -0.27827159 0.85955931 -409.85465 0 1051800 -409.85465 -409.85465 0.051460116 0.078684383 0.041491557 0.034204409 -409.85465 0 1051900 -409.85465 -409.85465 -0.0051234501 0.0099394243 0.014133338 -0.039443112 -409.85465 0 1052000 -409.85465 -409.85465 -0.0040627885 0.00025534887 -0.0039691875 -0.0084745267 -409.85465 0 1052100 -409.85465 -409.85465 -0.049495095 -0.034153804 -0.060831344 -0.053500137 -409.85465 0 1052200 -409.85465 -409.85465 -0.02264659 -0.032365509 -0.011834642 -0.023739619 -409.85465 0 1052300 -409.85465 -409.85465 -3.5327627e-06 -6.5927996e-06 7.1800943e-07 -4.7234978e-06 -409.85465 0 1052366 -409.85465 -409.85465 -2.298362e-08 -1.8096437e-08 -2.7307351e-08 -2.3547072e-08 -409.85465 0 Loop time of 0.896119 on 1 procs for 891 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.850170181 -409.854650069 -409.854650069 Force two-norm initial, final = 0.911445 4.26819e-11 Force max component initial, final = 0.870136 2.33986e-11 Final line search alpha, max atom move = 1 2.33986e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75356 | 0.75356 | 0.75356 | 0.0 | 84.09 Neigh | 0.041403 | 0.041403 | 0.041403 | 0.0 | 4.62 Comm | 0.025958 | 0.025958 | 0.025958 | 0.0 | 2.90 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.10 Other | | 0.07411 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052366 -409.93415 -409.93415 -333.56316 130.63838 -24.798702 -1106.5292 -409.93415 0 1052400 -409.93936 -409.93936 59.64326 148.82993 46.648568 -16.548714 -409.93936 0 1052500 -409.93962 -409.93962 -11.969853 -10.889849 -4.2614633 -20.758247 -409.93962 0 1052600 -409.93963 -409.93963 2.0870385 -0.07962714 1.7029319 4.6378107 -409.93963 0 1052700 -409.93963 -409.93963 0.22091666 0.37600429 -0.26576555 0.55251125 -409.93963 0 1052800 -409.93963 -409.93963 0.084665504 0.16778383 -0.41595153 0.50216421 -409.93963 0 1052900 -409.93963 -409.93963 0.0020237988 0.0023202355 0.0060731691 -0.0023220082 -409.93963 0 1053000 -409.93963 -409.93963 0.00025041753 -0.00019490615 0.00039553923 0.00055061951 -409.93963 0 1053036 -409.93963 -409.93963 0.00030246144 0.00035079486 0.00014898447 0.000407605 -409.93963 0 Loop time of 0.663829 on 1 procs for 670 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.934145336 -409.939631384 -409.939631384 Force two-norm initial, final = 0.995866 5.29796e-07 Force max component initial, final = 0.94813 3.49316e-07 Final line search alpha, max atom move = 1 3.49316e-07 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53983 | 0.53983 | 0.53983 | 0.0 | 81.32 Neigh | 0.052096 | 0.052096 | 0.052096 | 0.0 | 7.85 Comm | 0.019874 | 0.019874 | 0.019874 | 0.0 | 2.99 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.09 Other | | 0.05133 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 122 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053036 -410.02701 -410.02701 -341.43051 137.6227 -17.509038 -1144.4052 -410.02701 0 1053100 -410.03307 -410.03307 -8.5330678 -24.303698 -23.803588 22.508082 -410.03307 0 1053200 -410.03314 -410.03314 -0.4543132 -2.048635 -3.6317699 4.3174653 -410.03314 0 1053300 -410.03314 -410.03314 -0.022199206 -0.083758033 0.050488105 -0.033327689 -410.03314 0 1053400 -410.03314 -410.03314 -0.0010861059 0.0025570772 -0.0046145812 -0.0012008138 -410.03314 0 1053500 -410.03314 -410.03314 -1.9502197e-07 9.7376309e-06 -9.5277305e-06 -7.9496629e-07 -410.03314 0 1053576 -410.03314 -410.03314 1.6026674e-08 2.5100973e-08 1.1594827e-08 1.1384223e-08 -410.03314 0 Loop time of 0.517099 on 1 procs for 540 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.027010613 -410.033143011 -410.033143011 Force two-norm initial, final = 1.03263 3.14406e-11 Force max component initial, final = 0.980273 2.14895e-11 Final line search alpha, max atom move = 1 2.14895e-11 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42977 | 0.42977 | 0.42977 | 0.0 | 83.11 Neigh | 0.031784 | 0.031784 | 0.031784 | 0.0 | 6.15 Comm | 0.015094 | 0.015094 | 0.015094 | 0.0 | 2.92 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.08 Other | | 0.03993 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1053576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053576 -410.12438 -410.12438 -346.71842 110.4572 -14.452113 -1136.1603 -410.12438 0 1053600 -410.13027 -410.13027 157.00116 136.25697 283.89526 50.851245 -410.13027 0 1053700 -410.13073 -410.13073 -0.26784778 -1.4491391 2.4590641 -1.8134684 -410.13073 0 1053800 -410.13073 -410.13073 1.9047454 -1.180476 2.1974433 4.6972688 -410.13073 0 1053900 -410.13073 -410.13073 0.40059517 0.95250726 -0.14885619 0.39813443 -410.13073 0 1054000 -410.13073 -410.13073 -0.050036825 -0.10217481 0.080715797 -0.12865146 -410.13073 0 1054100 -410.13073 -410.13073 -0.0083952149 -0.010235077 -0.0077843823 -0.0071661851 -410.13073 0 1054200 -410.13073 -410.13073 -0.00019232838 0.0034635468 -0.0032907608 -0.00074977116 -410.13073 0 1054300 -410.13073 -410.13073 9.8542449e-07 1.1350003e-06 9.8775686e-07 8.3351634e-07 -410.13073 0 1054400 -410.13073 -410.13073 7.734122e-08 1.1220916e-07 1.2233408e-08 1.0758109e-07 -410.13073 0 1054455 -410.13073 -410.13073 -1.8706285e-08 -2.9762775e-08 -1.8164094e-08 -8.1919864e-09 -410.13073 0 Loop time of 0.848354 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 = -410.124382407 -410.130729326 -410.130729326 Force two-norm initial, final = 1.02572 3.08706e-11 Force max component initial, final = 0.972906 2.54726e-11 Final line search alpha, max atom move = 1 2.54726e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72785 | 0.72785 | 0.72785 | 0.0 | 85.80 Neigh | 0.027036 | 0.027036 | 0.027036 | 0.0 | 3.19 Comm | 0.023499 | 0.023499 | 0.023499 | 0.0 | 2.77 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.09 Other | | 0.06905 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 1054455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054455 -410.22079 -410.22079 -342.53922 58.190949 -7.3711304 -1078.4375 -410.22079 0 1054500 -410.22655 -410.22655 -21.416027 50.75299 -17.358962 -97.64211 -410.22655 0 1054600 -410.22677 -410.22677 -5.444231 -5.4958188 -4.6701086 -6.1667656 -410.22677 0 1054700 -410.22677 -410.22677 0.11941665 0.51259987 -0.39024817 0.23589825 -410.22677 0 1054800 -410.22677 -410.22677 0.0029963032 0.034947073 -0.03282891 0.0068707472 -410.22677 0 1054900 -410.22677 -410.22677 0.0002103957 -0.0007918496 0.001735976 -0.00031293928 -410.22677 0 1054920 -410.22677 -410.22677 0.0001336937 0.00015465413 0.00013747503 0.00010895196 -410.22677 0 Loop time of 0.474048 on 1 procs for 465 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 = -410.220794032 -410.226771904 -410.226771904 Force two-norm initial, final = 0.973074 2.27748e-07 Force max component initial, final = 0.923196 1.32325e-07 Final line search alpha, max atom move = 1 1.32325e-07 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39769 | 0.39769 | 0.39769 | 0.0 | 83.89 Neigh | 0.024398 | 0.024398 | 0.024398 | 0.0 | 5.15 Comm | 0.013518 | 0.013518 | 0.013518 | 0.0 | 2.85 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.09 Other | | 0.0379 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054920 -410.30951 -410.30951 -316.14875 -3.3469391 15.258982 -960.35829 -410.30951 0 1055000 -410.31434 -410.31434 -5.753005 15.224611 -7.2103016 -25.273325 -410.31434 0 1055100 -410.31441 -410.31441 -0.39982298 1.0830414 -1.8118234 -0.47068701 -410.31441 0 1055200 -410.31441 -410.31441 -0.25437922 0.080929877 -0.54149363 -0.3025739 -410.31441 0 1055300 -410.31441 -410.31441 -0.063927951 -0.99083922 0.72219657 0.076858805 -410.31441 0 1055400 -410.31441 -410.31441 -0.00058786074 0.0073660094 -0.010865144 0.001735552 -410.31441 0 1055486 -410.31441 -410.31441 -4.4971884e-06 1.3397971e-05 1.2544584e-05 -3.943412e-05 -410.31441 0 Loop time of 0.549144 on 1 procs for 566 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.309508444 -410.314412042 -410.314412042 Force two-norm initial, final = 0.867005 2.28873e-07 Force max component initial, final = 0.821875 4.28309e-08 Final line search alpha, max atom move = 1 4.28309e-08 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4572 | 0.4572 | 0.4572 | 0.0 | 83.26 Neigh | 0.033026 | 0.033026 | 0.033026 | 0.0 | 6.01 Comm | 0.015899 | 0.015899 | 0.015899 | 0.0 | 2.90 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.09 Other | | 0.04247 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055486 -410.38286 -410.38286 -260.8115 -68.680121 56.761199 -770.51558 -410.38286 0 1055500 -410.38562 -410.38562 -325.12847 -378.49956 -219.25095 -377.63489 -410.38562 0 1055600 -410.3861 -410.3861 -12.701607 -4.0147961 -17.732018 -16.358006 -410.3861 0 1055700 -410.3861 -410.3861 -0.83544906 0.85603264 -1.9977768 -1.364603 -410.3861 0 1055800 -410.3861 -410.3861 0.0010760912 0.0089099691 -0.0088646405 0.0031829448 -410.3861 0 1055900 -410.3861 -410.3861 -5.0027119e-06 -4.5113943e-06 -5.127192e-06 -5.3695495e-06 -410.3861 0 1056000 -410.3861 -410.3861 -1.8275006e-08 -1.9881321e-08 -1.7284013e-08 -1.7659683e-08 -410.3861 0 1056026 -410.3861 -410.3861 1.7608309e-08 1.3888721e-08 2.2992388e-08 1.5943818e-08 -410.3861 0 Loop time of 0.507097 on 1 procs for 540 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.382861394 -410.386102484 -410.386102484 Force two-norm initial, final = 0.700769 2.92012e-11 Force max component initial, final = 0.659235 1.96662e-11 Final line search alpha, max atom move = 1 1.96662e-11 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42993 | 0.42993 | 0.42993 | 0.0 | 84.78 Neigh | 0.022322 | 0.022322 | 0.022322 | 0.0 | 4.40 Comm | 0.01434 | 0.01434 | 0.01434 | 0.0 | 2.83 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.09 Other | | 0.03992 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 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 : 1056026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056026 -410.43367 -410.43367 -177.93065 -135.8384 112.50734 -510.46088 -410.43367 0 1056100 -410.43515 -410.43515 3.6846451 3.4144176 3.6000805 4.0394373 -410.43515 0 1056200 -410.43516 -410.43516 2.0400026 3.0647158 -0.098283806 3.1535759 -410.43516 0 1056300 -410.43516 -410.43516 0.044033315 -0.013587874 0.14815355 -0.0024657324 -410.43516 0 1056400 -410.43516 -410.43516 0.00022733552 0.0002693033 5.6875448e-05 0.00035582781 -410.43516 0 1056475 -410.43516 -410.43516 -5.3216658e-07 1.0292744e-05 3.6006366e-06 -1.548988e-05 -410.43516 0 Loop time of 0.442867 on 1 procs for 449 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.433670515 -410.435155068 -410.435155068 Force two-norm initial, final = 0.486858 1.6278e-08 Force max component initial, final = 0.436647 1.32515e-08 Final line search alpha, max atom move = 1 1.32515e-08 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3728 | 0.3728 | 0.3728 | 0.0 | 84.18 Neigh | 0.021658 | 0.021658 | 0.021658 | 0.0 | 4.89 Comm | 0.012545 | 0.012545 | 0.012545 | 0.0 | 2.83 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.08 Other | | 0.03544 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056475 -410.45748 -410.45748 -79.755629 -200.8798 171.87387 -210.26095 -410.45748 0 1056500 -410.45778 -410.45778 -3.5601264 -26.887823 29.594062 -13.386618 -410.45778 0 1056600 -410.4578 -410.4578 7.0102549e-05 0.24514314 -0.31009853 0.065165698 -410.4578 0 1056700 -410.4578 -410.4578 0.31162364 0.52434898 0.1418898 0.26863214 -410.4578 0 1056800 -410.4578 -410.4578 1.2663055 0.95632697 2.1057896 0.73679988 -410.4578 0 1056900 -410.4578 -410.4578 0.018756194 0.018283266 0.025323302 0.012662013 -410.4578 0 1057000 -410.4578 -410.4578 0.0053967743 0.0055724294 -0.0058240724 0.016441966 -410.4578 0 1057100 -410.4578 -410.4578 0.00019117213 4.4600083e-05 -3.1171705e-05 0.000560088 -410.4578 0 1057200 -410.4578 -410.4578 0.00010551467 0.00010646747 0.00010496438 0.00010511216 -410.4578 0 1057201 -410.4578 -410.4578 -2.1188121e-05 -0.00049446453 -0.00055850566 0.00098940583 -410.4578 0 Loop time of 0.696079 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 = -410.457475608 -410.457796345 -410.457796345 Force two-norm initial, final = 0.297454 1.06283e-06 Force max component initial, final = 0.179832 8.4625e-07 Final line search alpha, max atom move = 1 8.4625e-07 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60581 | 0.60581 | 0.60581 | 0.0 | 87.03 Neigh | 0.013002 | 0.013002 | 0.013002 | 0.0 | 1.87 Comm | 0.018934 | 0.018934 | 0.018934 | 0.0 | 2.72 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.09 Other | | 0.05755 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 1057201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057201 -410.45436 -410.45436 13.674222 -259.07789 222.13277 77.967784 -410.45436 0 1057300 -410.45445 -410.45445 0.14585328 0.38175857 -0.19151847 0.24731973 -410.45445 0 1057400 -410.45445 -410.45445 -0.05927133 0.37951629 -0.0088186462 -0.54851163 -410.45445 0 1057500 -410.45445 -410.45445 -0.00689703 -0.014338076 -0.02515212 0.018799107 -410.45445 0 1057600 -410.45445 -410.45445 -0.018203003 -0.015956612 -0.021589608 -0.017062789 -410.45445 0 1057700 -410.45445 -410.45445 -5.7335521e-06 -7.4551003e-06 -8.3754214e-06 -1.3701345e-06 -410.45445 0 1057778 -410.45445 -410.45445 -2.8000726e-08 -4.8965161e-08 -3.5008925e-09 -3.1536125e-08 -410.45445 0 Loop time of 0.554554 on 1 procs for 577 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 = -410.454356283 -410.45445106 -410.45445106 Force two-norm initial, final = 0.300782 5.23884e-11 Force max component initial, final = 0.22157 4.1886e-11 Final line search alpha, max atom move = 1 4.1886e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48479 | 0.48479 | 0.48479 | 0.0 | 87.42 Neigh | 0.0074322 | 0.0074322 | 0.0074322 | 0.0 | 1.34 Comm | 0.015119 | 0.015119 | 0.015119 | 0.0 | 2.73 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.09 Other | | 0.04661 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19754 ave 19754 max 19754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19754 Ave neighs/atom = 170.293 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057778 -410.42873 -410.42873 84.61384 -306.01688 253.38336 306.47504 -410.42873 0 1057800 -410.42924 -410.42924 -0.54593874 4.2330471 -1.0613928 -4.8094705 -410.42924 0 1057900 -410.42928 -410.42928 1.150998 -1.1787181 2.9615336 1.6701785 -410.42928 0 1058000 -410.42928 -410.42928 0.7121952 1.0887579 0.70616005 0.34166763 -410.42928 0 1058100 -410.42928 -410.42928 0.19826797 0.14816187 -0.1864224 0.63306444 -410.42928 0 1058200 -410.42928 -410.42928 0.066168818 0.0011610691 0.16256015 0.034785231 -410.42928 0 1058300 -410.42928 -410.42928 0.00020758583 -0.00019496264 0.00037584535 0.00044187477 -410.42928 0 1058400 -410.42928 -410.42928 1.5599214e-07 4.1347502e-08 2.3702419e-07 1.8960472e-07 -410.42928 0 1058429 -410.42928 -410.42928 -1.2792543e-07 -1.0513539e-07 -1.1614878e-07 -1.6249212e-07 -410.42928 0 Loop time of 0.618758 on 1 procs for 651 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.428733629 -410.429278897 -410.429278897 Force two-norm initial, final = 0.438716 1.93728e-10 Force max component initial, final = 0.262108 1.38956e-10 Final line search alpha, max atom move = 1 1.38956e-10 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54064 | 0.54064 | 0.54064 | 0.0 | 87.38 Neigh | 0.0091531 | 0.0091531 | 0.0091531 | 0.0 | 1.48 Comm | 0.016661 | 0.016661 | 0.016661 | 0.0 | 2.69 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.09 Other | | 0.05161 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19770 ave 19770 max 19770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19770 Ave neighs/atom = 170.431 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 : 1058429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058429 -410.38735 -410.38735 129.08796 -333.5209 262.8897 457.8951 -410.38735 0 1058500 -410.3885 -410.3885 2.6864032 2.4761722 4.2828367 1.3002007 -410.3885 0 1058600 -410.3885 -410.3885 -0.031169079 -1.5799522 0.59118967 0.89525533 -410.3885 0 1058700 -410.3885 -410.3885 0.016142442 0.54625381 -0.24161961 -0.25620687 -410.3885 0 1058800 -410.3885 -410.3885 -0.033116205 -0.066409975 0.079897112 -0.11283575 -410.3885 0 1058900 -410.3885 -410.3885 0.041738487 0.066766436 -0.0038337005 0.062282725 -410.3885 0 1059000 -410.3885 -410.3885 5.4688304e-05 -8.1199786e-05 5.382873e-05 0.00019143597 -410.3885 0 1059100 -410.3885 -410.3885 9.3582744e-06 1.8645159e-05 9.2252485e-06 2.044155e-07 -410.3885 0 1059200 -410.3885 -410.3885 -1.2087196e-07 3.5354938e-07 7.9935807e-09 -7.2415885e-07 -410.3885 0 1059213 -410.3885 -410.3885 1.2204244e-09 -9.5021824e-08 -3.7988751e-08 1.3667185e-07 -410.3885 0 Loop time of 0.741931 on 1 procs for 784 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.387354745 -410.388502682 -410.388502682 Force two-norm initial, final = 0.551962 1.53527e-10 Force max component initial, final = 0.391631 1.16879e-10 Final line search alpha, max atom move = 1 1.16879e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6432 | 0.6432 | 0.6432 | 0.0 | 86.69 Neigh | 0.016328 | 0.016328 | 0.016328 | 0.0 | 2.20 Comm | 0.02031 | 0.02031 | 0.02031 | 0.0 | 2.74 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.09 Other | | 0.06129 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19746 ave 19746 max 19746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19746 Ave neighs/atom = 170.224 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 : 1059213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059213 -410.33734 -410.33734 156.4809 -328.732 254.5938 543.58089 -410.33734 0 1059300 -410.33888 -410.33888 4.1768961 -7.3870078 9.964862 9.952834 -410.33888 0 1059400 -410.33889 -410.33889 0.65933048 1.3066121 0.41760822 0.25377109 -410.33889 0 1059500 -410.33889 -410.33889 -0.10560077 0.074678956 0.041754809 -0.43323608 -410.33889 0 1059600 -410.33889 -410.33889 -0.056958628 -0.13016766 -0.052131555 0.011423334 -410.33889 0 1059700 -410.33889 -410.33889 -7.2916713e-05 -0.00012543639 0.00017868977 -0.00027200352 -410.33889 0 1059800 -410.33889 -410.33889 0.00011323421 0.00034039182 9.2101207e-05 -9.2790387e-05 -410.33889 0 1059900 -410.33889 -410.33889 2.2413101e-06 1.9041077e-06 1.907677e-06 2.9121457e-06 -410.33889 0 1060000 -410.33889 -410.33889 4.1713678e-08 3.2338467e-08 4.8251165e-08 4.4551403e-08 -410.33889 0 1060040 -410.33889 -410.33889 2.6221908e-09 1.3739262e-08 1.2567834e-09 -7.129473e-09 -410.33889 0 Loop time of 0.796205 on 1 procs for 827 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.337336293 -410.338893123 -410.338893123 Force two-norm initial, final = 0.608265 1.83493e-11 Force max component initial, final = 0.464959 1.17568e-11 Final line search alpha, max atom move = 1 1.17568e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68023 | 0.68023 | 0.68023 | 0.0 | 85.43 Neigh | 0.028434 | 0.028434 | 0.028434 | 0.0 | 3.57 Comm | 0.022316 | 0.022316 | 0.022316 | 0.0 | 2.80 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.09 Other | | 0.06437 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 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 : 1060040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060040 -410.28519 -410.28519 177.18192 -280.25393 232.62733 579.17235 -410.28519 0 1060100 -410.28683 -410.28683 -56.528917 -28.248906 -113.62594 -27.7119 -410.28683 0 1060200 -410.28686 -410.28686 -2.5306253 -3.4464709 -2.8260131 -1.319392 -410.28686 0 1060300 -410.28686 -410.28686 0.001950011 -0.13249779 0.057374213 0.080973611 -410.28686 0 1060400 -410.28686 -410.28686 -0.029335398 0.0072692774 -0.07215451 -0.023120963 -410.28686 0 1060492 -410.28686 -410.28686 0.0017054799 -0.0027173671 0.0089319059 -0.0010980992 -410.28686 0 Loop time of 0.43523 on 1 procs for 452 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.285185912 -410.286858642 -410.286858642 Force two-norm initial, final = 0.610055 8.06653e-06 Force max component initial, final = 0.495458 7.64095e-06 Final line search alpha, max atom move = 1 7.64095e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36827 | 0.36827 | 0.36827 | 0.0 | 84.62 Neigh | 0.018495 | 0.018495 | 0.018495 | 0.0 | 4.25 Comm | 0.012476 | 0.012476 | 0.012476 | 0.0 | 2.87 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.09 Other | | 0.03551 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 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 : 1060492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060492 -410.23627 -410.23627 195.10261 -188.00987 201.63111 571.68659 -410.23627 0 1060500 -410.23742 -410.23742 198.28641 87.223026 189.55635 318.07986 -410.23742 0 1060600 -410.2378 -410.2378 -0.43976222 -1.8358086 -1.2553307 1.7718526 -410.2378 0 1060700 -410.2378 -410.2378 1.1849612 0.73923252 1.9083438 0.9073074 -410.2378 0 1060800 -410.2378 -410.2378 -0.71348945 0.46717143 -1.7555863 -0.8520535 -410.2378 0 1060900 -410.2378 -410.2378 -0.0016196369 -0.015829159 0.0016397481 0.0093305001 -410.2378 0 1061000 -410.2378 -410.2378 -3.9905125e-06 3.8040804e-05 -4.2197292e-05 -7.8150497e-06 -410.2378 0 1061100 -410.2378 -410.2378 2.3369608e-08 1.3316219e-08 1.9218467e-08 3.7574138e-08 -410.2378 0 1061161 -410.2378 -410.2378 -4.9015834e-08 -7.8451786e-08 -4.6914073e-08 -2.1681642e-08 -410.2378 0 Loop time of 0.681787 on 1 procs for 669 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.236271934 -410.237799054 -410.237799054 Force two-norm initial, final = 0.567114 8.10233e-11 Force max component initial, final = 0.489117 6.71417e-11 Final line search alpha, max atom move = 1 6.71417e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5866 | 0.5866 | 0.5866 | 0.0 | 86.04 Neigh | 0.024162 | 0.024162 | 0.024162 | 0.0 | 3.54 Comm | 0.018131 | 0.018131 | 0.018131 | 0.0 | 2.66 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.09 Other | | 0.05215 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4225 ave 4225 max 4225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061161 -410.19459 -410.19459 203.96742 -75.577555 165.41979 522.06002 -410.19459 0 1061200 -410.19573 -410.19573 16.032075 22.839391 6.7833471 18.473487 -410.19573 0 1061300 -410.19578 -410.19578 -2.3141217 0.80435415 -4.0841482 -3.662571 -410.19578 0 1061400 -410.19578 -410.19578 -0.082937264 -0.076007471 -0.074045095 -0.098759227 -410.19578 0 1061500 -410.19578 -410.19578 0.019001093 0.023063939 0.0084328635 0.025506477 -410.19578 0 1061600 -410.19578 -410.19578 2.6612522e-07 -1.6756743e-06 -1.2330548e-06 3.7071048e-06 -410.19578 0 1061694 -410.19578 -410.19578 -1.8879646e-09 -8.3953154e-09 -7.397628e-09 1.012905e-08 -410.19578 0 Loop time of 0.492656 on 1 procs for 533 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.194586798 -410.195782077 -410.195782077 Force two-norm initial, final = 0.494171 1.37824e-11 Force max component initial, final = 0.446723 8.66689e-12 Final line search alpha, max atom move = 1 8.66689e-12 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41986 | 0.41986 | 0.41986 | 0.0 | 85.22 Neigh | 0.018768 | 0.018768 | 0.018768 | 0.0 | 3.81 Comm | 0.013898 | 0.013898 | 0.013898 | 0.0 | 2.82 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.08 Other | | 0.03963 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 45 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 : 1061694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061694 -410.16275 -410.16275 191.74277 18.377023 125.35516 431.49614 -410.16275 0 1061700 -410.16329 -410.16329 16.978756 53.830273 -6.5964494 3.7024448 -410.16329 0 1061800 -410.16352 -410.16352 -4.6888 3.7826052 -13.075197 -4.7738084 -410.16352 0 1061900 -410.16352 -410.16352 -0.09551972 -0.098532736 0.74339338 -0.93141981 -410.16352 0 1062000 -410.16352 -410.16352 -0.020771347 -0.069298865 -0.11105145 0.11803628 -410.16352 0 1062100 -410.16352 -410.16352 0.0012580612 0.00060669203 0.00034531786 0.0028221737 -410.16352 0 1062200 -410.16352 -410.16352 7.5239606e-08 -3.612637e-07 4.834102e-07 1.0357232e-07 -410.16352 0 1062255 -410.16352 -410.16352 -7.8534077e-09 -4.8680226e-09 -9.0435654e-09 -9.6486351e-09 -410.16352 0 Loop time of 0.522775 on 1 procs for 561 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.162747022 -410.163515589 -410.163515589 Force two-norm initial, final = 0.400919 1.55413e-11 Force max component initial, final = 0.369285 8.25739e-12 Final line search alpha, max atom move = 1 8.25739e-12 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44633 | 0.44633 | 0.44633 | 0.0 | 85.38 Neigh | 0.018369 | 0.018369 | 0.018369 | 0.0 | 3.51 Comm | 0.014812 | 0.014812 | 0.014812 | 0.0 | 2.83 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.09 Other | | 0.0427 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 1062255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062255 -410.14221 -410.14221 147.06631 55.324143 80.116309 305.75848 -410.14221 0 1062300 -410.14254 -410.14254 4.0911475 -1.8111875 11.569251 2.5153786 -410.14254 0 1062400 -410.14257 -410.14257 -0.36598085 -0.30174468 -0.50352167 -0.29267619 -410.14257 0 1062500 -410.14257 -410.14257 -0.2648653 -0.36542085 -0.02523979 -0.40393525 -410.14257 0 1062600 -410.14257 -410.14257 -0.060478763 -0.0041783842 -0.10490949 -0.07234841 -410.14257 0 1062700 -410.14257 -410.14257 0.0077107301 0.0073662376 0.0077939647 0.0079719881 -410.14257 0 1062800 -410.14257 -410.14257 0.00023169415 0.0002532837 0.00045832233 -1.6523568e-05 -410.14257 0 1062900 -410.14257 -410.14257 6.4282008e-05 1.5993295e-05 8.6596935e-05 9.0255795e-05 -410.14257 0 1063000 -410.14257 -410.14257 2.1331392e-06 2.0307419e-06 1.9886892e-06 2.3799866e-06 -410.14257 0 1063096 -410.14257 -410.14257 -1.1472083e-09 1.3871875e-08 -5.4296278e-09 -1.1883872e-08 -410.14257 0 Loop time of 0.755132 on 1 procs for 841 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.142213442 -410.142566487 -410.142566487 Force two-norm initial, final = 0.284262 2.10127e-11 Force max component initial, final = 0.261714 1.18747e-11 Final line search alpha, max atom move = 1 1.18747e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65465 | 0.65465 | 0.65465 | 0.0 | 86.69 Neigh | 0.01653 | 0.01653 | 0.01653 | 0.0 | 2.19 Comm | 0.021117 | 0.021117 | 0.021117 | 0.0 | 2.80 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.10 Other | | 0.06198 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1063096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063096 -410.13353 -410.13353 76.385172 38.998558 30.573935 159.58302 -410.13353 0 1063100 -410.13356 -410.13356 -41.535985 -153.17168 -79.852064 108.41579 -410.13356 0 1063200 -410.13361 -410.13361 0.47759528 1.0797785 0.44051308 -0.08750573 -410.13361 0 1063300 -410.13361 -410.13361 0.47111109 0.13719908 1.1771089 0.099025295 -410.13361 0 1063400 -410.13361 -410.13361 0.12059763 0.26229526 0.10466165 -0.0051640147 -410.13361 0 1063500 -410.13361 -410.13361 -2.3086402e-05 -0.016030672 0.027231207 -0.011269795 -410.13361 0 1063600 -410.13361 -410.13361 -2.9830591e-07 1.4582175e-05 -1.1847287e-05 -3.6298052e-06 -410.13361 0 1063700 -410.13361 -410.13361 -4.6410903e-09 -1.4679831e-08 1.3925269e-08 -1.3168708e-08 -410.13361 0 1063734 -410.13361 -410.13361 -1.0542205e-09 4.3364136e-10 4.9491009e-09 -8.5454039e-09 -410.13361 0 Loop time of 0.596643 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 = -410.133531757 -410.133608432 -410.133608432 Force two-norm initial, final = 0.146252 3.09885e-11 Force max component initial, final = 0.13661 7.31522e-12 Final line search alpha, max atom move = 1 7.31522e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51935 | 0.51935 | 0.51935 | 0.0 | 87.05 Neigh | 0.009361 | 0.009361 | 0.009361 | 0.0 | 1.57 Comm | 0.016639 | 0.016639 | 0.016639 | 0.0 | 2.79 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.10 Other | | 0.05059 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063734 -410.13661 -410.13661 -3.4264389 2.2166222 -19.211124 6.7151854 -410.13661 0 1063800 -410.13664 -410.13664 1.6539072 1.9918896 1.2888417 1.6809905 -410.13664 0 1063900 -410.13664 -410.13664 -1.4623514 -2.0171874 -0.81592968 -1.5539371 -410.13664 0 1064000 -410.13664 -410.13664 -0.30969154 -0.88672694 -0.29882212 0.25647443 -410.13664 0 1064100 -410.13664 -410.13664 0.0073645311 0.00018272906 0.0684793 -0.046568436 -410.13664 0 1064200 -410.13664 -410.13664 -0.0023477728 -0.049272017 0.025566061 0.016662637 -410.13664 0 1064284 -410.13664 -410.13664 0.008638916 0.013882864 0.037419172 -0.025385288 -410.13664 0 Loop time of 0.504364 on 1 procs for 550 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.136614136 -410.136638074 -410.136638074 Force two-norm initial, final = 0.029564 4.13775e-05 Force max component initial, final = 0.0164465 3.20345e-05 Final line search alpha, max atom move = 1 3.20345e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44151 | 0.44151 | 0.44151 | 0.0 | 87.54 Neigh | 0.0056365 | 0.0056365 | 0.0056365 | 0.0 | 1.12 Comm | 0.0139 | 0.0139 | 0.0139 | 0.0 | 2.76 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.10 Other | | 0.04275 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4246 ave 4246 max 4246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064284 -410.15098 -410.15098 -76.525311 -20.5761 -65.119967 -143.87987 -410.15098 0 1064300 -410.15116 -410.15116 -5.3118347 -7.3132734 -4.5626428 -4.0595879 -410.15116 0 1064400 -410.15118 -410.15118 4.7052103 6.8403446 2.1233209 5.1519653 -410.15118 0 1064500 -410.15118 -410.15118 -0.377749 -1.0244942 -0.96089506 0.85214227 -410.15118 0 1064600 -410.15118 -410.15118 -0.19084 -0.45162772 0.70872505 -0.82961732 -410.15118 0 1064700 -410.15118 -410.15118 0.024218901 -0.11877439 -0.12378573 0.31521683 -410.15118 0 1064800 -410.15118 -410.15118 1.1205621e-05 5.4080547e-05 -2.2979351e-05 2.5156667e-06 -410.15118 0 1064900 -410.15118 -410.15118 2.3529246e-05 4.6690561e-05 3.5618526e-05 -1.1721348e-05 -410.15118 0 1064918 -410.15118 -410.15118 3.1539422e-06 -8.753399e-06 -2.3329904e-08 1.8238556e-05 -410.15118 0 Loop time of 0.576956 on 1 procs for 634 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.150976396 -410.151179294 -410.151179294 Force two-norm initial, final = 0.150589 1.79227e-08 Force max component initial, final = 0.123174 1.56136e-08 Final line search alpha, max atom move = 1 1.56136e-08 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50373 | 0.50373 | 0.50373 | 0.0 | 87.31 Neigh | 0.0084507 | 0.0084507 | 0.0084507 | 0.0 | 1.46 Comm | 0.015887 | 0.015887 | 0.015887 | 0.0 | 2.75 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.09 Other | | 0.04824 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064918 -410.17579 -410.17579 -127.91167 3.8193165 -104.99928 -282.55504 -410.17579 0 1065000 -410.17634 -410.17634 1.5197456 1.4619389 2.1549309 0.94236711 -410.17634 0 1065100 -410.17634 -410.17634 -0.29994415 -0.20315072 -0.23909526 -0.45758646 -410.17634 0 1065200 -410.17634 -410.17634 -0.6510741 -0.83020145 -0.50172898 -0.62129187 -410.17634 0 1065300 -410.17634 -410.17634 0.48855807 0.4553448 0.76120522 0.24912419 -410.17634 0 1065400 -410.17634 -410.17634 -0.0003432861 -0.0012160534 0.0010654034 -0.00087920828 -410.17634 0 1065500 -410.17634 -410.17634 -5.7429204e-05 0.0002743172 -0.00049900572 5.2400915e-05 -410.17634 0 1065600 -410.17634 -410.17634 -6.6604485e-07 3.7389837e-06 6.7377134e-08 -5.8044953e-06 -410.17634 0 1065700 -410.17634 -410.17634 -1.946426e-08 -1.8061311e-08 -1.9241996e-08 -2.1089473e-08 -410.17634 0 1065722 -410.17634 -410.17634 -7.1617314e-09 -1.7520666e-08 1.6084953e-08 -2.004948e-08 -410.17634 0 Loop time of 0.732561 on 1 procs for 804 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.175789603 -410.176342983 -410.176342983 Force two-norm initial, final = 0.276836 2.83445e-11 Force max component initial, final = 0.241877 1.71632e-11 Final line search alpha, max atom move = 1 1.71632e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.627 | 0.627 | 0.627 | 0.0 | 85.59 Neigh | 0.023254 | 0.023254 | 0.023254 | 0.0 | 3.17 Comm | 0.020904 | 0.020904 | 0.020904 | 0.0 | 2.85 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.10 Other | | 0.06054 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065722 -410.20982 -410.20982 -155.2643 75.299299 -139.97343 -401.11875 -410.20982 0 1065800 -410.2108 -410.2108 -5.4201236 18.381828 -7.934205 -26.707994 -410.2108 0 1065900 -410.2108 -410.2108 -0.32904658 -1.5926792 -0.8280225 1.4335619 -410.2108 0 1066000 -410.2108 -410.2108 0.4609326 0.82234354 0.12752789 0.43292636 -410.2108 0 1066100 -410.2108 -410.2108 0.0046783087 0.017893671 0.040968498 -0.044827244 -410.2108 0 1066195 -410.2108 -410.2108 -0.0010113466 -0.004053956 0.0009845952 3.5320987e-05 -410.2108 0 Loop time of 0.456435 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 = -410.209819117 -410.210802091 -410.210802091 Force two-norm initial, final = 0.391081 3.58459e-06 Force max component initial, final = 0.343336 3.46924e-06 Final line search alpha, max atom move = 1 3.46924e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38833 | 0.38833 | 0.38833 | 0.0 | 85.08 Neigh | 0.015941 | 0.015941 | 0.015941 | 0.0 | 3.49 Comm | 0.013154 | 0.013154 | 0.013154 | 0.0 | 2.88 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.10 Other | | 0.03848 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066195 -410.25117 -410.25117 -169.13618 158.2247 -172.85205 -492.78119 -410.25117 0 1066200 -410.25211 -410.25211 -101.50616 -9.3116362 173.49188 -468.69874 -410.25211 0 1066300 -410.25254 -410.25254 -12.81349 -26.048871 -4.1263202 -8.2652793 -410.25254 0 1066400 -410.25256 -410.25256 -3.9040642 -4.8798403 -7.9848598 1.1525074 -410.25256 0 1066500 -410.25257 -410.25257 -2.8914959 -3.4113242 0.73312386 -5.9962875 -410.25257 0 1066600 -410.25257 -410.25257 -0.086907698 -0.20958705 0.10094162 -0.15207767 -410.25257 0 1066700 -410.25257 -410.25257 -0.047888405 -0.058223176 -0.064822011 -0.020620029 -410.25257 0 1066800 -410.25257 -410.25257 -0.0075808186 -0.007272176 -0.0059771876 -0.0094930922 -410.25257 0 1066900 -410.25257 -410.25257 -4.8407743e-06 -0.0002327936 0.00025895922 -4.0687946e-05 -410.25257 0 1067000 -410.25257 -410.25257 2.1238342e-08 -1.5555577e-06 1.3167076e-06 3.0256517e-07 -410.25257 0 1067045 -410.25257 -410.25257 4.1526118e-09 4.0629227e-08 -3.3900125e-08 5.7287334e-09 -410.25257 0 Loop time of 0.882845 on 1 procs for 850 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.251170327 -410.252567171 -410.252567171 Force two-norm initial, final = 0.490064 4.98974e-11 Force max component initial, final = 0.421738 3.47614e-11 Final line search alpha, max atom move = 1 3.47614e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72419 | 0.72419 | 0.72419 | 0.0 | 82.03 Neigh | 0.058002 | 0.058002 | 0.058002 | 0.0 | 6.57 Comm | 0.026664 | 0.026664 | 0.026664 | 0.0 | 3.02 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.08 Other | | 0.07307 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 118 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 : 1067045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067045 -410.29691 -410.29691 -174.06533 226.4389 -203.4918 -545.1431 -410.29691 0 1067100 -410.29853 -410.29853 -1.9686782 2.1045024 2.9016582 -10.912195 -410.29853 0 1067200 -410.29857 -410.29857 -1.0219495 -1.1256217 -0.75205062 -1.1881763 -410.29857 0 1067300 -410.29857 -410.29857 -0.11091083 -0.10378702 -0.10893604 -0.12000945 -410.29857 0 1067400 -410.29857 -410.29857 0.045918163 0.046800496 0.03006197 0.060892023 -410.29857 0 1067500 -410.29857 -410.29857 0.0018491584 0.0061894677 -0.00036393768 -0.00027805476 -410.29857 0 1067600 -410.29857 -410.29857 -4.9757849e-08 3.5228121e-08 -4.8788077e-08 -1.3571359e-07 -410.29857 0 1067699 -410.29857 -410.29857 -3.8325006e-10 -1.1966031e-09 1.4183131e-09 -1.3714602e-09 -410.29857 0 Loop time of 0.603369 on 1 procs for 654 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.296906949 -410.298569931 -410.298569931 Force two-norm initial, final = 0.557143 3.42851e-12 Force max component initial, final = 0.466481 1.21358e-12 Final line search alpha, max atom move = 1 1.21358e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51539 | 0.51539 | 0.51539 | 0.0 | 85.42 Neigh | 0.019722 | 0.019722 | 0.019722 | 0.0 | 3.27 Comm | 0.01731 | 0.01731 | 0.01731 | 0.0 | 2.87 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.10 Other | | 0.05026 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19654 ave 19654 max 19654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19654 Ave neighs/atom = 169.431 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 : 1067699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067699 -410.34261 -410.34261 -166.33138 269.16504 -228.52191 -539.63727 -410.34261 0 1067700 -410.34271 -410.34271 204.70998 327.95306 147.16144 139.01543 -410.34271 0 1067800 -410.34423 -410.34423 0.40999916 1.2468715 -0.750848 0.73397398 -410.34423 0 1067900 -410.34423 -410.34423 1.5228486 1.1046244 1.8870786 1.5768428 -410.34423 0 1068000 -410.34423 -410.34423 0.011439084 0.022729632 0.011135 0.00045261926 -410.34423 0 1068100 -410.34423 -410.34423 0.00053562253 0.00061797772 0.00058278116 0.00040610872 -410.34423 0 1068200 -410.34423 -410.34423 -2.7986554e-09 -2.0120851e-08 6.5985919e-09 5.1262934e-09 -410.34423 0 1068220 -410.34423 -410.34423 -1.0622254e-08 7.1858388e-09 -1.7985277e-08 -2.1067323e-08 -410.34423 0 Loop time of 0.477506 on 1 procs for 521 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.342607384 -410.344226599 -410.344226599 Force two-norm initial, final = 0.572495 2.53062e-11 Force max component initial, final = 0.461698 1.80271e-11 Final line search alpha, max atom move = 1 1.80271e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40649 | 0.40649 | 0.40649 | 0.0 | 85.13 Neigh | 0.016813 | 0.016813 | 0.016813 | 0.0 | 3.52 Comm | 0.013665 | 0.013665 | 0.013665 | 0.0 | 2.86 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.10 Other | | 0.03996 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068220 -410.38213 -410.38213 -134.73573 292.33277 -242.31681 -454.22317 -410.38213 0 1068300 -410.38328 -410.38328 6.5450543 -15.55363 45.809115 -10.620322 -410.38328 0 1068400 -410.3833 -410.3833 -0.62181744 -3.0275765 -2.3261158 3.48824 -410.3833 0 1068500 -410.3833 -410.3833 0.0060343995 0.021758362 -0.027884057 0.024228893 -410.3833 0 1068600 -410.3833 -410.3833 2.3226449e-05 -1.3744404e-05 -1.2760031e-05 9.618378e-05 -410.3833 0 1068700 -410.3833 -410.3833 -5.6900993e-09 -1.055685e-08 -6.799242e-09 2.8579431e-10 -410.3833 0 1068735 -410.3833 -410.3833 1.8610567e-09 -1.9436187e-09 -8.0753178e-10 8.3343207e-09 -410.3833 0 Loop time of 0.481195 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 = -410.382131059 -410.383303735 -410.383303735 Force two-norm initial, final = 0.522343 1.26938e-11 Force max component initial, final = 0.388561 7.13044e-12 Final line search alpha, max atom move = 1 7.13044e-12 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40433 | 0.40433 | 0.40433 | 0.0 | 84.03 Neigh | 0.022533 | 0.022533 | 0.022533 | 0.0 | 4.68 Comm | 0.014177 | 0.014177 | 0.014177 | 0.0 | 2.95 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.09 Other | | 0.03962 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 1068735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068735 -410.40805 -410.40805 -73.499992 296.86217 -239.75936 -277.60279 -410.40805 0 1068800 -410.40852 -410.40852 -0.60444273 19.524956 -7.765453 -13.572831 -410.40852 0 1068900 -410.40855 -410.40855 1.5166181 0.56304829 1.7579038 2.2289021 -410.40855 0 1069000 -410.40855 -410.40855 2.5782069 2.4974712 3.0797633 2.1573863 -410.40855 0 1069100 -410.40855 -410.40855 0.80428454 0.68667602 0.75703283 0.96914478 -410.40855 0 1069200 -410.40855 -410.40855 0.22551706 0.31416412 0.59210863 -0.22972156 -410.40855 0 1069261 -410.40855 -410.40855 0.10733304 0.079164594 0.021333205 0.22150131 -410.40855 0 Loop time of 0.500199 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 = -410.408050925 -410.408547309 -410.408547309 Force two-norm initial, final = 0.41157 0.000221442 Force max component initial, final = 0.253917 0.000189476 Final line search alpha, max atom move = 1 0.000189476 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41411 | 0.41411 | 0.41411 | 0.0 | 82.79 Neigh | 0.030277 | 0.030277 | 0.030277 | 0.0 | 6.05 Comm | 0.014844 | 0.014844 | 0.014844 | 0.0 | 2.97 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.03 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.09 Other | | 0.04037 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1069261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069261 -410.4131 -410.4131 14.82127 279.76299 -216.44579 -18.853388 -410.4131 0 1069300 -410.41318 -410.41318 2.857685 5.6228523 2.791788 0.15841473 -410.41318 0 1069400 -410.41318 -410.41318 -0.25611006 -0.050428387 -0.22674845 -0.49115335 -410.41318 0 1069500 -410.41318 -410.41318 0.0618613 0.20591214 -0.053342534 0.033014298 -410.41318 0 1069600 -410.41318 -410.41318 0.0010096627 -6.3710401e-05 0.0026179315 0.000474767 -410.41318 0 1069700 -410.41318 -410.41318 1.0567595e-05 1.8848355e-06 1.8664321e-05 1.1153628e-05 -410.41318 0 1069800 -410.41318 -410.41318 -2.8313815e-08 -4.1331101e-08 -2.0795556e-08 -2.2814787e-08 -410.41318 0 1069803 -410.41318 -410.41318 2.2257144e-08 4.1811817e-08 -6.7553333e-09 3.1714948e-08 -410.41318 0 Loop time of 0.504501 on 1 procs for 542 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.413097085 -410.413181315 -410.413181315 Force two-norm initial, final = 0.303912 4.78673e-11 Force max component initial, final = 0.239275 3.5753e-11 Final line search alpha, max atom move = 1 3.5753e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44206 | 0.44206 | 0.44206 | 0.0 | 87.62 Neigh | 0.0043528 | 0.0043528 | 0.0043528 | 0.0 | 0.86 Comm | 0.013808 | 0.013808 | 0.013808 | 0.0 | 2.74 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.09 Other | | 0.04371 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1069803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069803 -410.39248 -410.39248 116.90895 237.15558 -174.83751 288.40877 -410.39248 0 1069900 -410.39296 -410.39296 -7.0034011 4.4425054 -14.368167 -11.084542 -410.39296 0 1070000 -410.39297 -410.39297 -0.36742655 -0.57646316 -0.50580076 -0.020015722 -410.39297 0 1070100 -410.39297 -410.39297 -0.19152036 -0.2417354 -0.0689107 -0.26391498 -410.39297 0 1070200 -410.39297 -410.39297 0.27598284 0.42498728 0.18839015 0.21457109 -410.39297 0 1070300 -410.39297 -410.39297 -0.0056681528 0.015812356 0.019517467 -0.052334281 -410.39297 0 1070400 -410.39297 -410.39297 0.0018585026 -0.0041041795 0.0053518545 0.0043278329 -410.39297 0 1070500 -410.39297 -410.39297 -0.0028345943 -0.0047641801 -0.0049987456 0.0012591429 -410.39297 0 1070600 -410.39297 -410.39297 5.0003862e-07 5.8831404e-07 8.7283026e-07 3.8971553e-08 -410.39297 0 1070675 -410.39297 -410.39297 1.3408254e-08 9.6382763e-09 1.4933126e-08 1.565336e-08 -410.39297 0 Loop time of 0.858184 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 = -410.392484903 -410.392965833 -410.392965833 Force two-norm initial, final = 0.362712 2.31191e-11 Force max component initial, final = 0.246672 1.33875e-11 Final line search alpha, max atom move = 1 1.33875e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74436 | 0.74436 | 0.74436 | 0.0 | 86.74 Neigh | 0.017066 | 0.017066 | 0.017066 | 0.0 | 1.99 Comm | 0.023516 | 0.023516 | 0.023516 | 0.0 | 2.74 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.10 Other | | 0.07227 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070675 -410.34588 -410.34588 214.63317 170.53682 -122.98486 596.34755 -410.34588 0 1070700 -410.34755 -410.34755 11.274983 18.69836 31.176221 -16.049633 -410.34755 0 1070800 -410.3477 -410.3477 2.8946181 1.4656505 0.0032634329 7.2149403 -410.3477 0 1070900 -410.3477 -410.3477 0.15932111 0.16284833 0.036591619 0.27852338 -410.3477 0 1071000 -410.3477 -410.3477 0.02539143 0.13379967 -0.72202378 0.6643984 -410.3477 0 1071100 -410.3477 -410.3477 -0.0083647513 -0.0293039 0.0097615652 -0.0055519192 -410.3477 0 1071200 -410.3477 -410.3477 -6.1400271e-05 -0.00047158459 -0.00010113343 0.00038851721 -410.3477 0 1071260 -410.3477 -410.3477 -0.00013368892 0.00058436386 -0.00085057107 -0.00013485955 -410.3477 0 Loop time of 0.532629 on 1 procs for 585 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.345884949 -410.347701763 -410.347701763 Force two-norm initial, final = 0.567821 8.93958e-07 Force max component initial, final = 0.510095 7.27764e-07 Final line search alpha, max atom move = 1 7.27764e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45046 | 0.45046 | 0.45046 | 0.0 | 84.57 Neigh | 0.022317 | 0.022317 | 0.022317 | 0.0 | 4.19 Comm | 0.015635 | 0.015635 | 0.015635 | 0.0 | 2.94 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.09 Other | | 0.04364 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071260 -410.2775 -410.2775 291.28352 87.842844 -71.108354 857.11607 -410.2775 0 1071300 -410.28091 -410.28091 -5.6476974 -1.990571 -2.9773553 -11.975166 -410.28091 0 1071400 -410.28113 -410.28113 -1.049868 -3.4435642 1.0999205 -0.80596038 -410.28113 0 1071500 -410.28113 -410.28113 0.54216901 1.4842326 -0.0467942 0.18906865 -410.28113 0 1071600 -410.28113 -410.28113 0.21691296 0.20825514 0.19011709 0.25236667 -410.28113 0 1071700 -410.28113 -410.28113 0.045904154 -0.10616256 0.21416433 0.029710684 -410.28113 0 1071800 -410.28113 -410.28113 0.016879639 0.032799916 -0.03275774 0.050596741 -410.28113 0 1071900 -410.28113 -410.28113 0.026290163 0.050358299 0.017180628 0.011331562 -410.28113 0 1072000 -410.28113 -410.28113 4.4182981e-06 0.0010521582 -8.6410606e-05 -0.00095249268 -410.28113 0 1072035 -410.28113 -410.28113 2.4492334e-07 1.8801964e-07 1.7030331e-07 3.7644708e-07 -410.28113 0 Loop time of 0.693748 on 1 procs for 775 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.277503437 -410.281131505 -410.281131505 Force two-norm initial, final = 0.780801 1.11347e-09 Force max component initial, final = 0.733269 3.22e-10 Final line search alpha, max atom move = 0.5 1.61e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59211 | 0.59211 | 0.59211 | 0.0 | 85.35 Neigh | 0.023917 | 0.023917 | 0.023917 | 0.0 | 3.45 Comm | 0.020046 | 0.020046 | 0.020046 | 0.0 | 2.89 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.09 Other | | 0.05691 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 1072035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072035 -410.19419 -410.19419 337.1256 -0.36713356 -29.02791 1040.7718 -410.19419 0 1072100 -410.19934 -410.19934 -2.6832943 -5.9936811 -7.6021542 5.5459525 -410.19934 0 1072200 -410.19941 -410.19941 -1.1804365 0.014688807 -4.0292951 0.47329686 -410.19941 0 1072300 -410.19941 -410.19941 0.29807346 0.065210252 0.22262067 0.60638946 -410.19941 0 1072400 -410.19941 -410.19941 -0.0017741524 -0.0082659144 -0.031808476 0.034751933 -410.19941 0 1072500 -410.19941 -410.19941 -6.6252416e-05 -8.2345862e-05 -8.0815653e-05 -3.5595733e-05 -410.19941 0 1072599 -410.19941 -410.19941 -7.804929e-09 -1.4177709e-08 8.5316959e-09 -1.7768774e-08 -410.19941 0 Loop time of 0.520844 on 1 procs for 564 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.194190639 -410.199407418 -410.199407418 Force two-norm initial, final = 0.941949 2.3406e-11 Force max component initial, final = 0.890587 1.52018e-11 Final line search alpha, max atom move = 1 1.52018e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44001 | 0.44001 | 0.44001 | 0.0 | 84.48 Neigh | 0.021842 | 0.021842 | 0.021842 | 0.0 | 4.19 Comm | 0.015184 | 0.015184 | 0.015184 | 0.0 | 2.92 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.10 Other | | 0.04323 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 1072599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072599 -410.10311 -410.10311 352.27755 -84.056752 -4.0536349 1144.943 -410.10311 0 1072600 -410.10342 -410.10342 -376.23624 -488.1873 -442.63513 -197.88628 -410.10342 0 1072700 -410.10924 -410.10924 -8.3205514 -8.5111454 -4.3685343 -12.081974 -410.10924 0 1072800 -410.10925 -410.10925 1.0633582 1.1488246 0.050685634 1.9905643 -410.10925 0 1072900 -410.10926 -410.10926 1.2055564 1.3548955 2.2844155 -0.02264194 -410.10926 0 1073000 -410.10926 -410.10926 -1.7071734 -2.3510943 -2.2802655 -0.49016034 -410.10926 0 1073100 -410.10926 -410.10926 -0.016785972 -0.0056459015 -0.017918393 -0.026793621 -410.10926 0 1073200 -410.10926 -410.10926 -0.001852477 -0.0038549964 0.0004114811 -0.0021139159 -410.10926 0 1073300 -410.10926 -410.10926 -2.3967747e-05 -5.4588183e-05 -6.718011e-05 4.9865053e-05 -410.10926 0 1073390 -410.10926 -410.10926 -8.7343337e-08 -1.3278138e-07 -1.9649586e-07 6.7247231e-08 -410.10926 0 Loop time of 0.866807 on 1 procs for 791 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.103114028 -410.109259622 -410.109259622 Force two-norm initial, final = 1.03841 2.14153e-10 Force max component initial, final = 0.979979 1.68228e-10 Final line search alpha, max atom move = 1 1.68228e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75064 | 0.75064 | 0.75064 | 0.0 | 86.60 Neigh | 0.031775 | 0.031775 | 0.031775 | 0.0 | 3.67 Comm | 0.02262 | 0.02262 | 0.02262 | 0.0 | 2.61 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.08 Other | | 0.06093 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 75 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 : 1073390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073390 -410.01048 -410.01048 346.98577 -150.33556 4.3598355 1186.933 -410.01048 0 1073400 -410.01583 -410.01583 -27.064115 -70.009531 218.60523 -229.78804 -410.01583 0 1073500 -410.01684 -410.01684 10.478849 30.524449 5.4841109 -4.5720138 -410.01684 0 1073600 -410.01685 -410.01685 -1.7150246 -1.8502393 -2.0950667 -1.1997676 -410.01685 0 1073700 -410.01685 -410.01685 1.2502028 1.1900311 1.9801801 0.58039714 -410.01685 0 1073800 -410.01685 -410.01685 0.0081894092 0.0091840857 0.015719447 -0.00033530449 -410.01685 0 1073900 -410.01685 -410.01685 7.0805495e-05 -0.00089207126 0.0016161897 -0.00051170198 -410.01685 0 1073957 -410.01685 -410.01685 -6.8469847e-05 0.0010049915 -0.00027801447 -0.00093238657 -410.01685 0 Loop time of 0.532931 on 1 procs for 567 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.010476637 -410.016851954 -410.016851954 Force two-norm initial, final = 1.08012 1.20132e-06 Force max component initial, final = 1.0162 8.60869e-07 Final line search alpha, max atom move = 1 8.60869e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43682 | 0.43682 | 0.43682 | 0.0 | 81.97 Neigh | 0.036241 | 0.036241 | 0.036241 | 0.0 | 6.80 Comm | 0.016366 | 0.016366 | 0.016366 | 0.0 | 3.07 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.09 Other | | 0.04292 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 1073957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073957 -409.92139 -409.92139 334.92763 -182.53228 7.4125908 1179.9026 -409.92139 0 1074000 -409.92726 -409.92726 98.411435 106.45206 72.616504 116.16574 -409.92726 0 1074100 -409.92744 -409.92744 -3.2017061 4.6588795 8.4788288 -22.742827 -409.92744 0 1074200 -409.92744 -409.92744 -0.40545423 -0.28921513 -0.38102077 -0.54612679 -409.92744 0 1074300 -409.92744 -409.92744 -0.14338306 -0.36446658 -0.022441403 -0.043241209 -409.92744 0 1074400 -409.92744 -409.92744 -0.010595844 -0.023991629 0.014291662 -0.022087566 -409.92744 0 1074500 -409.92744 -409.92744 0.0001578895 -0.0012185274 0.0008110438 0.00088115208 -409.92744 0 1074600 -409.92744 -409.92744 6.9431159e-06 1.2403432e-05 8.4519811e-05 -7.6093896e-05 -409.92744 0 1074700 -409.92744 -409.92744 1.0688194e-06 -7.0289094e-07 1.6198855e-06 2.2894636e-06 -409.92744 0 1074720 -409.92744 -409.92744 -4.599766e-07 -1.5569696e-06 6.372972e-07 -4.6025746e-07 -409.92744 0 Loop time of 0.704112 on 1 procs for 763 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.921392874 -409.927444964 -409.927444964 Force two-norm initial, final = 1.07495 1.50331e-09 Force max component initial, final = 1.01046 1.33405e-09 Final line search alpha, max atom move = 1 1.33405e-09 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59542 | 0.59542 | 0.59542 | 0.0 | 84.56 Neigh | 0.029265 | 0.029265 | 0.029265 | 0.0 | 4.16 Comm | 0.020666 | 0.020666 | 0.020666 | 0.0 | 2.93 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.09 Other | | 0.05798 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 67 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074720 -409.95494 -409.95494 -120.83846 -45.751454 78.887874 -395.65181 -409.95494 0 1074800 -409.95555 -409.95555 6.4612165 22.861345 3.2756581 -6.7533533 -409.95555 0 1074900 -409.95556 -409.95556 2.5085596 0.64936184 1.1873119 5.6890051 -409.95556 0 1075000 -409.95556 -409.95556 0.33339501 -0.65024269 1.5358263 0.11460141 -409.95556 0 1075100 -409.95556 -409.95556 -0.13603456 -0.13082033 -0.091048014 -0.18623534 -409.95556 0 1075200 -409.95556 -409.95556 -0.00025971718 -0.00037520243 -0.00019952738 -0.00020442173 -409.95556 0 1075300 -409.95556 -409.95556 -2.2718249e-07 -2.7585768e-06 2.6007426e-08 2.0510219e-06 -409.95556 0 1075400 -409.95556 -409.95556 1.7254415e-08 1.6897403e-08 2.8167451e-08 6.6983921e-09 -409.95556 0 1075408 -409.95556 -409.95556 3.4409152e-08 1.3739147e-08 7.6844736e-08 1.2643572e-08 -409.95556 0 Loop time of 0.63604 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 = -409.954938993 -409.955563899 -409.955563899 Force two-norm initial, final = 0.360843 7.33861e-11 Force max component initial, final = 0.338929 6.58162e-11 Final line search alpha, max atom move = 1 6.58162e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52984 | 0.52984 | 0.52984 | 0.0 | 83.30 Neigh | 0.035264 | 0.035264 | 0.035264 | 0.0 | 5.54 Comm | 0.019077 | 0.019077 | 0.019077 | 0.0 | 3.00 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.09 Other | | 0.05113 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 1075408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075408 -409.8692 -409.8692 309.43857 -187.25645 20.150024 1095.4222 -409.8692 0 1075500 -409.87427 -409.87427 -0.72108305 0.65314813 -16.615193 13.798795 -409.87427 0 1075600 -409.87428 -409.87428 2.2300911 0.40328658 5.3277234 0.95926318 -409.87428 0 1075700 -409.87428 -409.87428 1.6762644 1.8411523 0.41304792 2.7745931 -409.87428 0 1075800 -409.87428 -409.87428 -0.39510551 -0.51233401 -0.15598991 -0.51699262 -409.87428 0 1075900 -409.87428 -409.87428 -0.010224103 -0.011034488 -0.0067282885 -0.012909533 -409.87428 0 1076000 -409.87428 -409.87428 0.00044991453 0.0022208495 -0.00023898941 -0.00063211654 -409.87428 0 1076100 -409.87428 -409.87428 1.5577271e-05 6.3399907e-05 -7.6295411e-05 5.9627317e-05 -409.87428 0 1076167 -409.87428 -409.87428 4.9264753e-08 1.9140092e-06 2.0460765e-06 -3.8122915e-06 -409.87428 0 Loop time of 0.713659 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 = -409.869197008 -409.874283907 -409.874283907 Force two-norm initial, final = 0.998626 4.09709e-09 Force max component initial, final = 0.938276 3.26484e-09 Final line search alpha, max atom move = 1 3.26484e-09 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60788 | 0.60788 | 0.60788 | 0.0 | 85.18 Neigh | 0.025283 | 0.025283 | 0.025283 | 0.0 | 3.54 Comm | 0.020426 | 0.020426 | 0.020426 | 0.0 | 2.86 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.09 Other | | 0.05927 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 59 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 : 1076167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076167 -409.79868 -409.79868 298.03373 -146.03823 28.469264 1011.6702 -409.79868 0 1076200 -409.80269 -409.80269 91.903168 6.8790507 144.08572 124.74474 -409.80269 0 1076300 -409.80289 -409.80289 -0.61897799 -0.63755336 -0.44135453 -0.77802609 -409.80289 0 1076400 -409.80289 -409.80289 0.83501533 0.033375046 1.5461829 0.92548802 -409.80289 0 1076500 -409.80289 -409.80289 0.33772374 0.67691518 -0.14853867 0.4847947 -409.80289 0 1076600 -409.80289 -409.80289 -0.031722794 0.023378454 -0.070582961 -0.047963875 -409.80289 0 1076700 -409.80289 -409.80289 -0.0011534971 -0.00097120592 -0.0021596199 -0.00032966537 -409.80289 0 1076800 -409.80289 -409.80289 -4.2032508e-06 1.154921e-05 -2.4260045e-06 -2.1732958e-05 -409.80289 0 1076900 -409.80289 -409.80289 -1.7324186e-06 -1.4938664e-06 -5.0821745e-06 1.3787852e-06 -409.80289 0 1076972 -409.80289 -409.80289 -2.9876314e-09 -1.3565798e-09 -5.3706096e-09 -2.2357049e-09 -409.80289 0 Loop time of 0.737434 on 1 procs for 805 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 = -409.79868377 -409.802893893 -409.802893893 Force two-norm initial, final = 0.91701 7.34293e-12 Force max component initial, final = 0.866774 4.60255e-12 Final line search alpha, max atom move = 1 4.60255e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63228 | 0.63228 | 0.63228 | 0.0 | 85.74 Neigh | 0.021868 | 0.021868 | 0.021868 | 0.0 | 2.97 Comm | 0.021062 | 0.021062 | 0.021062 | 0.0 | 2.86 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.09 Other | | 0.06141 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076972 -409.74017 -409.74017 266.01939 -106.34452 24.163717 880.23897 -409.74017 0 1077000 -409.74303 -409.74303 -121.92835 -157.64692 -109.64044 -98.49771 -409.74303 0 1077100 -409.7433 -409.7433 -1.7966297 -2.2152591 -0.072296897 -3.102333 -409.7433 0 1077200 -409.7433 -409.7433 0.085364407 -0.32436849 0.038119005 0.54234271 -409.7433 0 1077300 -409.7433 -409.7433 0.092140765 0.08372412 0.12989076 0.062807415 -409.7433 0 1077400 -409.7433 -409.7433 0.0020048293 0.0027862476 0.00099337604 0.0022348643 -409.7433 0 1077500 -409.7433 -409.7433 2.125589e-06 -2.5179419e-05 3.3077061e-05 -1.5208747e-06 -409.7433 0 1077585 -409.7433 -409.7433 -1.3428671e-09 -1.2997459e-08 -2.8802864e-09 1.1849144e-08 -409.7433 0 Loop time of 0.606968 on 1 procs for 613 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.740171542 -409.74330112 -409.74330112 Force two-norm initial, final = 0.794454 2.00715e-11 Force max component initial, final = 0.75437 1.11428e-11 Final line search alpha, max atom move = 1 1.11428e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51022 | 0.51022 | 0.51022 | 0.0 | 84.06 Neigh | 0.027672 | 0.027672 | 0.027672 | 0.0 | 4.56 Comm | 0.017698 | 0.017698 | 0.017698 | 0.0 | 2.92 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.09 Other | | 0.05072 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1077585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077585 -409.69362 -409.69362 215.33499 -79.620705 8.6908062 716.93486 -409.69362 0 1077600 -409.6954 -409.6954 -38.065977 -131.12275 11.457506 5.4673081 -409.6954 0 1077700 -409.69568 -409.69568 -2.5801206 -2.3206793 -3.5733873 -1.8462952 -409.69568 0 1077800 -409.69568 -409.69568 -0.39471831 -0.69634458 -0.8536427 0.36583236 -409.69568 0 1077900 -409.69568 -409.69568 0.0076282652 -0.020437993 0.01909056 0.024232229 -409.69568 0 1077993 -409.69568 -409.69568 0.0033967584 -0.014312641 -0.013703732 0.038206649 -409.69568 0 Loop time of 0.407342 on 1 procs for 408 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.693622843 -409.695678621 -409.695678621 Force two-norm initial, final = 0.6456 3.69722e-05 Force max component initial, final = 0.614567 3.27486e-05 Final line search alpha, max atom move = 1 3.27486e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33714 | 0.33714 | 0.33714 | 0.0 | 82.77 Neigh | 0.024112 | 0.024112 | 0.024112 | 0.0 | 5.92 Comm | 0.012076 | 0.012076 | 0.012076 | 0.0 | 2.96 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.10 Other | | 0.03354 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1077993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077993 -409.6584 -409.6584 161.8491 -53.104529 -4.7097645 543.36159 -409.6584 0 1078000 -409.65923 -409.65923 -13.690496 -51.851979 -26.876663 37.657155 -409.65923 0 1078100 -409.65957 -409.65957 8.3484551 12.450238 8.2734677 4.3216593 -409.65957 0 1078200 -409.65958 -409.65958 -0.50171278 -0.81694795 -0.010503893 -0.67768648 -409.65958 0 1078300 -409.65958 -409.65958 -0.15886384 -0.051427858 -0.30280701 -0.12235667 -409.65958 0 1078400 -409.65958 -409.65958 -0.0053777762 -0.011678948 -0.04002345 0.035569069 -409.65958 0 1078500 -409.65958 -409.65958 -0.0011772158 -0.0016595786 -8.9053183e-05 -0.0017830155 -409.65958 0 1078600 -409.65958 -409.65958 -6.0561403e-06 -5.8435944e-06 -6.6091808e-06 -5.7156458e-06 -409.65958 0 1078700 -409.65958 -409.65958 -6.3139701e-08 -1.2678422e-07 -1.0750344e-07 4.4868556e-08 -409.65958 0 1078800 -409.65958 -409.65958 -5.2996744e-09 -7.1395143e-09 -1.6331723e-08 7.5722144e-09 -409.65958 0 1078811 -409.65958 -409.65958 1.6547303e-08 -1.2456037e-08 1.8113867e-08 4.3984079e-08 -409.65958 0 Loop time of 0.76426 on 1 procs for 818 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.658403807 -409.659576547 -409.659576547 Force two-norm initial, final = 0.48824 4.27223e-11 Force max component initial, final = 0.46587 3.7709e-11 Final line search alpha, max atom move = 1 3.7709e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65896 | 0.65896 | 0.65896 | 0.0 | 86.22 Neigh | 0.019172 | 0.019172 | 0.019172 | 0.0 | 2.51 Comm | 0.021345 | 0.021345 | 0.021345 | 0.0 | 2.79 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.09 Other | | 0.06391 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1078811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078811 -409.6346 -409.6346 111.04145 -25.424304 -9.1860606 367.7347 -409.6346 0 1078900 -409.63514 -409.63514 -0.56718877 -1.1751877 -0.39557874 -0.1307999 -409.63514 0 1079000 -409.63514 -409.63514 -0.26039161 -0.21716656 -1.0857702 0.52176195 -409.63514 0 1079100 -409.63514 -409.63514 -0.028341307 0.12248717 -0.080512437 -0.12699865 -409.63514 0 1079200 -409.63514 -409.63514 -0.0058698785 -0.14821234 -0.034950365 0.16555307 -409.63514 0 1079300 -409.63514 -409.63514 3.3578477e-06 3.5623844e-05 4.2311776e-05 -6.7862077e-05 -409.63514 0 1079359 -409.63514 -409.63514 -3.3980043e-06 1.4035649e-05 -2.909644e-05 4.866778e-06 -409.63514 0 Loop time of 0.521506 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 = -409.634604288 -409.635137504 -409.635137504 Force two-norm initial, final = 0.329438 2.82825e-08 Force max component initial, final = 0.315338 2.49537e-08 Final line search alpha, max atom move = 1 2.49537e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44785 | 0.44785 | 0.44785 | 0.0 | 85.88 Neigh | 0.013528 | 0.013528 | 0.013528 | 0.0 | 2.59 Comm | 0.015068 | 0.015068 | 0.015068 | 0.0 | 2.89 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.09 Other | | 0.04447 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1079359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079359 -409.62313 -409.62313 60.559624 -2.0368338 -7.7768977 191.4926 -409.62313 0 1079400 -409.62327 -409.62327 -0.86036038 -4.6032134 -2.9336902 4.9558224 -409.62327 0 1079500 -409.62328 -409.62328 0.53578299 -0.04209655 0.8278656 0.82157993 -409.62328 0 1079600 -409.62328 -409.62328 -0.63680334 -0.45252638 -0.57007556 -0.88780808 -409.62328 0 1079700 -409.62328 -409.62328 -0.017846814 0.028390488 -0.070729596 -0.011201333 -409.62328 0 1079800 -409.62328 -409.62328 -0.006362175 -0.0011789693 0.0032319587 -0.021139514 -409.62328 0 1079900 -409.62328 -409.62328 -6.792438e-06 -0.00035500879 -0.00018432161 0.00051895309 -409.62328 0 1080000 -409.62328 -409.62328 3.0607227e-06 2.9324789e-06 4.3081019e-06 1.9415875e-06 -409.62328 0 1080100 -409.62328 -409.62328 9.3392711e-08 -1.6097003e-07 -1.3291228e-07 5.7406045e-07 -409.62328 0 1080166 -409.62328 -409.62328 5.3437981e-09 5.1244806e-09 2.0122116e-09 8.8947023e-09 -409.62328 0 Loop time of 0.747345 on 1 procs for 807 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.623134608 -409.623277433 -409.623277433 Force two-norm initial, final = 0.170908 1.32613e-11 Force max component initial, final = 0.164225 7.62801e-12 Final line search alpha, max atom move = 1 7.62801e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6539 | 0.6539 | 0.6539 | 0.0 | 87.50 Neigh | 0.0079339 | 0.0079339 | 0.0079339 | 0.0 | 1.06 Comm | 0.020682 | 0.020682 | 0.020682 | 0.0 | 2.77 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.10 Other | | 0.06392 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1080166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080166 -409.62478 -409.62478 10.991336 20.322327 -4.3998197 17.0515 -409.62478 0 1080200 -409.62479 -409.62479 -0.16326308 1.0956252 -1.2381202 -0.34729424 -409.62479 0 1080300 -409.62479 -409.62479 -0.0040303501 -0.12505104 -0.025434484 0.13839448 -409.62479 0 1080400 -409.62479 -409.62479 -0.17330819 -0.16102026 -0.19994897 -0.15895535 -409.62479 0 1080500 -409.62479 -409.62479 -0.0012283445 -0.0035613423 -0.0057746161 0.0056509249 -409.62479 0 1080600 -409.62479 -409.62479 -3.9555728e-06 -1.0336878e-05 1.3426101e-06 -2.8724504e-06 -409.62479 0 1080682 -409.62479 -409.62479 5.2881596e-08 6.3615617e-08 2.634843e-08 6.8680742e-08 -409.62479 0 Loop time of 0.473922 on 1 procs for 516 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.624779979 -409.624789919 -409.624789919 Force two-norm initial, final = 0.0263784 9.16249e-11 Force max component initial, final = 0.0174295 5.89044e-11 Final line search alpha, max atom move = 1 5.89044e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4178 | 0.4178 | 0.4178 | 0.0 | 88.16 Neigh | 0.002399 | 0.002399 | 0.002399 | 0.0 | 0.51 Comm | 0.012924 | 0.012924 | 0.012924 | 0.0 | 2.73 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.10 Other | | 0.04025 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080682 -409.63919 -409.63919 -39.703923 37.106587 -0.57188025 -155.64647 -409.63919 0 1080700 -409.63931 -409.63931 -2.5938676 -4.8409252 5.2034445 -8.1441221 -409.63931 0 1080800 -409.63932 -409.63932 -3.5752562 -5.0001394 -1.3618719 -4.3637574 -409.63932 0 1080900 -409.63932 -409.63932 -0.35050478 -0.28527059 0.25054615 -1.0167899 -409.63932 0 1081000 -409.63932 -409.63932 0.11330782 0.45682931 -0.075182568 -0.041723277 -409.63932 0 1081100 -409.63932 -409.63932 0.064060871 0.17573446 0.036590268 -0.02014212 -409.63932 0 1081200 -409.63932 -409.63932 1.574376e-05 6.4449873e-05 -4.4408088e-05 2.7189496e-05 -409.63932 0 1081297 -409.63932 -409.63932 -2.7902274e-06 6.2219558e-06 -6.5518679e-06 -8.04077e-06 -409.63932 0 Loop time of 0.612798 on 1 procs for 615 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.639187395 -409.639320276 -409.639320276 Force two-norm initial, final = 0.145429 1.04284e-08 Force max component initial, final = 0.133492 6.89638e-09 Final line search alpha, max atom move = 1 6.89638e-09 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53319 | 0.53319 | 0.53319 | 0.0 | 87.01 Neigh | 0.0099068 | 0.0099068 | 0.0099068 | 0.0 | 1.62 Comm | 0.016912 | 0.016912 | 0.016912 | 0.0 | 2.76 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.10 Other | | 0.05207 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081297 -409.66507 -409.66507 -92.702699 49.290007 1.8597731 -329.25788 -409.66507 0 1081300 -409.66519 -409.66519 141.32842 -143.89672 88.976692 478.90528 -409.66519 0 1081400 -409.66557 -409.66557 8.2415545 -0.46565237 13.733102 11.457214 -409.66557 0 1081500 -409.66557 -409.66557 0.87702301 1.4138064 -0.99153137 2.208794 -409.66557 0 1081600 -409.66557 -409.66557 0.19359 0.35248871 -0.25156757 0.47984887 -409.66557 0 1081700 -409.66557 -409.66557 -0.00057697338 -0.00406468 0.011451859 -0.0091180987 -409.66557 0 1081800 -409.66557 -409.66557 -0.00039784883 0.0029973487 0.0023147757 -0.0065056708 -409.66557 0 1081900 -409.66557 -409.66557 3.1046084e-05 0.00027878803 -3.672151e-05 -0.00014892827 -409.66557 0 1082000 -409.66557 -409.66557 -2.5095544e-07 4.3569513e-07 1.5913254e-06 -2.7798869e-06 -409.66557 0 1082100 -409.66557 -409.66557 -1.4367073e-09 8.6458339e-08 -1.5763957e-08 -7.5004503e-08 -409.66557 0 1082134 -409.66557 -409.66557 5.2390937e-09 1.4487248e-08 7.2272752e-09 -5.9972423e-09 -409.66557 0 Loop time of 0.788827 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 = -409.665066296 -409.665573268 -409.665573268 Force two-norm initial, final = 0.299767 1.58048e-11 Force max component initial, final = 0.28238 1.24231e-11 Final line search alpha, max atom move = 1 1.24231e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67629 | 0.67629 | 0.67629 | 0.0 | 85.73 Neigh | 0.024072 | 0.024072 | 0.024072 | 0.0 | 3.05 Comm | 0.022448 | 0.022448 | 0.022448 | 0.0 | 2.85 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.10 Other | | 0.06502 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1082134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082134 -409.70146 -409.70146 -148.4636 64.177732 -1.7137456 -507.8548 -409.70146 0 1082200 -409.70258 -409.70258 7.4193339 11.457169 14.469848 -3.6690149 -409.70258 0 1082300 -409.7026 -409.7026 2.8557797 1.889928 6.3135852 0.36382592 -409.7026 0 1082400 -409.7026 -409.7026 3.5108448 -0.68939695 5.3958505 5.8260809 -409.7026 0 1082500 -409.70261 -409.70261 2.5787257 -0.49461638 11.83139 -3.6005969 -409.70261 0 1082600 -409.70261 -409.70261 0.12731248 0.28102214 -0.035221951 0.13613726 -409.70261 0 1082700 -409.70261 -409.70261 0.0051462038 0.010642799 -0.00042332106 0.0052191333 -409.70261 0 1082800 -409.70261 -409.70261 0.00058264045 0.0013882764 -1.8347818e-05 0.00037799279 -409.70261 0 1082900 -409.70261 -409.70261 -3.8810476e-06 -7.6435331e-06 -1.53747e-06 -2.4621398e-06 -409.70261 0 1083000 -409.70261 -409.70261 -3.6146024e-09 -3.2258827e-09 2.6619505e-09 -1.0279875e-08 -409.70261 0 1083005 -409.70261 -409.70261 9.7564359e-09 2.0431027e-08 6.1710698e-09 2.6672107e-09 -409.70261 0 Loop time of 0.832259 on 1 procs for 871 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.701464526 -409.70260753 -409.70260753 Force two-norm initial, final = 0.458877 1.8608e-11 Force max component initial, final = 0.43551 1.75171e-11 Final line search alpha, max atom move = 1 1.75171e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70888 | 0.70888 | 0.70888 | 0.0 | 85.18 Neigh | 0.030512 | 0.030512 | 0.030512 | 0.0 | 3.67 Comm | 0.023646 | 0.023646 | 0.023646 | 0.0 | 2.84 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.09 Other | | 0.06831 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1083005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083005 -409.74866 -409.74866 -210.95102 74.769543 -14.512626 -693.10999 -409.74866 0 1083100 -409.75072 -409.75072 -21.652198 -30.746263 -13.972695 -20.237635 -409.75072 0 1083200 -409.75074 -409.75074 -2.0324685 0.32399677 -3.0910532 -3.330349 -409.75074 0 1083300 -409.75074 -409.75074 -0.63841321 -0.5653659 -1.2812842 -0.068589571 -409.75074 0 1083400 -409.75074 -409.75074 -0.034095498 -0.090135295 -0.18277011 0.17061891 -409.75074 0 1083500 -409.75074 -409.75074 -0.0042651338 -0.016791877 -0.0013233516 0.0053198274 -409.75074 0 1083600 -409.75074 -409.75074 0.00020733659 0.0025839221 0.0034387964 -0.0054007088 -409.75074 0 1083700 -409.75074 -409.75074 -9.0675684e-06 -4.9806925e-05 4.816584e-05 -2.556162e-05 -409.75074 0 1083800 -409.75074 -409.75074 2.8316225e-07 3.039475e-07 2.4195531e-07 3.0358394e-07 -409.75074 0 1083838 -409.75074 -409.75074 -1.6286518e-08 -6.3703466e-09 -2.0971959e-08 -2.1517248e-08 -409.75074 0 Loop time of 0.771978 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 = -409.74866489 -409.75073773 -409.75073773 Force two-norm initial, final = 0.623188 2.6965e-11 Force max component initial, final = 0.59429 1.84509e-11 Final line search alpha, max atom move = 1 1.84509e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65599 | 0.65599 | 0.65599 | 0.0 | 84.98 Neigh | 0.03155 | 0.03155 | 0.03155 | 0.0 | 4.09 Comm | 0.021994 | 0.021994 | 0.021994 | 0.0 | 2.85 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.09 Other | | 0.06159 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083838 -409.80786 -409.80786 -271.568 84.21002 -30.081516 -868.83251 -409.80786 0 1083900 -409.81103 -409.81103 49.815735 82.397336 15.699677 51.350194 -409.81103 0 1084000 -409.81109 -409.81109 0.99291843 1.9285296 0.4136332 0.63659251 -409.81109 0 1084100 -409.81109 -409.81109 1.3506106 2.1632574 1.6650265 0.22354778 -409.81109 0 1084200 -409.81109 -409.81109 0.5222168 0.97068039 0.55932208 0.036647919 -409.81109 0 1084300 -409.81109 -409.81109 -0.070489487 0.06520933 -0.066954708 -0.20972308 -409.81109 0 1084400 -409.81109 -409.81109 -0.10122046 -0.18426091 -0.089420576 -0.029979896 -409.81109 0 1084500 -409.81109 -409.81109 0.0056045579 0.017808349 -0.036711964 0.035717289 -409.81109 0 1084600 -409.81109 -409.81109 0.00011152997 0.0028879104 -0.0027117203 0.00015839979 -409.81109 0 1084700 -409.81109 -409.81109 4.396523e-06 3.8938491e-06 4.5519316e-06 4.7437883e-06 -409.81109 0 1084766 -409.81109 -409.81109 4.2258518e-09 -3.3942722e-09 1.0034027e-08 6.0378004e-09 -409.81109 0 Loop time of 0.886903 on 1 procs for 928 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.807857151 -409.811092274 -409.811092274 Force two-norm initial, final = 0.779369 2.24424e-11 Force max component initial, final = 0.744807 8.59941e-12 Final line search alpha, max atom move = 1 8.59941e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7628 | 0.7628 | 0.7628 | 0.0 | 86.01 Neigh | 0.025135 | 0.025135 | 0.025135 | 0.0 | 2.83 Comm | 0.024797 | 0.024797 | 0.024797 | 0.0 | 2.80 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.09 Other | | 0.07321 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 1084766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084766 -409.87963 -409.87963 -309.91478 108.81028 -35.057255 -1003.4974 -409.87963 0 1084800 -409.88365 -409.88365 98.694943 102.51619 85.910001 107.65864 -409.88365 0 1084900 -409.884 -409.884 -2.8292915 -4.5151935 -2.6351282 -1.3375527 -409.884 0 1085000 -409.88401 -409.88401 -3.9342622 -3.8032863 -4.2280947 -3.7714054 -409.88401 0 1085100 -409.88401 -409.88401 -0.60500251 0.33940365 -0.93659707 -1.2178141 -409.88401 0 1085200 -409.88401 -409.88401 0.045777732 0.062799741 0.047340295 0.027193159 -409.88401 0 1085219 -409.88401 -409.88401 -0.0014528047 -0.0043759484 1.0278905e-05 7.2553816e-06 -409.88401 0 Loop time of 0.484594 on 1 procs for 453 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.879633008 -409.884008683 -409.884008683 Force two-norm initial, final = 0.901233 4.81891e-06 Force max component initial, final = 0.860021 3.74863e-06 Final line search alpha, max atom move = 1 3.74863e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39096 | 0.39096 | 0.39096 | 0.0 | 80.68 Neigh | 0.039536 | 0.039536 | 0.039536 | 0.0 | 8.16 Comm | 0.014708 | 0.014708 | 0.014708 | 0.0 | 3.04 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.09 Other | | 0.03888 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1085219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085219 -409.96254 -409.96254 -321.84332 141.63002 -27.528812 -1079.6312 -409.96254 0 1085300 -409.96768 -409.96768 14.575186 24.22556 28.602986 -9.1029872 -409.96768 0 1085400 -409.96778 -409.96778 2.624435 -3.9643285 3.6537353 8.1838983 -409.96778 0 1085500 -409.96778 -409.96778 1.9050064 2.6651546 -1.9844677 5.0343322 -409.96778 0 1085600 -409.96778 -409.96778 -0.096491683 -0.12606767 -0.0065535944 -0.15685378 -409.96778 0 1085700 -409.96778 -409.96778 0.0007959212 0.00038010766 0.0049163429 -0.002908687 -409.96778 0 1085800 -409.96778 -409.96778 0.0013331541 0.0014378597 0.0027903608 -0.00022875806 -409.96778 0 1085900 -409.96778 -409.96778 5.6936279e-06 4.377684e-06 5.5275968e-06 7.175603e-06 -409.96778 0 1086000 -409.96778 -409.96778 1.1105233e-07 -2.3564672e-07 5.0214284e-07 6.6660875e-08 -409.96778 0 1086044 -409.96778 -409.96778 4.7344583e-09 3.5292405e-09 4.7695979e-09 5.9045366e-09 -409.96778 0 Loop time of 0.821382 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 = -409.962543517 -409.967780155 -409.967780155 Force two-norm initial, final = 0.973352 1.32924e-11 Force max component initial, final = 0.924994 5.05972e-12 Final line search alpha, max atom move = 1 5.05972e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68666 | 0.68666 | 0.68666 | 0.0 | 83.60 Neigh | 0.043274 | 0.043274 | 0.043274 | 0.0 | 5.27 Comm | 0.023923 | 0.023923 | 0.023923 | 0.0 | 2.91 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.09 Other | | 0.06667 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 95 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086044 -410.05305 -410.05305 -320.82955 157.2178 -17.731257 -1101.9752 -410.05305 0 1086100 -410.05863 -410.05863 65.116244 6.3212428 92.929475 96.098013 -410.05863 0 1086200 -410.05876 -410.05876 0.72015522 0.36620472 0.1920028 1.6022582 -410.05876 0 1086300 -410.05876 -410.05876 0.19258237 0.76117309 -0.78212166 0.59869568 -410.05876 0 1086400 -410.05876 -410.05876 0.0064869773 0.17528334 0.81962219 -0.97544459 -410.05876 0 1086500 -410.05876 -410.05876 0.0010590313 -0.023744094 0.063843563 -0.036922375 -410.05876 0 1086546 -410.05876 -410.05876 -0.014858045 -0.064950131 0.0095507258 0.010825272 -410.05876 0 Loop time of 0.497789 on 1 procs for 502 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.053049825 -410.058763235 -410.058763235 Force two-norm initial, final = 0.997243 5.78517e-05 Force max component initial, final = 0.943853 5.56016e-05 Final line search alpha, max atom move = 1 5.56016e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40858 | 0.40858 | 0.40858 | 0.0 | 82.08 Neigh | 0.035144 | 0.035144 | 0.035144 | 0.0 | 7.06 Comm | 0.01469 | 0.01469 | 0.01469 | 0.0 | 2.95 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.08 Other | | 0.03888 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 77 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086546 -410.1463 -410.1463 -320.45814 133.57476 -14.768483 -1080.1807 -410.1463 0 1086600 -410.15189 -410.15189 6.2566429 -31.571268 5.0856599 45.255537 -410.15189 0 1086700 -410.15206 -410.15206 -0.92268535 -0.76048605 -2.1455007 0.13793065 -410.15206 0 1086800 -410.15206 -410.15206 -0.95060064 -1.3932797 -0.52292859 -0.93559363 -410.15206 0 1086900 -410.15207 -410.15207 -0.97695599 0.48619907 -1.7911656 -1.6259015 -410.15207 0 1087000 -410.15207 -410.15207 -0.74207996 -1.436325 -0.50225784 -0.2876571 -410.15207 0 1087100 -410.15207 -410.15207 0.031793357 -0.034458049 0.049555954 0.080282165 -410.15207 0 1087112 -410.15207 -410.15207 -0.021590819 -0.02806797 -0.031811285 -0.0048932001 -410.15207 0 Loop time of 0.563704 on 1 procs for 566 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.146303614 -410.152065649 -410.152065649 Force two-norm initial, final = 0.977832 5.83993e-05 Force max component initial, final = 0.924917 2.72316e-05 Final line search alpha, max atom move = 1 2.72316e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46683 | 0.46683 | 0.46683 | 0.0 | 82.82 Neigh | 0.035902 | 0.035902 | 0.035902 | 0.0 | 6.37 Comm | 0.016361 | 0.016361 | 0.016361 | 0.0 | 2.90 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.09 Other | | 0.044 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1087112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087112 -410.23659 -410.23659 -316.55011 76.544052 -14.147533 -1012.0469 -410.23659 0 1087200 -410.24179 -410.24179 62.645542 34.156406 77.353452 76.426768 -410.24179 0 1087300 -410.24185 -410.24185 2.3363548 3.6098255 -0.20025156 3.5994904 -410.24185 0 1087400 -410.24185 -410.24185 2.2609927 1.1350272 5.5249622 0.12298882 -410.24185 0 1087500 -410.24185 -410.24185 0.014739537 0.043651559 0.062169534 -0.061602483 -410.24185 0 1087600 -410.24185 -410.24185 -0.0033349308 -2.5280226e-06 -0.00095098939 -0.0090512749 -410.24185 0 1087700 -410.24185 -410.24185 0.00087354851 0.00072287828 0.00094676489 0.00095100236 -410.24185 0 1087800 -410.24185 -410.24185 -0.00010580949 -7.3120796e-05 -0.00012394655 -0.00012036113 -410.24185 0 1087900 -410.24185 -410.24185 -4.0485678e-08 -3.9771022e-08 -2.3436177e-08 -5.8249835e-08 -410.24185 0 1087914 -410.24185 -410.24185 4.0450778e-09 2.8708689e-08 4.4453089e-09 -2.1018765e-08 -410.24185 0 Loop time of 0.752351 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 = -410.236587754 -410.241851803 -410.241851803 Force two-norm initial, final = 0.91409 3.09988e-11 Force max component initial, final = 0.866334 2.45633e-11 Final line search alpha, max atom move = 1 2.45633e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64037 | 0.64037 | 0.64037 | 0.0 | 85.12 Neigh | 0.030133 | 0.030133 | 0.030133 | 0.0 | 4.01 Comm | 0.021079 | 0.021079 | 0.021079 | 0.0 | 2.80 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.09 Other | | 0.05996 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1087914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087914 -410.31718 -410.31718 -292.94449 6.0397109 -1.9307119 -882.94247 -410.31718 0 1088000 -410.32124 -410.32124 -10.657889 -16.751078 -0.2659906 -14.956597 -410.32124 0 1088100 -410.32129 -410.32129 0.63080715 0.75897374 1.1046573 0.028790419 -410.32129 0 1088200 -410.32129 -410.32129 0.77104286 1.1147813 -0.052933476 1.2512807 -410.32129 0 1088300 -410.32129 -410.32129 0.02585191 0.22110275 0.34162976 -0.48517678 -410.32129 0 1088400 -410.32129 -410.32129 0.00017178314 7.2690286e-05 0.00023397625 0.00020868289 -410.32129 0 1088500 -410.32129 -410.32129 7.0471246e-06 1.1885737e-05 7.4746008e-06 1.7810366e-06 -410.32129 0 1088558 -410.32129 -410.32129 1.4277956e-07 1.6616284e-07 2.5986831e-07 2.3075343e-09 -410.32129 0 Loop time of 0.707223 on 1 procs for 644 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.317180397 -410.321294341 -410.321294341 Force two-norm initial, final = 0.79639 2.91451e-10 Force max component initial, final = 0.755614 2.22335e-10 Final line search alpha, max atom move = 1 2.22335e-10 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58912 | 0.58912 | 0.58912 | 0.0 | 83.30 Neigh | 0.03771 | 0.03771 | 0.03771 | 0.0 | 5.33 Comm | 0.020651 | 0.020651 | 0.020651 | 0.0 | 2.92 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.09 Other | | 0.05902 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 1088558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088558 -410.38062 -410.38062 -238.27858 -66.009587 29.871153 -678.69732 -410.38062 0 1088600 -410.38299 -410.38299 -57.168683 -57.06065 -82.61438 -31.83102 -410.38299 0 1088700 -410.38309 -410.38309 -3.5963995 -5.1425395 -2.3429665 -3.3036925 -410.38309 0 1088800 -410.38309 -410.38309 -1.735798 -4.0635026 -0.43724153 -0.70664989 -410.38309 0 1088900 -410.38309 -410.38309 0.042278321 0.099610844 0.021983856 0.0052402643 -410.38309 0 1089000 -410.38309 -410.38309 6.3568051e-07 -3.0981344e-05 2.7056182e-05 5.8322043e-06 -410.38309 0 1089100 -410.38309 -410.38309 9.4367425e-09 -1.7863056e-08 6.9712218e-09 3.9202062e-08 -410.38309 0 1089158 -410.38309 -410.38309 1.7642372e-08 7.7838828e-09 3.937701e-08 5.7662231e-09 -410.38309 0 Loop time of 0.593867 on 1 procs for 600 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.380616308 -410.383093864 -410.383093864 Force two-norm initial, final = 0.616016 3.73064e-11 Force max component initial, final = 0.580682 3.3682e-11 Final line search alpha, max atom move = 1 3.3682e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50494 | 0.50494 | 0.50494 | 0.0 | 85.03 Neigh | 0.023418 | 0.023418 | 0.023418 | 0.0 | 3.94 Comm | 0.016772 | 0.016772 | 0.016772 | 0.0 | 2.82 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.09 Other | | 0.04808 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 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 : 1089158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089158 -410.42022 -410.42022 -153.52157 -135.44082 78.967497 -404.09138 -410.42022 0 1089200 -410.42109 -410.42109 -19.166171 -17.67302 -12.43419 -27.391301 -410.42109 0 1089300 -410.42113 -410.42113 -7.2274189 -9.3052611 -4.6236764 -7.7533192 -410.42113 0 1089400 -410.42114 -410.42114 -3.5662592 -1.3031275 -3.067833 -6.327817 -410.42114 0 1089500 -410.42114 -410.42114 -1.7489642 -2.7378324 0.27809523 -2.7871554 -410.42114 0 1089600 -410.42114 -410.42114 0.048563892 0.26391755 -0.15748418 0.039258304 -410.42114 0 1089700 -410.42114 -410.42114 -0.0011201358 -0.010416435 -0.0050044615 0.012060489 -410.42114 0 1089800 -410.42114 -410.42114 0.0026278617 0.0015510974 0.0040041352 0.0023283526 -410.42114 0 1089900 -410.42114 -410.42114 -3.3545356e-06 3.0665344e-05 -1.0304963e-05 -3.0423989e-05 -410.42114 0 1089958 -410.42114 -410.42114 1.9681972e-07 1.6847855e-07 3.0208331e-07 1.1989729e-07 -410.42114 0 Loop time of 0.741337 on 1 procs for 800 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 = -410.420221606 -410.421144937 -410.421144937 Force two-norm initial, final = 0.389968 3.1415e-10 Force max component initial, final = 0.345668 2.58352e-10 Final line search alpha, max atom move = 1 2.58352e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63271 | 0.63271 | 0.63271 | 0.0 | 85.35 Neigh | 0.029194 | 0.029194 | 0.029194 | 0.0 | 3.94 Comm | 0.020834 | 0.020834 | 0.020834 | 0.0 | 2.81 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.09 Other | | 0.05777 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19738 ave 19738 max 19738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19738 Ave neighs/atom = 170.155 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 : 1089958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089958 -410.43254 -410.43254 -53.685053 -199.11001 134.7275 -96.672647 -410.43254 0 1090000 -410.43264 -410.43264 -1.2798659 0.45547874 -0.39106041 -3.904016 -410.43264 0 1090100 -410.43265 -410.43265 -1.3692652 -2.4489566 -2.1089777 0.45013874 -410.43265 0 1090200 -410.43265 -410.43265 -0.97306724 -2.811542 0.044219488 -0.15187921 -410.43265 0 1090300 -410.43265 -410.43265 -0.28998812 -0.63929574 -0.063253758 -0.16741485 -410.43265 0 1090400 -410.43265 -410.43265 -0.19238709 -0.21225978 -0.21155906 -0.15334244 -410.43265 0 1090500 -410.43265 -410.43265 -0.012260607 0.0099923011 -0.013183417 -0.033590705 -410.43265 0 1090600 -410.43265 -410.43265 -0.0095420916 -0.015482086 0.0010084799 -0.014152669 -410.43265 0 1090700 -410.43265 -410.43265 -0.00022979952 -0.00077529194 0.00041248544 -0.00032659205 -410.43265 0 1090740 -410.43265 -410.43265 -1.0932554e-05 0.00035514954 0.00039273414 -0.00078068134 -410.43265 0 Loop time of 0.720944 on 1 procs for 782 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.432535145 -410.432647558 -410.432647558 Force two-norm initial, final = 0.225161 8.07742e-07 Force max component initial, final = 0.170302 6.67728e-07 Final line search alpha, max atom move = 1 6.67728e-07 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63314 | 0.63314 | 0.63314 | 0.0 | 87.82 Neigh | 0.0085466 | 0.0085466 | 0.0085466 | 0.0 | 1.19 Comm | 0.019372 | 0.019372 | 0.019372 | 0.0 | 2.69 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.09 Other | | 0.05907 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 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 : 1090740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090740 -410.41887 -410.41887 38.506804 -254.15143 183.59805 186.0738 -410.41887 0 1090800 -410.4191 -410.4191 -1.5660747 -0.97282744 11.580803 -15.306199 -410.4191 0 1090900 -410.4191 -410.4191 -0.39771145 -1.0183384 -0.37604314 0.20124722 -410.4191 0 1091000 -410.4191 -410.4191 -1.3836619 -1.5624055 -1.0133111 -1.5752692 -410.4191 0 1091100 -410.4191 -410.4191 0.0094157174 0.72524783 -0.37681586 -0.32018482 -410.4191 0 1091200 -410.4191 -410.4191 0.012293852 0.017069877 0.010351945 0.0094597343 -410.4191 0 1091300 -410.4191 -410.4191 3.2411803e-05 -7.0873447e-05 -7.1589989e-05 0.00023969884 -410.4191 0 1091400 -410.4191 -410.4191 4.1423954e-06 4.4868052e-06 9.5689633e-06 -1.6285823e-06 -410.4191 0 1091500 -410.4191 -410.4191 -5.547644e-09 -2.6786769e-07 -2.8588039e-07 5.3710515e-07 -410.4191 0 1091555 -410.4191 -410.4191 -1.0788227e-08 -4.1891357e-08 1.6581875e-08 -7.0551996e-09 -410.4191 0 Loop time of 0.760952 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 = -410.418872268 -410.419102004 -410.419102004 Force two-norm initial, final = 0.316872 4.1168e-11 Force max component initial, final = 0.217371 3.58381e-11 Final line search alpha, max atom move = 1 3.58381e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66774 | 0.66774 | 0.66774 | 0.0 | 87.75 Neigh | 0.0084765 | 0.0084765 | 0.0084765 | 0.0 | 1.11 Comm | 0.02052 | 0.02052 | 0.02052 | 0.0 | 2.70 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.09 Other | | 0.06335 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091555 -410.38455 -410.38455 106.07925 -297.00031 215.52101 399.71706 -410.38455 0 1091600 -410.38539 -410.38539 0.16077067 -5.0526218 0.34367812 5.1912557 -410.38539 0 1091700 -410.38542 -410.38542 0.32194678 0.13367487 -0.44589986 1.2780653 -410.38542 0 1091800 -410.38542 -410.38542 0.10974659 0.062120419 0.71785812 -0.45073877 -410.38542 0 1091900 -410.38542 -410.38542 0.066897912 -0.15595173 -0.033993496 0.39063896 -410.38542 0 1092000 -410.38542 -410.38542 3.1862514e-06 0.00046744382 -0.00039439969 -6.348538e-05 -410.38542 0 1092100 -410.38542 -410.38542 -1.1794377e-07 4.3598189e-06 7.2282148e-06 -1.1941865e-05 -410.38542 0 1092200 -410.38542 -410.38542 -2.3588201e-08 -2.2503431e-08 -2.4101601e-08 -2.415957e-08 -410.38542 0 1092300 -410.38542 -410.38542 -1.7348244e-09 3.1855189e-09 -2.5721934e-10 -8.1327728e-09 -410.38542 0 1092345 -410.38542 -410.38542 5.5370137e-10 -3.5320203e-11 8.5621882e-10 8.4020548e-10 -410.38542 0 Loop time of 0.729463 on 1 procs for 790 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.384553116 -410.385424418 -410.385424418 Force two-norm initial, final = 0.479255 2.11309e-12 Force max component initial, final = 0.341881 7.32267e-13 Final line search alpha, max atom move = 1 7.32267e-13 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63028 | 0.63028 | 0.63028 | 0.0 | 86.40 Neigh | 0.019607 | 0.019607 | 0.019607 | 0.0 | 2.69 Comm | 0.020105 | 0.020105 | 0.020105 | 0.0 | 2.76 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.09 Other | | 0.05866 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 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 : 1092345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092345 -410.33662 -410.33662 147.29269 -319.96398 226.89818 534.94386 -410.33662 0 1092400 -410.33811 -410.33811 15.281223 12.879728 13.933764 19.030178 -410.33811 0 1092500 -410.33813 -410.33813 -0.31703667 -0.31506008 -0.45730124 -0.17874868 -410.33813 0 1092600 -410.33813 -410.33813 -0.0079063431 0.19753845 0.029857062 -0.25111454 -410.33813 0 1092700 -410.33813 -410.33813 0.13246077 0.11936083 0.15538348 0.122638 -410.33813 0 1092800 -410.33813 -410.33813 0.0011786701 0.0020024157 0.001868809 -0.00033521439 -410.33813 0 1092892 -410.33813 -410.33813 0.00044842367 -7.5028501e-05 0.0010595401 0.00036075936 -410.33813 0 Loop time of 0.511291 on 1 procs for 547 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.33662367 -410.338133431 -410.338133431 Force two-norm initial, final = 0.590113 1.00004e-06 Force max component initial, final = 0.457576 9.06257e-07 Final line search alpha, max atom move = 1 9.06257e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43547 | 0.43547 | 0.43547 | 0.0 | 85.17 Neigh | 0.020303 | 0.020303 | 0.020303 | 0.0 | 3.97 Comm | 0.014627 | 0.014627 | 0.014627 | 0.0 | 2.86 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.09 Other | | 0.04033 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 1092892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092892 -410.28209 -410.28209 172.70789 -310.56126 221.43708 607.24786 -410.28209 0 1092900 -410.28356 -410.28356 279.04275 108.78812 413.18954 315.15057 -410.28356 0 1093000 -410.28395 -410.28395 -12.856979 -0.059339904 -16.131029 -22.380568 -410.28395 0 1093100 -410.28396 -410.28396 -1.7678005 0.68609278 -0.50791802 -5.4815763 -410.28396 0 1093200 -410.28396 -410.28396 -0.90163971 -0.61768265 -0.33216896 -1.7550675 -410.28396 0 1093300 -410.28396 -410.28396 -0.078139572 -0.093200771 -0.073470451 -0.067747495 -410.28396 0 1093400 -410.28396 -410.28396 -0.013688753 -0.020523122 -0.011671112 -0.0088720263 -410.28396 0 1093500 -410.28396 -410.28396 -0.00020626787 -0.00010945321 -4.3865949e-05 -0.00046548445 -410.28396 0 1093600 -410.28396 -410.28396 -1.260577e-07 1.5554911e-05 -9.7096705e-06 -6.2234132e-06 -410.28396 0 1093700 -410.28396 -410.28396 2.8076068e-08 9.5802669e-09 1.5360472e-08 5.9287464e-08 -410.28396 0 1093721 -410.28396 -410.28396 9.7093538e-09 5.1392922e-09 1.3387757e-08 1.0601012e-08 -410.28396 0 Loop time of 0.768274 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 = -410.282086978 -410.283958668 -410.283958668 Force two-norm initial, final = 0.640083 1.68174e-11 Force max component initial, final = 0.519478 1.14526e-11 Final line search alpha, max atom move = 1 1.14526e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65697 | 0.65697 | 0.65697 | 0.0 | 85.51 Neigh | 0.027506 | 0.027506 | 0.027506 | 0.0 | 3.58 Comm | 0.02154 | 0.02154 | 0.02154 | 0.0 | 2.80 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.09 Other | | 0.06143 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093721 -410.22718 -410.22718 192.47616 -257.71124 204.10277 631.03697 -410.22718 0 1093800 -410.22908 -410.22908 -3.4015374 -6.3367691 5.3040205 -9.1718635 -410.22908 0 1093900 -410.22909 -410.22909 3.8515752 5.5692205 5.211303 0.77420217 -410.22909 0 1094000 -410.22909 -410.22909 -0.59473227 -0.9014658 -0.94329192 0.060560896 -410.22909 0 1094100 -410.22909 -410.22909 0.017221678 0.079337161 0.00044663529 -0.028118761 -410.22909 0 1094200 -410.22909 -410.22909 0.0058869526 0.030345151 0.012283589 -0.024967883 -410.22909 0 1094300 -410.22909 -410.22909 0.0033669157 0.0082510784 -0.0027653839 0.0046150525 -410.22909 0 1094400 -410.22909 -410.22909 0.0017409403 0.0019651467 0.0012501878 0.0020074865 -410.22909 0 1094500 -410.22909 -410.22909 9.7976804e-08 9.5953019e-08 1.0763912e-07 9.0338271e-08 -410.22909 0 1094552 -410.22909 -410.22909 -5.7002369e-09 -6.3628449e-09 -6.3203937e-09 -4.4174721e-09 -410.22909 0 Loop time of 0.835204 on 1 procs for 831 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.227180269 -410.229093174 -410.229093174 Force two-norm initial, final = 0.636177 1.04558e-11 Force max component initial, final = 0.539896 5.44586e-12 Final line search alpha, max atom move = 1 5.44586e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70836 | 0.70836 | 0.70836 | 0.0 | 84.81 Neigh | 0.032054 | 0.032054 | 0.032054 | 0.0 | 3.84 Comm | 0.023785 | 0.023785 | 0.023785 | 0.0 | 2.85 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.09 Other | | 0.07008 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094552 -410.17693 -410.17693 208.01573 -165.00135 178.24663 610.80191 -410.17693 0 1094600 -410.17857 -410.17857 25.098188 12.631866 -17.976595 80.639292 -410.17857 0 1094700 -410.17862 -410.17862 2.4068421 4.8932893 -1.6847017 4.0119387 -410.17862 0 1094800 -410.17862 -410.17862 0.93304311 1.5627338 0.79292487 0.4434707 -410.17862 0 1094900 -410.17862 -410.17862 1.5522626 2.6183324 1.6338366 0.40461866 -410.17862 0 1095000 -410.17862 -410.17862 -0.042715364 -0.025577959 -0.056779947 -0.045788185 -410.17862 0 1095100 -410.17862 -410.17862 1.3156138e-05 -0.00036104063 -0.00043196337 0.00083247242 -410.17862 0 1095200 -410.17862 -410.17862 0.00010548677 6.2503529e-05 0.00014378983 0.00011016695 -410.17862 0 1095300 -410.17862 -410.17862 -1.9482316e-06 -2.6780909e-06 -2.9638968e-06 -2.0270709e-07 -410.17862 0 1095400 -410.17862 -410.17862 1.7711366e-09 -6.1932622e-09 -4.6720734e-09 1.6178745e-08 -410.17862 0 1095500 -410.17862 -410.17862 6.6512485e-09 1.0131067e-08 1.5046651e-09 8.3180132e-09 -410.17862 0 1095529 -410.17862 -410.17862 1.3620715e-09 -3.8714263e-09 7.8078936e-09 1.4974734e-10 -410.17862 0 Loop time of 0.94602 on 1 procs for 977 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.176932707 -410.178619596 -410.178619596 Force two-norm initial, final = 0.58822 7.56033e-12 Force max component initial, final = 0.522659 6.68183e-12 Final line search alpha, max atom move = 1 6.68183e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80846 | 0.80846 | 0.80846 | 0.0 | 85.46 Neigh | 0.031523 | 0.031523 | 0.031523 | 0.0 | 3.33 Comm | 0.02682 | 0.02682 | 0.02682 | 0.0 | 2.84 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.09 Other | | 0.07819 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4225 ave 4225 max 4225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 1095529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095529 -410.13496 -410.13496 210.74327 -61.122843 146.57464 546.77801 -410.13496 0 1095600 -410.13623 -410.13623 -9.7462487 -57.296588 1.9025005 26.155342 -410.13623 0 1095700 -410.13624 -410.13624 0.21389741 0.68343305 -0.30832643 0.26658561 -410.13624 0 1095800 -410.13624 -410.13624 0.1272362 0.33166658 -0.093269728 0.14331174 -410.13624 0 1095900 -410.13624 -410.13624 0.01733074 0.022434488 0.0021022394 0.027455494 -410.13624 0 1096000 -410.13624 -410.13624 7.483644e-05 9.2321833e-05 0.00010274412 2.9443371e-05 -410.13624 0 1096100 -410.13624 -410.13624 2.8907971e-06 4.4966836e-06 1.1508676e-07 4.060621e-06 -410.13624 0 1096200 -410.13624 -410.13624 1.7099076e-09 1.2725833e-09 -3.5463443e-09 7.4034838e-09 -410.13624 0 1096244 -410.13624 -410.13624 -7.3887813e-10 -2.9773487e-09 -3.0058269e-09 3.7665412e-09 -410.13624 0 Loop time of 0.665652 on 1 procs for 715 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 = -410.134962653 -410.136241059 -410.136241059 Force two-norm initial, final = 0.509225 5.57327e-12 Force max component initial, final = 0.467948 3.22334e-12 Final line search alpha, max atom move = 1 3.22334e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57314 | 0.57314 | 0.57314 | 0.0 | 86.10 Neigh | 0.018524 | 0.018524 | 0.018524 | 0.0 | 2.78 Comm | 0.018654 | 0.018654 | 0.018654 | 0.0 | 2.80 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.09 Other | | 0.05458 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 1096244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096244 -410.10351 -410.10351 190.03964 16.661787 110.61708 442.84004 -410.10351 0 1096300 -410.10429 -410.10429 -0.61747163 -2.1622818 0.63340772 -0.32354086 -410.10429 0 1096400 -410.1043 -410.1043 -0.050673945 -0.23041681 0.058829476 0.019565494 -410.1043 0 1096500 -410.1043 -410.1043 -0.0049328827 -0.070686964 0.014342828 0.041545488 -410.1043 0 1096600 -410.1043 -410.1043 -6.6904943e-05 -7.5526827e-05 -7.0258155e-05 -5.4929848e-05 -410.1043 0 1096700 -410.1043 -410.1043 -2.826414e-07 -1.3195289e-07 -4.1925134e-07 -2.9671998e-07 -410.1043 0 1096788 -410.1043 -410.1043 -7.2628484e-09 3.7142598e-09 5.1081857e-08 -7.6584662e-08 -410.1043 0 Loop time of 0.511917 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 = -410.103510962 -410.104303659 -410.104303659 Force two-norm initial, final = 0.407252 7.97385e-11 Force max component initial, final = 0.379056 6.55526e-11 Final line search alpha, max atom move = 1 6.55526e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43846 | 0.43846 | 0.43846 | 0.0 | 85.65 Neigh | 0.016405 | 0.016405 | 0.016405 | 0.0 | 3.20 Comm | 0.014588 | 0.014588 | 0.014588 | 0.0 | 2.85 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.09 Other | | 0.0419 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 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 : 1096788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096788 -410.08368 -410.08368 139.88939 41.506717 70.013877 308.14759 -410.08368 0 1096800 -410.08396 -410.08396 -7.9400859 11.843394 4.6205076 -40.284159 -410.08396 0 1096900 -410.08402 -410.08402 0.57048344 1.7928112 2.9010873 -2.9824482 -410.08402 0 1097000 -410.08403 -410.08403 0.93410653 1.9974343 0.49889364 0.30599162 -410.08403 0 1097100 -410.08403 -410.08403 0.039228074 0.049329414 0.098990096 -0.030635287 -410.08403 0 1097200 -410.08403 -410.08403 0.003274749 0.022366687 -0.013090274 0.00054783409 -410.08403 0 1097300 -410.08403 -410.08403 6.6651688e-06 2.9554324e-05 7.0886287e-05 -8.0445104e-05 -410.08403 0 1097400 -410.08403 -410.08403 3.7446018e-07 2.3635103e-07 3.9753713e-07 4.8949238e-07 -410.08403 0 1097500 -410.08403 -410.08403 1.9100807e-08 1.1987872e-08 2.9030919e-08 1.6283629e-08 -410.08403 0 1097504 -410.08403 -410.08403 6.4912352e-10 1.5282131e-09 3.6243204e-09 -3.2051629e-09 -410.08403 0 Loop time of 0.689748 on 1 procs for 716 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 = -410.083675363 -410.084025243 -410.084025243 Force two-norm initial, final = 0.282398 5.0773e-12 Force max component initial, final = 0.263803 3.10314e-12 Final line search alpha, max atom move = 1 3.10314e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59989 | 0.59989 | 0.59989 | 0.0 | 86.97 Neigh | 0.010962 | 0.010962 | 0.010962 | 0.0 | 1.59 Comm | 0.019161 | 0.019161 | 0.019161 | 0.0 | 2.78 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.09 Other | | 0.05893 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097504 -410.07576 -410.07576 72.092274 30.783433 27.091176 158.40221 -410.07576 0 1097600 -410.07584 -410.07584 1.0226053 0.92806937 1.3643779 0.77536859 -410.07584 0 1097700 -410.07584 -410.07584 0.98377204 -0.14229674 1.7239799 1.369633 -410.07584 0 1097800 -410.07584 -410.07584 0.82052113 -0.18174046 1.5361063 1.1071976 -410.07584 0 1097900 -410.07584 -410.07584 -0.0095267228 0.061637679 -0.0023147938 -0.087903054 -410.07584 0 1097960 -410.07584 -410.07584 -0.031657549 -0.03758212 -0.023728672 -0.033661855 -410.07584 0 Loop time of 0.598605 on 1 procs for 456 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.075764946 -410.075838143 -410.075838143 Force two-norm initial, final = 0.14317 5.31699e-05 Force max component initial, final = 0.135622 3.21787e-05 Final line search alpha, max atom move = 1 3.21787e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53105 | 0.53105 | 0.53105 | 0.0 | 88.72 Neigh | 0.010756 | 0.010756 | 0.010756 | 0.0 | 1.80 Comm | 0.0137 | 0.0137 | 0.0137 | 0.0 | 2.29 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.08 Other | | 0.04257 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1097960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097960 -410.07965 -410.07965 -0.020057207 10.485427 -14.938066 4.3924673 -410.07965 0 1098000 -410.07968 -410.07968 0.19960487 -0.11298593 0.39186764 0.31993292 -410.07968 0 1098100 -410.07968 -410.07968 -0.090019833 1.1369479 -1.2557064 -0.151301 -410.07968 0 1098200 -410.07968 -410.07968 -0.0043873364 -0.15163481 -0.018195154 0.15666796 -410.07968 0 1098300 -410.07968 -410.07968 0.00038187896 -0.0012649319 0.0044559244 -0.0020453557 -410.07968 0 1098400 -410.07968 -410.07968 -5.2807548e-05 0.00070528252 0.00080444845 -0.0016681536 -410.07968 0 1098500 -410.07968 -410.07968 -3.4536335e-08 -2.117618e-06 1.4684106e-06 5.4559844e-07 -410.07968 0 1098552 -410.07968 -410.07968 4.9437868e-10 2.9508259e-09 2.3641276e-09 -3.8318174e-09 -410.07968 0 Loop time of 0.567933 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 = -410.079654349 -410.079679409 -410.079679409 Force two-norm initial, final = 0.0292354 2.37834e-11 Force max component initial, final = 0.0127904 7.01024e-12 Final line search alpha, max atom move = 1 7.01024e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49962 | 0.49962 | 0.49962 | 0.0 | 87.97 Neigh | 0.002399 | 0.002399 | 0.002399 | 0.0 | 0.42 Comm | 0.015428 | 0.015428 | 0.015428 | 0.0 | 2.72 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.10 Other | | 0.04982 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4246 ave 4246 max 4246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098552 -410.09496 -410.09496 -70.481197 -7.2586656 -54.560053 -149.62487 -410.09496 0 1098600 -410.09517 -410.09517 2.5047412 -0.2556791 -0.19255335 7.9624561 -410.09517 0 1098700 -410.09517 -410.09517 1.8956379 4.0054428 1.949234 -0.26776319 -410.09517 0 1098800 -410.09517 -410.09517 0.85965311 1.5288991 2.0914653 -1.0414051 -410.09517 0 1098900 -410.09517 -410.09517 0.54568567 0.97836619 0.803183 -0.14449218 -410.09517 0 1099000 -410.09517 -410.09517 0.0086110486 -0.044591193 0.18142533 -0.11100099 -410.09517 0 1099100 -410.09517 -410.09517 -0.00089969613 -0.0011371935 -0.00077025208 -0.00079164283 -410.09517 0 1099116 -410.09517 -410.09517 0.00027498465 0.00029004282 0.00025764306 0.00027726806 -410.09517 0 Loop time of 0.56264 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 = -410.09496274 -410.0951742 -410.0951742 Force two-norm initial, final = 0.151279 4.44531e-07 Force max component initial, final = 0.128113 2.48329e-07 Final line search alpha, max atom move = 1 2.48329e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48839 | 0.48839 | 0.48839 | 0.0 | 86.80 Neigh | 0.0083897 | 0.0083897 | 0.0083897 | 0.0 | 1.49 Comm | 0.015895 | 0.015895 | 0.015895 | 0.0 | 2.83 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.10 Other | | 0.0493 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 1099116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099116 -410.12106 -410.12106 -125.64578 7.5363811 -89.872852 -294.60087 -410.12106 0 1099200 -410.12164 -410.12164 12.266689 8.9705485 31.750829 -3.9213098 -410.12164 0 1099300 -410.12165 -410.12165 -0.47017352 -1.542814 -0.43795844 0.57025192 -410.12165 0 1099400 -410.12165 -410.12165 -0.1905448 -1.2669043 1.2656566 -0.57038668 -410.12165 0 1099500 -410.12165 -410.12165 -0.035456206 0.31784323 -0.28571599 -0.13849586 -410.12165 0 1099600 -410.12165 -410.12165 -7.0373399e-05 -0.0036570182 0.00079973885 0.0026461592 -410.12165 0 1099700 -410.12165 -410.12165 -4.816174e-07 1.1745908e-06 3.1866592e-06 -5.8061021e-06 -410.12165 0 1099800 -410.12165 -410.12165 -2.6286893e-06 -2.5935341e-06 -3.1538065e-06 -2.1387272e-06 -410.12165 0 1099811 -410.12165 -410.12165 7.4842708e-08 9.4392712e-08 1.2375435e-07 6.381066e-09 -410.12165 0 Loop time of 0.70474 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 = -410.121062841 -410.121649132 -410.121649132 Force two-norm initial, final = 0.283238 2.25421e-10 Force max component initial, final = 0.252231 1.05945e-10 Final line search alpha, max atom move = 1 1.05945e-10 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59221 | 0.59221 | 0.59221 | 0.0 | 84.03 Neigh | 0.030863 | 0.030863 | 0.030863 | 0.0 | 4.38 Comm | 0.02081 | 0.02081 | 0.02081 | 0.0 | 2.95 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.09 Other | | 0.06012 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099811 -410.15695 -410.15695 -157.20673 67.692406 -120.43266 -418.87993 -410.15695 0 1099900 -410.15799 -410.15799 1.8801768 -7.9463505 3.7655574 9.8213236 -410.15799 0 1100000 -410.158 -410.158 -0.017018219 -0.63981661 -0.33199434 0.9207563 -410.158 0 1100100 -410.158 -410.158 -0.053359643 0.058631716 0.032111159 -0.2508218 -410.158 0 1100200 -410.158 -410.158 0.00023742378 0.0004987236 -7.2256806e-05 0.00028580454 -410.158 0 1100300 -410.158 -410.158 -9.8329689e-07 4.9360395e-06 -1.945854e-06 -5.9400762e-06 -410.158 0 1100360 -410.158 -410.158 -1.08231e-08 -3.4555512e-09 -2.8908224e-09 -2.6122927e-08 -410.158 0 Loop time of 0.593095 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 = -410.156946147 -410.157999726 -410.157999726 Force two-norm initial, final = 0.40056 3.11132e-11 Force max component initial, final = 0.358597 2.23645e-11 Final line search alpha, max atom move = 1 2.23645e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49603 | 0.49603 | 0.49603 | 0.0 | 83.63 Neigh | 0.02797 | 0.02797 | 0.02797 | 0.0 | 4.72 Comm | 0.017399 | 0.017399 | 0.017399 | 0.0 | 2.93 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.10 Other | | 0.05102 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1100360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100360 -410.20089 -410.20089 -172.01336 146.33654 -148.07534 -514.30128 -410.20089 0 1100400 -410.20232 -410.20232 -10.284561 -3.3234439 -8.0249904 -19.505247 -410.20232 0 1100500 -410.2024 -410.2024 1.2260461 0.80484761 -0.93017433 3.8034652 -410.2024 0 1100600 -410.2024 -410.2024 -0.14381615 0.15758898 -0.24157553 -0.34746189 -410.2024 0 1100700 -410.2024 -410.2024 0.023541891 0.028003006 0.027438808 0.015183859 -410.2024 0 1100800 -410.2024 -410.2024 1.1111713e-07 2.8435352e-05 1.454115e-05 -4.264315e-05 -410.2024 0 1100900 -410.2024 -410.2024 -3.9978758e-08 -1.2417595e-07 -9.7952857e-08 1.0219253e-07 -410.2024 0 1100934 -410.2024 -410.2024 4.943042e-09 -6.6588202e-09 1.157978e-08 9.9081668e-09 -410.2024 0 Loop time of 0.580398 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 = -410.200888257 -410.202396249 -410.202396249 Force two-norm initial, final = 0.499786 1.46986e-11 Force max component initial, final = 0.440227 9.91092e-12 Final line search alpha, max atom move = 1 9.91092e-12 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48191 | 0.48191 | 0.48191 | 0.0 | 83.03 Neigh | 0.032483 | 0.032483 | 0.032483 | 0.0 | 5.60 Comm | 0.017202 | 0.017202 | 0.017202 | 0.0 | 2.96 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.09 Other | | 0.04815 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1100934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100934 -410.25012 -410.25012 -177.08879 214.1818 -173.03802 -572.41013 -410.25012 0 1101000 -410.25191 -410.25191 47.829326 68.325622 46.92 28.242357 -410.25191 0 1101100 -410.25194 -410.25194 2.1760031 4.3496914 1.1771953 1.0011225 -410.25194 0 1101200 -410.25194 -410.25194 -0.89576608 -1.8946093 -0.24171841 -0.55097051 -410.25194 0 1101300 -410.25194 -410.25194 0.047264638 -0.068607588 0.14228113 0.068120375 -410.25194 0 1101400 -410.25194 -410.25194 0.00037807594 0.00054815359 0.000307762 0.00027831223 -410.25194 0 1101500 -410.25194 -410.25194 2.91108e-07 -4.3498026e-06 4.710287e-06 5.1283957e-07 -410.25194 0 1101528 -410.25194 -410.25194 1.20029e-08 1.6195655e-07 -1.8354472e-07 5.7596876e-08 -410.25194 0 Loop time of 0.569818 on 1 procs for 594 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.250117226 -410.251943983 -410.251943983 Force two-norm initial, final = 0.568859 3.42806e-10 Force max component initial, final = 0.489892 1.57072e-10 Final line search alpha, max atom move = 1 1.57072e-10 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47539 | 0.47539 | 0.47539 | 0.0 | 83.43 Neigh | 0.030098 | 0.030098 | 0.030098 | 0.0 | 5.28 Comm | 0.016712 | 0.016712 | 0.016712 | 0.0 | 2.93 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.09 Other | | 0.04701 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1101528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101528 -410.30046 -410.30046 -173.04846 255.27083 -193.40504 -581.01117 -410.30046 0 1101600 -410.30231 -410.30231 -8.0128088 -22.315471 -3.4229423 1.6999871 -410.30231 0 1101700 -410.30232 -410.30232 -0.36216621 0.035101444 -0.73967124 -0.38192885 -410.30232 0 1101800 -410.30232 -410.30232 -0.5194823 -0.003537369 -0.84456179 -0.71034775 -410.30232 0 1101900 -410.30232 -410.30232 -0.0056638023 0.0031748527 -0.011806739 -0.0083595211 -410.30232 0 1102000 -410.30232 -410.30232 -5.3748594e-05 -0.00013327403 -9.1499592e-05 6.3527842e-05 -410.30232 0 1102076 -410.30232 -410.30232 -7.1863741e-06 -1.0327352e-05 -1.1811561e-05 5.7979127e-07 -410.30232 0 Loop time of 0.53342 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 = -410.300458796 -410.302322599 -410.302322599 Force two-norm initial, final = 0.591524 1.34685e-08 Force max component initial, final = 0.497173 1.01067e-08 Final line search alpha, max atom move = 1 1.01067e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4501 | 0.4501 | 0.4501 | 0.0 | 84.38 Neigh | 0.021739 | 0.021739 | 0.021739 | 0.0 | 4.08 Comm | 0.015679 | 0.015679 | 0.015679 | 0.0 | 2.94 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.10 Other | | 0.04526 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1102076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102076 -410.34615 -410.34615 -150.02737 275.1598 -205.00996 -520.23196 -410.34615 0 1102100 -410.34753 -410.34753 12.96634 14.442675 11.332753 13.123592 -410.34753 0 1102200 -410.34764 -410.34764 -4.8200343 -5.480879 -3.4004966 -5.5787274 -410.34764 0 1102300 -410.34765 -410.34765 -0.18888646 -0.65161523 0.12431575 -0.039359884 -410.34765 0 1102400 -410.34765 -410.34765 -0.27296632 -0.061378746 -0.50881334 -0.24870689 -410.34765 0 1102500 -410.34765 -410.34765 -0.017470224 -0.027149683 -0.016660999 -0.00859999 -410.34765 0 1102600 -410.34765 -410.34765 -0.00058507138 -0.0012183617 0.00043103331 -0.00096788573 -410.34765 0 1102700 -410.34765 -410.34765 -5.7848223e-05 -5.2540076e-05 -8.0753958e-05 -4.0250636e-05 -410.34765 0 1102800 -410.34765 -410.34765 4.4417575e-07 5.1367133e-07 1.4394225e-07 6.7491368e-07 -410.34765 0 1102874 -410.34765 -410.34765 -1.8405576e-09 -7.4962734e-10 -4.5869809e-09 -1.8506468e-10 -410.34765 0 Loop time of 0.775903 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 = -410.346150922 -410.347646775 -410.347646775 Force two-norm initial, final = 0.552995 5.8291e-12 Force max component initial, final = 0.445095 3.92448e-12 Final line search alpha, max atom move = 1 3.92448e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66082 | 0.66082 | 0.66082 | 0.0 | 85.17 Neigh | 0.026083 | 0.026083 | 0.026083 | 0.0 | 3.36 Comm | 0.022296 | 0.022296 | 0.022296 | 0.0 | 2.87 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.09 Other | | 0.06582 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 1102874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102874 -410.38006 -410.38006 -98.812613 278.20158 -201.50273 -373.13669 -410.38006 0 1102900 -410.38077 -410.38077 12.517656 4.5092176 52.390296 -19.346544 -410.38077 0 1103000 -410.38085 -410.38085 -8.1317999 -12.076464 -7.6777393 -4.6411963 -410.38085 0 1103100 -410.38085 -410.38085 -0.50593326 0.22422593 0.88815398 -2.6301797 -410.38085 0 1103200 -410.38085 -410.38085 0.79935444 0.99608299 1.1516839 0.25029643 -410.38085 0 1103300 -410.38085 -410.38085 -0.095679733 -0.21928215 -0.070314964 0.0025579138 -410.38085 0 1103400 -410.38085 -410.38085 -0.10022339 -0.15394019 -0.060236085 -0.086493891 -410.38085 0 1103500 -410.38085 -410.38085 -0.018160198 -0.0037000385 -0.058840288 0.0080597327 -410.38085 0 1103600 -410.38085 -410.38085 -0.036513603 -0.03467601 -0.038719034 -0.036145764 -410.38085 0 1103632 -410.38085 -410.38085 0.00034538787 0.0029912716 0.0035532908 -0.0055083987 -410.38085 0 Loop time of 0.760663 on 1 procs for 758 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 = -410.380057518 -410.380853363 -410.380853363 Force two-norm initial, final = 0.446394 1.31074e-05 Force max component initial, final = 0.319201 4.71274e-06 Final line search alpha, max atom move = 1 4.71274e-06 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65399 | 0.65399 | 0.65399 | 0.0 | 85.98 Neigh | 0.020863 | 0.020863 | 0.020863 | 0.0 | 2.74 Comm | 0.021303 | 0.021303 | 0.021303 | 0.0 | 2.80 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.09 Other | | 0.06367 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1103632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103632 -410.3947 -410.3947 -18.938107 262.14301 -178.66195 -140.29538 -410.3947 0 1103700 -410.39486 -410.39486 -0.88625286 -6.2993175 -1.3295494 4.9701083 -410.39486 0 1103800 -410.39486 -410.39486 -2.8133314 -5.500782 -4.1494612 1.210249 -410.39486 0 1103900 -410.39486 -410.39486 -0.8072279 -0.99002012 0.13477405 -1.5664376 -410.39486 0 1104000 -410.39486 -410.39486 -0.086921073 0.10810605 0.91151868 -1.2803879 -410.39486 0 1104100 -410.39486 -410.39486 0.020276395 0.02518496 0.014403418 0.021240808 -410.39486 0 1104124 -410.39486 -410.39486 0.032672286 0.045898294 0.021124494 0.030994072 -410.39486 0 Loop time of 0.450913 on 1 procs for 492 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.39469662 -410.39486453 -410.39486453 Force two-norm initial, final = 0.299878 5.08005e-05 Force max component initial, final = 0.224231 3.92507e-05 Final line search alpha, max atom move = 1 3.92507e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38704 | 0.38704 | 0.38704 | 0.0 | 85.84 Neigh | 0.013029 | 0.013029 | 0.013029 | 0.0 | 2.89 Comm | 0.012622 | 0.012622 | 0.012622 | 0.0 | 2.80 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.09 Other | | 0.03773 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1104124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104124 -410.38441 -410.38441 78.369938 221.82362 -139.94873 153.23492 -410.38441 0 1104200 -410.38459 -410.38459 0.025987238 -0.85633488 2.4241964 -1.4898998 -410.38459 0 1104300 -410.38459 -410.38459 -0.76497567 1.0969126 -0.83369592 -2.5581437 -410.38459 0 1104400 -410.38459 -410.38459 -0.012448945 0.027132432 -0.0060290758 -0.058450192 -410.38459 0 1104500 -410.38459 -410.38459 -2.2207507e-05 0.0012793461 0.0011261584 -0.002472127 -410.38459 0 1104600 -410.38459 -410.38459 5.5804337e-08 -4.104687e-06 7.0877906e-06 -2.8156906e-06 -410.38459 0 1104667 -410.38459 -410.38459 -3.2570677e-09 1.070272e-09 -1.4977991e-08 4.1365163e-09 -410.38459 0 Loop time of 0.496068 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 = -410.384406943 -410.384594978 -410.384594978 Force two-norm initial, final = 0.265116 2.30218e-11 Force max component initial, final = 0.189739 1.28142e-11 Final line search alpha, max atom move = 1 1.28142e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43362 | 0.43362 | 0.43362 | 0.0 | 87.41 Neigh | 0.0051246 | 0.0051246 | 0.0051246 | 0.0 | 1.03 Comm | 0.013722 | 0.013722 | 0.013722 | 0.0 | 2.77 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.10 Other | | 0.04304 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104667 -410.34763 -410.34763 175.80508 157.19366 -93.607224 463.82882 -410.34763 0 1104700 -410.34872 -410.34872 10.504447 29.567759 16.428511 -14.48293 -410.34872 0 1104800 -410.34878 -410.34878 0.89865616 -0.87813256 2.8217252 0.75237588 -410.34878 0 1104900 -410.34878 -410.34878 0.13644584 2.05333 -0.20722961 -1.4367628 -410.34878 0 1105000 -410.34878 -410.34878 -0.10766137 -0.78872901 -0.24985479 0.71559968 -410.34878 0 1105100 -410.34879 -410.34879 -0.05834649 -0.079275467 0.15282064 -0.24858465 -410.34879 0 1105200 -410.34879 -410.34879 -0.001969444 0.0033207475 -0.0027020648 -0.0065270146 -410.34879 0 1105300 -410.34879 -410.34879 -0.0024627196 6.5880301e-05 -0.0027115955 -0.0047424434 -410.34879 0 1105400 -410.34879 -410.34879 -2.9686324e-05 1.0961941e-05 -7.2881223e-05 -2.7139689e-05 -410.34879 0 1105500 -410.34879 -410.34879 2.9402122e-08 2.6731447e-08 2.0078264e-08 4.1396655e-08 -410.34879 0 1105561 -410.34879 -410.34879 -1.2693445e-08 -1.2712366e-08 -6.6250633e-09 -1.8742907e-08 -410.34879 0 Loop time of 0.842381 on 1 procs for 894 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 = -410.34763049 -410.348785101 -410.348785101 Force two-norm initial, final = 0.44852 2.11779e-11 Force max component initial, final = 0.396765 1.60317e-11 Final line search alpha, max atom move = 1 1.60317e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72669 | 0.72669 | 0.72669 | 0.0 | 86.27 Neigh | 0.018594 | 0.018594 | 0.018594 | 0.0 | 2.21 Comm | 0.023736 | 0.023736 | 0.023736 | 0.0 | 2.82 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.09 Other | | 0.07241 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 1105561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105561 -410.28762 -410.28762 255.88088 75.019433 -49.532834 742.15605 -410.28762 0 1105600 -410.2903 -410.2903 -8.640746 -7.2758777 10.091584 -28.737945 -410.2903 0 1105700 -410.29039 -410.29039 0.41015555 -0.97504677 2.0689825 0.13653093 -410.29039 0 1105800 -410.29039 -410.29039 1.7142874 0.89249094 0.62866229 3.6217089 -410.29039 0 1105900 -410.2904 -410.2904 0.82023891 1.585577 0.26553234 0.60960735 -410.2904 0 1106000 -410.2904 -410.2904 -0.19912903 -0.26040943 -0.18551978 -0.15145787 -410.2904 0 1106100 -410.2904 -410.2904 -2.9283885e-05 0.00012549824 -0.00048349128 0.00027014139 -410.2904 0 1106200 -410.2904 -410.2904 0.00013141592 0.00022578711 5.1484751e-05 0.0001169759 -410.2904 0 1106300 -410.2904 -410.2904 2.7281378e-07 3.0216957e-07 3.3500419e-07 1.8126759e-07 -410.2904 0 1106351 -410.2904 -410.2904 -5.2847213e-09 4.1633397e-08 -5.3626505e-08 -3.8610555e-09 -410.2904 0 Loop time of 0.832511 on 1 procs for 790 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 = -410.287615483 -410.29039554 -410.29039554 Force two-norm initial, final = 0.67609 5.84926e-11 Force max component initial, final = 0.634936 4.58907e-11 Final line search alpha, max atom move = 1 4.58907e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70485 | 0.70485 | 0.70485 | 0.0 | 84.67 Neigh | 0.029742 | 0.029742 | 0.029742 | 0.0 | 3.57 Comm | 0.023139 | 0.023139 | 0.023139 | 0.0 | 2.78 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.09 Other | | 0.0739 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1106351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106351 -410.21089 -410.21089 305.22543 -16.004797 -16.758672 948.43976 -410.21089 0 1106400 -410.21518 -410.21518 1.3782034 3.408107 -8.6273593 9.3538627 -410.21518 0 1106500 -410.21527 -410.21527 -0.2386351 -0.68773274 0.069992716 -0.098165277 -410.21527 0 1106600 -410.21527 -410.21527 -0.29282509 -0.88817146 0.14125721 -0.13156101 -410.21527 0 1106685 -410.21527 -410.21527 0.0094230217 0.013653544 0.005075733 0.0095397884 -410.21527 0 Loop time of 0.382785 on 1 procs for 334 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 = -410.210887072 -410.215270862 -410.215270862 Force two-norm initial, final = 0.858626 1.49465e-05 Force max component initial, final = 0.811576 1.16879e-05 Final line search alpha, max atom move = 1 1.16879e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31331 | 0.31331 | 0.31331 | 0.0 | 81.85 Neigh | 0.024461 | 0.024461 | 0.024461 | 0.0 | 6.39 Comm | 0.011553 | 0.011553 | 0.011553 | 0.0 | 3.02 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.10 Other | | 0.03301 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 1106685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106685 -410.12467 -410.12467 321.34816 -105.89971 -0.30446815 1070.2486 -410.12467 0 1106700 -410.12947 -410.12947 -13.847192 -58.498368 43.107273 -26.150482 -410.12947 0 1106800 -410.13008 -410.13008 0.33256288 1.506637 2.1670624 -2.6760107 -410.13008 0 1106900 -410.13009 -410.13009 0.6278433 -0.10460346 1.5489929 0.43914042 -410.13009 0 1107000 -410.13009 -410.13009 0.10821006 0.030160252 0.27390308 0.020566839 -410.13009 0 1107100 -410.13009 -410.13009 -0.012720015 -0.0046469135 0.004080355 -0.037593486 -410.13009 0 1107170 -410.13009 -410.13009 -0.0018274121 -0.0016981488 -0.00046792752 -0.0033161599 -410.13009 0 Loop time of 0.567781 on 1 procs for 485 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.124670315 -410.130092009 -410.130092009 Force two-norm initial, final = 0.972791 4.4672e-06 Force max component initial, final = 0.91602 2.83771e-06 Final line search alpha, max atom move = 1 2.83771e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46432 | 0.46432 | 0.46432 | 0.0 | 81.78 Neigh | 0.035841 | 0.035841 | 0.035841 | 0.0 | 6.31 Comm | 0.017244 | 0.017244 | 0.017244 | 0.0 | 3.04 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.09 Other | | 0.04974 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107170 -410.03527 -410.03527 317.70012 -176.03145 4.4307125 1124.7011 -410.03527 0 1107200 -410.04077 -410.04077 -50.504055 -17.237015 -105.96127 -28.313882 -410.04077 0 1107300 -410.04105 -410.04105 -3.1461793 -9.0706959 -0.69355462 0.32571279 -410.04105 0 1107400 -410.04106 -410.04106 -1.1695972 -1.1024149 -0.95655233 -1.4498244 -410.04106 0 1107500 -410.04106 -410.04106 -0.5064566 -0.055006111 -1.2285884 -0.23577531 -410.04106 0 1107600 -410.04106 -410.04106 -0.043592878 -0.044847743 -0.054826958 -0.031103934 -410.04106 0 1107700 -410.04106 -410.04106 -0.0014955513 -0.0010713896 -0.0011949681 -0.0022202963 -410.04106 0 1107800 -410.04106 -410.04106 -0.00036733611 -0.00087540982 0.00053518121 -0.00076177974 -410.04106 0 1107900 -410.04106 -410.04106 1.3552389e-05 2.180484e-05 1.7534877e-05 1.3174489e-06 -410.04106 0 1108000 -410.04106 -410.04106 1.9993185e-08 8.8690964e-10 2.2728709e-08 3.6363936e-08 -410.04106 0 1108008 -410.04106 -410.04106 2.1121001e-09 3.5845224e-09 4.5093141e-09 -1.7575361e-09 -410.04106 0 Loop time of 0.883224 on 1 procs for 838 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.035265637 -410.041055478 -410.041055478 Force two-norm initial, final = 1.02781 7.35524e-12 Force max component initial, final = 0.962865 3.86131e-12 Final line search alpha, max atom move = 1 3.86131e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74485 | 0.74485 | 0.74485 | 0.0 | 84.33 Neigh | 0.032835 | 0.032835 | 0.032835 | 0.0 | 3.72 Comm | 0.026419 | 0.026419 | 0.026419 | 0.0 | 2.99 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.10 Other | | 0.07811 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 65 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 : 1108008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108008 -409.948 -409.948 312.2322 -204.08094 9.6577412 1131.1198 -409.948 0 1108100 -409.9536 -409.9536 -16.080581 65.586174 -70.314949 -43.512968 -409.9536 0 1108200 -409.95362 -409.95362 0.35644465 2.1724696 1.6095717 -2.7127074 -409.95362 0 1108300 -409.95363 -409.95363 -0.1435537 -0.090680947 -0.27404259 -0.065937556 -409.95363 0 1108389 -409.95363 -409.95363 0.0056782655 -0.016742821 0.032496577 0.0012810404 -409.95363 0 Loop time of 0.436581 on 1 procs for 381 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.94799514 -409.953625013 -409.953625013 Force two-norm initial, final = 1.03511 3.73352e-05 Force max component initial, final = 0.968605 2.78339e-05 Final line search alpha, max atom move = 1 2.78339e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35062 | 0.35062 | 0.35062 | 0.0 | 80.31 Neigh | 0.03488 | 0.03488 | 0.03488 | 0.0 | 7.99 Comm | 0.013572 | 0.013572 | 0.013572 | 0.0 | 3.11 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.09 Other | | 0.03706 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 70 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108389 -409.98481 -409.98481 -132.45771 -47.714048 82.610866 -432.26995 -409.98481 0 1108400 -409.98545 -409.98545 16.960763 12.448865 -19.394799 57.828225 -409.98545 0 1108500 -409.98557 -409.98557 6.294372 1.7138452 -7.8284504 24.997721 -409.98557 0 1108600 -409.98558 -409.98558 1.258797 0.44642648 -1.1978273 4.527792 -409.98558 0 1108700 -409.98558 -409.98558 0.18395358 -0.41543085 0.17270435 0.79458725 -409.98558 0 1108800 -409.98558 -409.98558 0.02635241 0.043407949 0.01904688 0.016602402 -409.98558 0 1108824 -409.98558 -409.98558 0.0065634091 0.018612346 -0.0086827228 0.0097606037 -409.98558 0 Loop time of 0.497821 on 1 procs for 435 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 = -409.984809576 -409.985582473 -409.985582473 Force two-norm initial, final = 0.39423 3.71563e-05 Force max component initial, final = 0.37026 1.59406e-05 Final line search alpha, max atom move = 1 1.59406e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39122 | 0.39122 | 0.39122 | 0.0 | 78.59 Neigh | 0.049363 | 0.049363 | 0.049363 | 0.0 | 9.92 Comm | 0.015781 | 0.015781 | 0.015781 | 0.0 | 3.17 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.09 Other | | 0.04093 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 Neighbor list builds = 102 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108824 -409.90086 -409.90086 295.11161 -198.39477 26.548105 1057.1815 -409.90086 0 1108900 -409.90563 -409.90563 -4.085225 7.3044203 -8.9116209 -10.648474 -409.90563 0 1109000 -409.90565 -409.90565 -0.31367377 2.3265808 0.10251759 -3.3701198 -409.90565 0 1109100 -409.90565 -409.90565 0.017834303 0.0071224696 -0.15459695 0.20097739 -409.90565 0 1109200 -409.90565 -409.90565 0.088095116 0.31107964 -0.11061637 0.063822072 -409.90565 0 1109300 -409.90565 -409.90565 0.0029416876 0.0041284555 0.0022373917 0.0024592155 -409.90565 0 1109400 -409.90565 -409.90565 -1.1290361e-06 -2.8207062e-05 -7.2801466e-05 9.762142e-05 -409.90565 0 1109500 -409.90565 -409.90565 -9.5640267e-06 -1.6252262e-05 -5.0503115e-06 -7.3895064e-06 -409.90565 0 1109600 -409.90565 -409.90565 1.5949257e-08 9.5030712e-09 2.2934496e-08 1.5410203e-08 -409.90565 0 1109633 -409.90565 -409.90565 -4.5718678e-09 -5.0608651e-09 -5.5901334e-09 -3.064605e-09 -409.90565 0 Loop time of 0.868515 on 1 procs for 809 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 = -409.900857068 -409.905651761 -409.905651761 Force two-norm initial, final = 0.967059 7.90643e-12 Force max component initial, final = 0.905422 4.78874e-12 Final line search alpha, max atom move = 1 4.78874e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73522 | 0.73522 | 0.73522 | 0.0 | 84.65 Neigh | 0.031483 | 0.031483 | 0.031483 | 0.0 | 3.62 Comm | 0.025308 | 0.025308 | 0.025308 | 0.0 | 2.91 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.10 Other | | 0.07551 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109633 -409.83079 -409.83079 290.95175 -149.92402 34.418888 988.36038 -409.83079 0 1109700 -409.83478 -409.83478 -13.962311 -17.89542 -54.49837 30.506857 -409.83478 0 1109800 -409.83483 -409.83483 -0.89810452 -2.0772552 -0.25161814 -0.36544027 -409.83483 0 1109900 -409.83483 -409.83483 -0.76059572 -2.1380467 -0.096044458 -0.047696006 -409.83483 0 1110000 -409.83484 -409.83484 0.81175856 0.87433233 0.87667046 0.68427288 -409.83484 0 1110100 -409.83484 -409.83484 0.007089156 0.015827999 0.063906721 -0.058467252 -409.83484 0 1110200 -409.83484 -409.83484 1.6625941e-05 2.0922062e-07 9.5649256e-06 4.0103676e-05 -409.83484 0 1110300 -409.83484 -409.83484 -5.9940564e-07 -5.2428777e-07 -6.666856e-07 -6.0724354e-07 -409.83484 0 1110355 -409.83484 -409.83484 -2.4783741e-08 -2.7847856e-08 -1.6913134e-08 -2.9590235e-08 -409.83484 0 Loop time of 0.793593 on 1 procs for 722 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.830786818 -409.834835246 -409.834835246 Force two-norm initial, final = 0.897267 4.33779e-11 Force max component initial, final = 0.846696 2.53456e-11 Final line search alpha, max atom move = 1 2.53456e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66772 | 0.66772 | 0.66772 | 0.0 | 84.14 Neigh | 0.032084 | 0.032084 | 0.032084 | 0.0 | 4.04 Comm | 0.023272 | 0.023272 | 0.023272 | 0.0 | 2.93 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.09 Other | | 0.06963 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 65 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110355 -409.77238 -409.77238 265.70424 -102.16868 29.661042 869.62035 -409.77238 0 1110400 -409.77533 -409.77533 13.08339 16.545052 22.443791 0.26132743 -409.77533 0 1110500 -409.77544 -409.77544 -1.0437023 10.190144 -11.106494 -2.2147579 -409.77544 0 1110600 -409.77545 -409.77545 -0.12512979 -0.56440747 0.13542864 0.053589463 -409.77545 0 1110700 -409.77545 -409.77545 0.063106288 0.0312627 0.075737412 0.082318752 -409.77545 0 1110800 -409.77545 -409.77545 -9.2559161e-07 1.3673623e-05 -1.2408318e-05 -4.0420802e-06 -409.77545 0 1110889 -409.77545 -409.77545 9.0554897e-07 2.5388605e-07 1.7458887e-06 7.1687218e-07 -409.77545 0 Loop time of 0.576359 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 = -409.772381295 -409.775445927 -409.775445927 Force two-norm initial, final = 0.784803 1.67141e-09 Force max component initial, final = 0.745168 1.49639e-09 Final line search alpha, max atom move = 1 1.49639e-09 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4752 | 0.4752 | 0.4752 | 0.0 | 82.45 Neigh | 0.033693 | 0.033693 | 0.033693 | 0.0 | 5.85 Comm | 0.01761 | 0.01761 | 0.01761 | 0.0 | 3.06 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.09 Other | | 0.04925 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1110889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110889 -409.72593 -409.72593 218.64682 -72.211912 13.753297 714.39907 -409.72593 0 1110900 -409.7276 -409.7276 39.601715 15.613681 43.885367 59.306098 -409.7276 0 1111000 -409.72796 -409.72796 4.4206311 4.5035053 4.7084567 4.0499312 -409.72796 0 1111100 -409.72797 -409.72797 0.16992668 -0.94832428 1.2554606 0.20264369 -409.72797 0 1111200 -409.72797 -409.72797 -0.3564205 0.16113641 -1.1727388 -0.057659147 -409.72797 0 1111300 -409.72797 -409.72797 0.054876049 0.051642706 0.077507596 0.035477845 -409.72797 0 1111400 -409.72797 -409.72797 0.00038566935 0.001132856 -0.0017817132 0.0018058652 -409.72797 0 1111500 -409.72797 -409.72797 1.0486324e-05 1.3733332e-05 -1.1173012e-05 2.8898653e-05 -409.72797 0 1111600 -409.72797 -409.72797 6.4624919e-09 2.5595672e-08 -2.5014322e-10 -5.9580531e-09 -409.72797 0 1111682 -409.72797 -409.72797 -4.1957174e-09 -4.8821961e-09 -1.7021945e-09 -6.0027615e-09 -409.72797 0 Loop time of 0.897482 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 = -409.725928373 -409.727968491 -409.727968491 Force two-norm initial, final = 0.642613 8.50433e-12 Force max component initial, final = 0.612308 5.14452e-12 Final line search alpha, max atom move = 1 5.14452e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75579 | 0.75579 | 0.75579 | 0.0 | 84.21 Neigh | 0.035421 | 0.035421 | 0.035421 | 0.0 | 3.95 Comm | 0.026145 | 0.026145 | 0.026145 | 0.0 | 2.91 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.09 Other | | 0.07912 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 61 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111682 -409.6909 -409.6909 164.23779 -51.098344 -0.87913843 544.69086 -409.6909 0 1111700 -409.69191 -409.69191 -12.285873 -44.577992 -54.394508 62.11488 -409.69191 0 1111800 -409.69206 -409.69206 3.9402488 3.1171787 5.8742623 2.8293056 -409.69206 0 1111900 -409.69207 -409.69207 0.14138283 0.56987292 -0.96563207 0.81990764 -409.69207 0 1112000 -409.69207 -409.69207 -0.087514639 0.20703188 -0.57365007 0.10407427 -409.69207 0 1112100 -409.69207 -409.69207 -0.0052889195 -0.0030432445 -0.0019404418 -0.010883072 -409.69207 0 1112200 -409.69207 -409.69207 -3.9545404e-05 -0.00010720623 -8.5159326e-05 7.3729341e-05 -409.69207 0 1112300 -409.69207 -409.69207 -4.1843649e-06 -4.3203886e-06 -4.6124094e-06 -3.6202968e-06 -409.69207 0 1112340 -409.69207 -409.69207 1.100839e-06 4.8579803e-07 1.7482419e-06 1.0684769e-06 -409.69207 0 Loop time of 0.701691 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 = -409.690895413 -409.692065578 -409.692065578 Force two-norm initial, final = 0.488891 1.80657e-09 Force max component initial, final = 0.466946 1.49897e-09 Final line search alpha, max atom move = 1 1.49897e-09 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59893 | 0.59893 | 0.59893 | 0.0 | 85.36 Neigh | 0.020808 | 0.020808 | 0.020808 | 0.0 | 2.97 Comm | 0.019975 | 0.019975 | 0.019975 | 0.0 | 2.85 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.10 Other | | 0.06116 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112340 -409.66732 -409.66732 111.58892 -30.20445 -6.6616783 371.63289 -409.66732 0 1112400 -409.66784 -409.66784 -7.9597727 -4.687116 8.8477701 -28.039972 -409.66784 0 1112500 -409.66785 -409.66785 -0.32599513 -0.84306622 -0.24189453 0.10697535 -409.66785 0 1112600 -409.66785 -409.66785 -0.056359464 -0.058788934 -0.02458224 -0.085707217 -409.66785 0 1112700 -409.66785 -409.66785 -0.0024809015 -0.0017748933 -0.002259015 -0.0034087963 -409.66785 0 1112800 -409.66785 -409.66785 1.3305444e-08 1.2034269e-08 5.7014681e-08 -2.9132619e-08 -409.66785 0 1112807 -409.66785 -409.66785 1.8796862e-09 9.2178559e-08 4.643192e-08 -1.3297142e-07 -409.66785 0 Loop time of 0.519458 on 1 procs for 467 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.667317115 -409.667850199 -409.667850199 Force two-norm initial, final = 0.332612 1.52762e-10 Force max component initial, final = 0.318637 1.14005e-10 Final line search alpha, max atom move = 1 1.14005e-10 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44004 | 0.44004 | 0.44004 | 0.0 | 84.71 Neigh | 0.017275 | 0.017275 | 0.017275 | 0.0 | 3.33 Comm | 0.015244 | 0.015244 | 0.015244 | 0.0 | 2.93 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.10 Other | | 0.0463 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1112807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112807 -409.65608 -409.65608 62.118591 -6.6816113 -5.4663933 198.50378 -409.65608 0 1112900 -409.65622 -409.65622 0.82655284 0.31307942 2.906797 -0.7402179 -409.65622 0 1113000 -409.65622 -409.65622 -1.4912345 -2.0705702 -0.44098434 -1.9621491 -409.65622 0 1113100 -409.65622 -409.65622 -0.025936181 -0.41697748 0.030157757 0.30901118 -409.65622 0 1113200 -409.65622 -409.65622 0.017941954 -0.0077290002 0.010452177 0.051102684 -409.65622 0 1113300 -409.65622 -409.65622 0.00070095351 0.00099746094 0.00041042885 0.00069497075 -409.65622 0 1113400 -409.65622 -409.65622 4.7958972e-05 7.7339566e-05 3.761451e-05 2.892284e-05 -409.65622 0 1113500 -409.65622 -409.65622 2.8630285e-07 4.4727955e-07 5.911206e-09 4.057178e-07 -409.65622 0 1113558 -409.65622 -409.65622 2.3554705e-09 5.5974035e-09 4.2829786e-09 -2.8139707e-09 -409.65622 0 Loop time of 0.826783 on 1 procs for 751 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.656078053 -409.656222874 -409.656222874 Force two-norm initial, final = 0.176528 1.01927e-11 Force max component initial, final = 0.170215 4.80001e-12 Final line search alpha, max atom move = 1 4.80001e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71538 | 0.71538 | 0.71538 | 0.0 | 86.53 Neigh | 0.012869 | 0.012869 | 0.012869 | 0.0 | 1.56 Comm | 0.023175 | 0.023175 | 0.023175 | 0.0 | 2.80 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.10 Other | | 0.0744 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113558 -409.65796 -409.65796 16.548854 23.43199 -1.2386561 27.453227 -409.65796 0 1113600 -409.65797 -409.65797 0.73700896 0.58597516 0.7366952 0.88835651 -409.65797 0 1113700 -409.65797 -409.65797 0.099249249 1.0119816 -0.87706736 0.16283348 -409.65797 0 1113800 -409.65797 -409.65797 0.01627108 -0.044743567 0.15169044 -0.058133632 -409.65797 0 1113900 -409.65797 -409.65797 0.014467772 0.00022465164 0.034262181 0.0089164828 -409.65797 0 1114000 -409.65797 -409.65797 0.015049913 0.018093201 0.010276712 0.016779826 -409.65797 0 1114100 -409.65797 -409.65797 2.5260359e-05 1.1020725e-05 2.8280825e-05 3.6479526e-05 -409.65797 0 1114200 -409.65797 -409.65797 1.5289089e-08 -1.142796e-06 8.213337e-07 3.6732959e-07 -409.65797 0 1114244 -409.65797 -409.65797 -2.9418684e-08 1.5616687e-08 -7.4799758e-09 -9.6392762e-08 -409.65797 0 Loop time of 0.729583 on 1 procs for 686 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.657955383 -409.65796585 -409.65796585 Force two-norm initial, final = 0.0335175 8.68531e-11 Force max component initial, final = 0.0235422 8.26605e-11 Final line search alpha, max atom move = 1 8.26605e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64143 | 0.64143 | 0.64143 | 0.0 | 87.92 Neigh | 0.0021098 | 0.0021098 | 0.0021098 | 0.0 | 0.29 Comm | 0.019782 | 0.019782 | 0.019782 | 0.0 | 2.71 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.10 Other | | 0.0654 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114244 -409.67255 -409.67255 -31.80348 46.106751 2.7728928 -144.29008 -409.67255 0 1114300 -409.67267 -409.67267 4.6347311 -1.1406029 2.3121957 12.7326 -409.67267 0 1114400 -409.67267 -409.67267 -0.91655286 -0.37656937 -1.1711594 -1.2019298 -409.67267 0 1114500 -409.67267 -409.67267 -0.10232069 -0.10350689 -0.32372201 0.12026682 -409.67267 0 1114600 -409.67267 -409.67267 -0.0025382159 -0.0018863715 -0.014113638 0.0083853614 -409.67267 0 1114700 -409.67267 -409.67267 -1.4342914e-05 -0.00032255975 -0.00048105875 0.00076058976 -409.67267 0 1114800 -409.67267 -409.67267 -5.3309345e-07 2.5216944e-05 -2.6514353e-05 -3.0187164e-07 -409.67267 0 1114900 -409.67267 -409.67267 3.0865037e-09 3.4080478e-08 1.2928242e-08 -3.7749208e-08 -409.67267 0 1114915 -409.67267 -409.67267 -1.2142643e-08 -1.0037772e-08 -1.6889488e-08 -9.5006682e-09 -409.67267 0 Loop time of 0.766232 on 1 procs for 671 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 = -409.672546228 -409.67267335 -409.67267335 Force two-norm initial, final = 0.13841 3.45491e-11 Force max component initial, final = 0.123736 1.44831e-11 Final line search alpha, max atom move = 1 1.44831e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65777 | 0.65777 | 0.65777 | 0.0 | 85.84 Neigh | 0.018438 | 0.018438 | 0.018438 | 0.0 | 2.41 Comm | 0.02142 | 0.02142 | 0.02142 | 0.0 | 2.80 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.10 Other | | 0.06773 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1114915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114915 -409.69851 -409.69851 -87.067711 55.766028 3.5712914 -320.54045 -409.69851 0 1115000 -409.699 -409.699 -1.9443461 -3.3192342 -2.469459 -0.044345135 -409.699 0 1115100 -409.69901 -409.69901 -0.79475323 1.3237556 -2.464635 -1.2433803 -409.69901 0 1115200 -409.69901 -409.69901 -0.13655775 0.059550203 -0.18268171 -0.28654175 -409.69901 0 1115300 -409.69901 -409.69901 -0.1703426 -0.13961751 -0.17356014 -0.19785013 -409.69901 0 1115400 -409.69901 -409.69901 -0.0036739075 -0.0051139676 -0.0056891727 -0.00021858219 -409.69901 0 1115500 -409.69901 -409.69901 -0.00032761915 -0.00026220388 -0.00042773347 -0.00029292009 -409.69901 0 1115600 -409.69901 -409.69901 -6.678115e-06 -1.3706727e-05 -5.9147658e-05 5.2820041e-05 -409.69901 0 1115700 -409.69901 -409.69901 -4.9909034e-09 -1.3056015e-08 1.8070777e-09 -3.7237726e-09 -409.69901 0 1115764 -409.69901 -409.69901 -3.3712122e-10 -1.8052487e-09 1.5926095e-11 7.7795898e-10 -409.69901 0 Loop time of 0.943508 on 1 procs for 849 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.698509094 -409.699007825 -409.699007825 Force two-norm initial, final = 0.29346 4.59581e-12 Force max component initial, final = 0.274869 1.54784e-12 Final line search alpha, max atom move = 1 1.54784e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80962 | 0.80962 | 0.80962 | 0.0 | 85.81 Neigh | 0.021915 | 0.021915 | 0.021915 | 0.0 | 2.32 Comm | 0.026683 | 0.026683 | 0.026683 | 0.0 | 2.83 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.09 Other | | 0.08429 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115764 -409.73494 -409.73494 -148.17217 62.133037 -3.009122 -503.64043 -409.73494 0 1115800 -409.73604 -409.73604 54.185412 23.551789 82.006586 56.997863 -409.73604 0 1115900 -409.73608 -409.73608 0.35051342 0.28658909 0.37546097 0.38949019 -409.73608 0 1116000 -409.73608 -409.73608 0.17341085 0.021869815 0.2963845 0.20197823 -409.73608 0 1116100 -409.73608 -409.73608 0.63823714 0.71193363 0.86769108 0.3350867 -409.73608 0 1116200 -409.73608 -409.73608 -9.4782943e-05 -0.0011239117 0.0007453661 9.4196808e-05 -409.73608 0 1116300 -409.73608 -409.73608 8.4794168e-06 3.0092796e-05 3.8404948e-05 -4.3059493e-05 -409.73608 0 1116400 -409.73608 -409.73608 5.6719841e-07 3.9309423e-07 6.6951633e-07 6.3898467e-07 -409.73608 0 1116498 -409.73608 -409.73608 4.1008579e-09 -9.9019684e-10 5.2758888e-09 8.0168819e-09 -409.73608 0 Loop time of 0.814175 on 1 procs for 734 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.734937135 -409.736079318 -409.736079318 Force two-norm initial, final = 0.455217 9.53328e-12 Force max component initial, final = 0.431844 6.87446e-12 Final line search alpha, max atom move = 1 6.87446e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69541 | 0.69541 | 0.69541 | 0.0 | 85.41 Neigh | 0.022205 | 0.022205 | 0.022205 | 0.0 | 2.73 Comm | 0.023059 | 0.023059 | 0.023059 | 0.0 | 2.83 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.09 Other | | 0.07262 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1116498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116498 -409.78221 -409.78221 -214.21265 66.757252 -18.376755 -691.01843 -409.78221 0 1116500 -409.78235 -409.78235 -62.108762 -104.95547 -106.23427 24.863449 -409.78235 0 1116600 -409.78428 -409.78428 0.26926092 -3.0605867 4.8245826 -0.95621317 -409.78428 0 1116700 -409.78428 -409.78428 1.5373973 1.6989788 1.7955517 1.1176613 -409.78428 0 1116800 -409.78428 -409.78428 1.4656069 2.542679 0.12362534 1.7305165 -409.78428 0 1116900 -409.78428 -409.78428 0.0039205681 -0.00094272067 -0.27245914 0.28516356 -409.78428 0 1117000 -409.78428 -409.78428 0.039846059 -0.067402112 0.33055274 -0.14361245 -409.78428 0 1117100 -409.78428 -409.78428 -0.0095091783 -0.0092110078 -0.010660564 -0.0086559634 -409.78428 0 1117200 -409.78428 -409.78428 0.00034271401 0.00057744451 -0.00054867053 0.00099936805 -409.78428 0 1117241 -409.78428 -409.78428 -0.00015561524 -0.00017741294 -0.0001279896 -0.00016144316 -409.78428 0 Loop time of 0.824163 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 = -409.782205237 -409.784279129 -409.784279129 Force two-norm initial, final = 0.620835 4.45021e-07 Force max component initial, final = 0.592426 1.52058e-07 Final line search alpha, max atom move = 1 1.52058e-07 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70375 | 0.70375 | 0.70375 | 0.0 | 85.39 Neigh | 0.02435 | 0.02435 | 0.02435 | 0.0 | 2.95 Comm | 0.023197 | 0.023197 | 0.023197 | 0.0 | 2.81 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.10 Other | | 0.07194 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117241 -409.8414 -409.8414 -271.66972 80.100328 -34.079281 -861.0302 -409.8414 0 1117300 -409.84451 -409.84451 -12.639447 -33.694393 -78.057503 73.833554 -409.84451 0 1117400 -409.84458 -409.84458 9.8298762 15.005301 11.834493 2.6498344 -409.84458 0 1117500 -409.84459 -409.84459 1.2697332 1.4998495 0.21655295 2.0927971 -409.84459 0 1117600 -409.84459 -409.84459 0.091027802 1.8156633 -1.1782566 -0.36432338 -409.84459 0 1117700 -409.84459 -409.84459 -0.037235187 0.096738601 -0.13060676 -0.077837401 -409.84459 0 1117800 -409.84459 -409.84459 -0.0028042571 -0.0016762248 -0.0024490527 -0.0042874939 -409.84459 0 1117900 -409.84459 -409.84459 -8.1776502e-06 0.00016748579 -0.00018178689 -1.023185e-05 -409.84459 0 1118000 -409.84459 -409.84459 -3.6302153e-07 -3.9321808e-07 -2.7842295e-07 -4.1742358e-07 -409.84459 0 1118045 -409.84459 -409.84459 9.4820231e-09 9.9623138e-09 7.4701543e-09 1.1013601e-08 -409.84459 0 Loop time of 0.90123 on 1 procs for 804 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 = -409.841398012 -409.844586785 -409.844586785 Force two-norm initial, final = 0.772338 1.85791e-11 Force max component initial, final = 0.738029 9.44127e-12 Final line search alpha, max atom move = 1 9.44127e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75135 | 0.75135 | 0.75135 | 0.0 | 83.37 Neigh | 0.045632 | 0.045632 | 0.045632 | 0.0 | 5.06 Comm | 0.026367 | 0.026367 | 0.026367 | 0.0 | 2.93 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.10 Other | | 0.07681 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 1118045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118045 -409.91269 -409.91269 -302.75156 113.15268 -38.260761 -983.14659 -409.91269 0 1118100 -409.9168 -409.9168 -16.03805 -37.084771 -9.5789466 -1.4504335 -409.9168 0 1118200 -409.91691 -409.91691 -1.6956092 -5.7885148 -0.9651492 1.6668364 -409.91691 0 1118300 -409.91691 -409.91691 -0.22284008 0.93449423 -1.5681342 -0.034880244 -409.91691 0 1118400 -409.91691 -409.91691 -0.79261236 -0.81550974 -0.70345709 -0.85887026 -409.91691 0 1118500 -409.91691 -409.91691 0.089983222 -0.33905506 0.36798745 0.24101727 -409.91691 0 1118600 -409.91691 -409.91691 0.056202266 0.064671383 0.045192376 0.058743038 -409.91691 0 1118700 -409.91691 -409.91691 6.668901e-05 4.9442336e-05 5.6510421e-05 9.4114271e-05 -409.91691 0 1118800 -409.91691 -409.91691 8.2226194e-06 1.4366731e-05 2.2397839e-06 8.0613429e-06 -409.91691 0 1118885 -409.91691 -409.91691 -4.0455884e-10 -8.9548545e-09 -3.6070997e-09 1.1348278e-08 -409.91691 0 Loop time of 0.916409 on 1 procs for 840 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.912692831 -409.916912781 -409.916912781 Force two-norm initial, final = 0.883919 2.4559e-11 Force max component initial, final = 0.842482 9.726e-12 Final line search alpha, max atom move = 1 9.726e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78059 | 0.78059 | 0.78059 | 0.0 | 85.18 Neigh | 0.02955 | 0.02955 | 0.02955 | 0.0 | 3.22 Comm | 0.02622 | 0.02622 | 0.02622 | 0.0 | 2.86 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.10 Other | | 0.079 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 1118885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118885 -409.9941 -409.9941 -307.65346 152.60677 -30.442282 -1045.1249 -409.9941 0 1118900 -409.9984 -409.9984 -47.415291 -264.86187 233.57636 -110.96037 -409.9984 0 1119000 -409.99903 -409.99903 -10.082462 -0.8632128 -20.161274 -9.2228988 -409.99903 0 1119100 -409.99904 -409.99904 -4.105888 -0.37513787 -0.031048856 -11.911477 -409.99904 0 1119200 -409.99904 -409.99904 -1.7300491 -1.6712362 0.97089947 -4.4898106 -409.99904 0 1119300 -409.99904 -409.99904 1.3696701 1.842799 -0.55588821 2.8220994 -409.99904 0 1119400 -409.99904 -409.99904 -0.064145829 -0.099486124 0.065354467 -0.15830583 -409.99904 0 1119500 -409.99904 -409.99904 0.0087768871 0.0072237921 -0.011922652 0.031029521 -409.99904 0 1119600 -409.99904 -409.99904 -0.00024487005 -0.014815688 0.014771778 -0.00069069995 -409.99904 0 1119700 -409.99904 -409.99904 -4.0495266e-07 -8.0024665e-06 -3.9661799e-06 1.0753788e-05 -409.99904 0 1119800 -409.99904 -409.99904 -1.8012585e-07 -6.9048194e-08 2.654434e-08 -4.9787368e-07 -409.99904 0 1119836 -409.99904 -409.99904 4.7222792e-07 3.9937853e-07 3.1078233e-07 7.0652291e-07 -409.99904 0 Loop time of 1.10256 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 = -409.994103241 -409.999042989 -409.999042989 Force two-norm initial, final = 0.94443 7.48962e-10 Force max component initial, final = 0.895336 6.05374e-10 Final line search alpha, max atom move = 1 6.05374e-10 Iterations, force evaluations = 951 1901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91998 | 0.91998 | 0.91998 | 0.0 | 83.44 Neigh | 0.054425 | 0.054425 | 0.054425 | 0.0 | 4.94 Comm | 0.031949 | 0.031949 | 0.031949 | 0.0 | 2.90 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.0010269 | 0.0010269 | 0.0010269 | 0.0 | 0.09 Other | | 0.09496 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1119836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119836 -410.08162 -410.08162 -299.82354 173.87533 -19.717507 -1053.6284 -410.08162 0 1119900 -410.08677 -410.08677 -5.0271911 32.606428 -18.739829 -28.948172 -410.08677 0 1120000 -410.08688 -410.08688 1.79176 -9.2426326 6.2905616 8.3273511 -410.08688 0 1120100 -410.08688 -410.08688 0.11821992 1.1608367 -2.1926476 1.3864707 -410.08688 0 1120200 -410.08688 -410.08688 0.0024567309 0.03275776 -0.023873524 -0.001514043 -410.08688 0 1120300 -410.08688 -410.08688 0.0085920862 0.0059318369 0.0038356279 0.016008794 -410.08688 0 1120400 -410.08688 -410.08688 5.1003221e-05 -6.390818e-05 0.00016029189 5.6625954e-05 -410.08688 0 1120483 -410.08688 -410.08688 -1.2251754e-08 -9.4171593e-08 7.6112035e-08 -1.8695704e-08 -410.08688 0 Loop time of 0.738461 on 1 procs for 647 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.081624825 -410.08688267 -410.08688267 Force two-norm initial, final = 0.956735 5.4571e-10 Force max component initial, final = 0.902365 1.42765e-10 Final line search alpha, max atom move = 1 1.42765e-10 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60613 | 0.60613 | 0.60613 | 0.0 | 82.08 Neigh | 0.04768 | 0.04768 | 0.04768 | 0.0 | 6.46 Comm | 0.021921 | 0.021921 | 0.021921 | 0.0 | 2.97 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.09 Other | | 0.06191 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 1120483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120483 -410.17001 -410.17001 -293.30425 154.90656 -16.080113 -1018.7392 -410.17001 0 1120500 -410.17461 -410.17461 -23.396753 -29.333753 -20.403813 -20.452693 -410.17461 0 1120600 -410.17515 -410.17515 4.8116602 5.5878281 4.7115636 4.135589 -410.17515 0 1120700 -410.17515 -410.17515 0.03366547 0.15437311 -0.18915154 0.13577484 -410.17515 0 1120800 -410.17515 -410.17515 0.023226545 -0.20714157 0.60305771 -0.32623651 -410.17515 0 1120900 -410.17515 -410.17515 0.01928654 0.0029690905 -0.042389772 0.097280301 -410.17515 0 1120991 -410.17515 -410.17515 -0.0025419914 0.01109673 -0.0061237157 -0.012598988 -410.17515 0 Loop time of 0.564187 on 1 procs for 508 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.170011368 -410.175152407 -410.175152407 Force two-norm initial, final = 0.92539 1.60358e-05 Force max component initial, final = 0.87225 1.07897e-05 Final line search alpha, max atom move = 1 1.07897e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47111 | 0.47111 | 0.47111 | 0.0 | 83.50 Neigh | 0.028665 | 0.028665 | 0.028665 | 0.0 | 5.08 Comm | 0.016262 | 0.016262 | 0.016262 | 0.0 | 2.88 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.10 Other | | 0.04752 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120991 -410.25329 -410.25329 -286.64622 96.929141 -18.94015 -937.92766 -410.25329 0 1121000 -410.2566 -410.2566 -298.86731 -39.160713 -412.26033 -445.1809 -410.2566 0 1121100 -410.25778 -410.25778 -4.3004072 -0.83181736 -1.9094311 -10.159973 -410.25778 0 1121200 -410.25779 -410.25779 -4.9508386 -3.0620443 -2.1303978 -9.6600737 -410.25779 0 1121300 -410.25779 -410.25779 -1.0256255 -2.0637849 -0.83103625 -0.18205526 -410.25779 0 1121400 -410.25779 -410.25779 0.00015220134 -0.24964003 -0.46012533 0.71022196 -410.25779 0 1121500 -410.25779 -410.25779 0.019499108 0.014219697 0.024809304 0.019468324 -410.25779 0 1121600 -410.25779 -410.25779 1.0268683e-05 1.6801285e-07 3.8082289e-05 -7.4442514e-06 -410.25779 0 1121610 -410.25779 -410.25779 0.00032193853 0.00050120632 9.9524026e-05 0.00036508524 -410.25779 0 Loop time of 0.695569 on 1 procs for 619 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.253288612 -410.257791086 -410.257791086 Force two-norm initial, final = 0.848562 5.38135e-07 Force max component initial, final = 0.802853 4.28827e-07 Final line search alpha, max atom move = 1 4.28827e-07 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58241 | 0.58241 | 0.58241 | 0.0 | 83.73 Neigh | 0.034025 | 0.034025 | 0.034025 | 0.0 | 4.89 Comm | 0.019874 | 0.019874 | 0.019874 | 0.0 | 2.86 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.09 Other | | 0.05847 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 71 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121610 -410.32473 -410.32473 -262.75743 20.219962 -14.860051 -793.6322 -410.32473 0 1121700 -410.328 -410.328 -3.8442709 3.9868251 -9.5472737 -5.972364 -410.328 0 1121800 -410.32801 -410.32801 0.88104533 0.093049434 0.28805733 2.2620292 -410.32801 0 1121900 -410.32801 -410.32801 0.85746425 0.59827916 1.7423048 0.2318088 -410.32801 0 1122000 -410.32801 -410.32801 -0.026196638 -0.061347402 0.0075400405 -0.024782551 -410.32801 0 1122100 -410.32801 -410.32801 -0.0045648116 -0.0024577754 -0.0053792687 -0.0058573907 -410.32801 0 1122153 -410.32801 -410.32801 0.016949781 0.01311601 0.023848718 0.013884616 -410.32801 0 Loop time of 0.630046 on 1 procs for 543 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 = -410.32473309 -410.328014893 -410.328014893 Force two-norm initial, final = 0.715322 2.63478e-05 Force max component initial, final = 0.679172 2.04046e-05 Final line search alpha, max atom move = 1 2.04046e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5122 | 0.5122 | 0.5122 | 0.0 | 81.30 Neigh | 0.046955 | 0.046955 | 0.046955 | 0.0 | 7.45 Comm | 0.018765 | 0.018765 | 0.018765 | 0.0 | 2.98 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.09 Other | | 0.05145 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 1122153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122153 -410.37717 -410.37717 -207.47661 -58.265474 7.533664 -571.69802 -410.37717 0 1122200 -410.37882 -410.37882 17.998046 19.769342 17.771102 16.453695 -410.37882 0 1122300 -410.37889 -410.37889 -17.841924 -28.450055 -0.34700936 -24.728708 -410.37889 0 1122400 -410.37889 -410.37889 1.8857726 3.1054658 2.7203077 -0.16845558 -410.37889 0 1122500 -410.37889 -410.37889 0.020060315 0.023845401 0.0071904828 0.029145062 -410.37889 0 1122600 -410.37889 -410.37889 0.0011672742 0.0015663713 0.0010253598 0.00091009162 -410.37889 0 1122700 -410.37889 -410.37889 9.7552717e-07 1.0367877e-06 8.5889343e-07 1.0309004e-06 -410.37889 0 1122754 -410.37889 -410.37889 6.7354402e-09 8.0326626e-09 4.4261926e-09 7.7474655e-09 -410.37889 0 Loop time of 0.713298 on 1 procs for 601 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 = -410.37716735 -410.378893826 -410.378893826 Force two-norm initial, final = 0.518026 2.00993e-11 Force max component initial, final = 0.48914 6.87104e-12 Final line search alpha, max atom move = 1 6.87104e-12 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59313 | 0.59313 | 0.59313 | 0.0 | 83.15 Neigh | 0.037693 | 0.037693 | 0.037693 | 0.0 | 5.28 Comm | 0.020762 | 0.020762 | 0.020762 | 0.0 | 2.91 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.09 Other | | 0.06094 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1122754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122754 -410.40465 -410.40465 -122.40462 -131.60306 48.090404 -283.70119 -410.40465 0 1122800 -410.4051 -410.4051 17.667256 47.192481 7.2664668 -1.457179 -410.4051 0 1122900 -410.40511 -410.40511 -0.78752582 1.7285161 -2.508923 -1.5821706 -410.40511 0 1123000 -410.40511 -410.40511 -0.24522362 -0.22663238 -0.18673362 -0.32230486 -410.40511 0 1123100 -410.40511 -410.40511 -0.55612835 -0.53768176 -0.40298463 -0.72771865 -410.40511 0 1123200 -410.40511 -410.40511 -0.047613268 -0.045914362 -0.05354872 -0.043376721 -410.40511 0 1123300 -410.40511 -410.40511 -5.7635329e-05 -5.4556999e-05 -5.7375262e-05 -6.0973727e-05 -410.40511 0 1123400 -410.40511 -410.40511 -9.3580767e-07 -1.1707612e-06 -4.2767001e-07 -1.2089918e-06 -410.40511 0 1123500 -410.40511 -410.40511 -1.1542398e-07 -1.2321689e-07 -1.1926089e-07 -1.0379418e-07 -410.40511 0 1123567 -410.40511 -410.40511 -9.1516768e-09 -6.9784344e-09 -1.3651299e-08 -6.8252968e-09 -410.40511 0 Loop time of 0.927601 on 1 procs for 813 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.40465283 -410.405114319 -410.405114319 Force two-norm initial, final = 0.283711 1.43893e-11 Force max component initial, final = 0.242692 1.1676e-11 Final line search alpha, max atom move = 1 1.1676e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80405 | 0.80405 | 0.80405 | 0.0 | 86.68 Neigh | 0.016065 | 0.016065 | 0.016065 | 0.0 | 1.73 Comm | 0.025367 | 0.025367 | 0.025367 | 0.0 | 2.73 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.09 Other | | 0.08109 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 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 : 1123567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123567 -410.40495 -410.40495 -24.204221 -196.07121 97.627448 25.831103 -410.40495 0 1123600 -410.40501 -410.40501 -0.54120028 -1.6576083 0.98155067 -0.9475432 -410.40501 0 1123700 -410.40501 -410.40501 0.6525797 1.1526763 0.43826085 0.3668019 -410.40501 0 1123800 -410.40501 -410.40501 0.35765276 0.18729001 0.90211078 -0.016442522 -410.40501 0 1123900 -410.40501 -410.40501 0.96520945 2.174832 -1.0645064 1.7853027 -410.40501 0 1124000 -410.40501 -410.40501 0.0086730213 0.022799636 0.009751243 -0.0065318151 -410.40501 0 1124100 -410.40501 -410.40501 0.00017740774 0.00018997482 0.00013317123 0.00020907716 -410.40501 0 1124200 -410.40501 -410.40501 6.8834888e-07 7.3127506e-06 3.5940218e-06 -8.8417258e-06 -410.40501 0 1124300 -410.40501 -410.40501 3.1538181e-08 3.838527e-08 3.1779022e-08 2.4450251e-08 -410.40501 0 1124374 -410.40501 -410.40501 -2.6192328e-09 -5.6025111e-09 4.2419298e-10 -2.6793802e-09 -410.40501 0 Loop time of 0.882056 on 1 procs for 807 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.404952894 -410.405007902 -410.405007902 Force two-norm initial, final = 0.190308 6.71628e-12 Force max component initial, final = 0.167713 4.79283e-12 Final line search alpha, max atom move = 1 4.79283e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77533 | 0.77533 | 0.77533 | 0.0 | 87.90 Neigh | 0.0039139 | 0.0039139 | 0.0039139 | 0.0 | 0.44 Comm | 0.023848 | 0.023848 | 0.023848 | 0.0 | 2.70 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.09 Other | | 0.07796 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 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 : 1124374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124374 -410.38065 -410.38065 63.622067 -249.56726 143.14437 297.28909 -410.38065 0 1124400 -410.38112 -410.38112 14.99895 12.786957 15.479916 16.729976 -410.38112 0 1124500 -410.38114 -410.38114 -0.94795492 -1.8955811 -0.16390078 -0.78438288 -410.38114 0 1124600 -410.38114 -410.38114 -2.0989993 -0.39036466 -1.7054338 -4.2011994 -410.38114 0 1124700 -410.38115 -410.38115 -1.2352606 -1.4575703 -0.30743319 -1.9407782 -410.38115 0 1124800 -410.38115 -410.38115 0.62241642 0.88683935 0.42877158 0.55163834 -410.38115 0 1124900 -410.38115 -410.38115 0.033287492 0.048824683 0.06983867 -0.018800877 -410.38115 0 1125000 -410.38115 -410.38115 -0.00013040837 0.0004207751 0.00018994453 -0.0010019447 -410.38115 0 1125100 -410.38115 -410.38115 3.5999311e-08 1.4602782e-06 1.9141537e-06 -3.266434e-06 -410.38115 0 1125163 -410.38115 -410.38115 8.834733e-09 2.8219717e-08 2.2777718e-09 -3.9932899e-09 -410.38115 0 Loop time of 0.858373 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 = -410.380648517 -410.381146146 -410.381146146 Force two-norm initial, final = 0.364816 2.61958e-11 Force max component initial, final = 0.254287 2.41445e-11 Final line search alpha, max atom move = 1 2.41445e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74352 | 0.74352 | 0.74352 | 0.0 | 86.62 Neigh | 0.01487 | 0.01487 | 0.01487 | 0.0 | 1.73 Comm | 0.023646 | 0.023646 | 0.023646 | 0.0 | 2.75 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.10 Other | | 0.07533 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125163 -410.3378 -410.3378 126.01949 -288.88651 174.7067 492.23827 -410.3378 0 1125200 -410.33905 -410.33905 -106.49894 -71.819038 -113.53314 -134.14465 -410.33905 0 1125300 -410.33908 -410.33908 -0.044574142 -2.3099867 2.9138885 -0.73762422 -410.33908 0 1125400 -410.33908 -410.33908 -0.31335979 -0.26958729 -0.071010632 -0.59948145 -410.33908 0 1125500 -410.33908 -410.33908 -0.11412 0.15054314 -0.033228297 -0.45967484 -410.33908 0 1125600 -410.33908 -410.33908 0.060477955 0.12573672 0.14423381 -0.088536661 -410.33908 0 1125700 -410.33908 -410.33908 -0.0010979108 -0.0007455017 -0.0009462413 -0.0016019893 -410.33908 0 1125800 -410.33908 -410.33908 -1.2104449e-05 -0.00024881136 0.00013252724 7.9970777e-05 -410.33908 0 1125900 -410.33908 -410.33908 -3.9504426e-08 4.8261581e-06 -1.2866603e-05 7.921932e-06 -410.33908 0 1125936 -410.33908 -410.33908 -2.1051191e-09 1.0051247e-08 -3.3013539e-09 -1.306525e-08 -410.33908 0 Loop time of 0.843969 on 1 procs for 773 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.337803338 -410.339080702 -410.339080702 Force two-norm initial, final = 0.531534 7.18391e-11 Force max component initial, final = 0.421058 1.57037e-11 Final line search alpha, max atom move = 1 1.57037e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72717 | 0.72717 | 0.72717 | 0.0 | 86.16 Neigh | 0.019047 | 0.019047 | 0.019047 | 0.0 | 2.26 Comm | 0.023315 | 0.023315 | 0.023315 | 0.0 | 2.76 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.10 Other | | 0.07347 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 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 : 1125936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125936 -410.2836 -410.2836 164.01586 -306.32858 188.26994 610.10623 -410.2836 0 1126000 -410.28548 -410.28548 2.2116713 3.389336 4.6093865 -1.3637086 -410.28548 0 1126100 -410.28551 -410.28551 -0.47980359 -0.399471 -0.5487716 -0.49116817 -410.28551 0 1126200 -410.28551 -410.28551 -0.035638773 -0.055156407 -0.033838373 -0.017921537 -410.28551 0 1126300 -410.28551 -410.28551 -0.00062074078 -0.004083002 0.0067072826 -0.004486503 -410.28551 0 1126400 -410.28551 -410.28551 -4.9556456e-05 -4.2282324e-05 -5.1097456e-05 -5.5289587e-05 -410.28551 0 1126500 -410.28551 -410.28551 3.6443572e-09 -1.4882594e-08 1.4530027e-08 1.1285638e-08 -410.28551 0 1126591 -410.28551 -410.28551 -4.0632248e-09 -8.1613452e-09 -3.4111916e-09 -6.1713773e-10 -410.28551 0 Loop time of 0.709571 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 = -410.283604234 -410.285513621 -410.285513621 Force two-norm initial, final = 0.633245 8.14527e-12 Force max component initial, final = 0.52193 6.98463e-12 Final line search alpha, max atom move = 1 6.98463e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60585 | 0.60585 | 0.60585 | 0.0 | 85.38 Neigh | 0.022403 | 0.022403 | 0.022403 | 0.0 | 3.16 Comm | 0.019856 | 0.019856 | 0.019856 | 0.0 | 2.80 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.09 Other | | 0.06068 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 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 : 1126591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126591 -410.22487 -410.22487 187.53783 -291.71827 185.92415 668.40761 -410.22487 0 1126600 -410.22664 -410.22664 -167.86919 -338.51813 128.29816 -293.38759 -410.22664 0 1126700 -410.22707 -410.22707 -3.4793115 -4.6264993 -5.3988626 -0.41257271 -410.22707 0 1126800 -410.22707 -410.22707 0.055075339 -0.024328273 0.16839455 0.021159737 -410.22707 0 1126900 -410.22707 -410.22707 0.013103663 0.0087772232 0.017206815 0.013326951 -410.22707 0 1127000 -410.22707 -410.22707 1.7704462e-07 -9.3342897e-06 -8.2066909e-06 1.8072114e-05 -410.22707 0 1127100 -410.22707 -410.22707 1.664177e-08 3.2062283e-09 2.2360537e-08 2.4358546e-08 -410.22707 0 1127117 -410.22707 -410.22707 -1.0813253e-09 -6.4774426e-10 -1.0937998e-09 -1.5024319e-09 -410.22707 0 Loop time of 0.600317 on 1 procs for 526 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.224873343 -410.227072877 -410.227072877 Force two-norm initial, final = 0.674019 2.99604e-12 Force max component initial, final = 0.571873 1.28525e-12 Final line search alpha, max atom move = 1 1.28525e-12 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50775 | 0.50775 | 0.50775 | 0.0 | 84.58 Neigh | 0.022421 | 0.022421 | 0.022421 | 0.0 | 3.73 Comm | 0.01701 | 0.01701 | 0.01701 | 0.0 | 2.83 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.09 Other | | 0.05247 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 1127117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127117 -410.16753 -410.16753 205.8035 -234.95967 173.22397 679.14621 -410.16753 0 1127200 -410.16968 -410.16968 9.8370515 1.0524169 30.86449 -2.4057522 -410.16968 0 1127300 -410.16968 -410.16968 -0.0040846061 0.9223116 0.073638987 -1.0082044 -410.16968 0 1127400 -410.16968 -410.16968 -0.10833934 -0.094113223 -0.33722858 0.10632378 -410.16968 0 1127500 -410.16968 -410.16968 -0.0013078093 -0.0034117517 -0.004917366 0.0044056899 -410.16968 0 1127600 -410.16968 -410.16968 1.1094482e-06 9.077127e-06 1.289809e-05 -1.8646872e-05 -410.16968 0 1127700 -410.16968 -410.16968 3.5827085e-09 1.2343544e-09 2.281281e-09 7.2324901e-09 -410.16968 0 1127710 -410.16968 -410.16968 -6.843808e-09 -2.7851332e-08 4.0892755e-08 -3.3572846e-08 -410.16968 0 Loop time of 0.656164 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 = -410.167533191 -410.169684134 -410.169684134 Force two-norm initial, final = 0.66231 5.72899e-11 Force max component initial, final = 0.581142 3.49945e-11 Final line search alpha, max atom move = 1 3.49945e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55858 | 0.55858 | 0.55858 | 0.0 | 85.13 Neigh | 0.020755 | 0.020755 | 0.020755 | 0.0 | 3.16 Comm | 0.018645 | 0.018645 | 0.018645 | 0.0 | 2.84 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.09 Other | | 0.05747 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127710 -410.11623 -410.11623 218.47865 -142.81306 153.1952 645.05382 -410.11623 0 1127800 -410.11806 -410.11806 -3.2577187 -3.8902336 -2.1726788 -3.7102435 -410.11806 0 1127900 -410.11807 -410.11807 0.96953492 1.7910293 1.1109646 0.0066108437 -410.11807 0 1128000 -410.11807 -410.11807 0.38776121 -0.26331173 1.1111696 0.3154258 -410.11807 0 1128100 -410.11807 -410.11807 0.002539714 0.0051543495 0.0016109348 0.00085385765 -410.11807 0 1128200 -410.11807 -410.11807 0.00023915945 0.0016856186 -0.00054638061 -0.0004217596 -410.11807 0 1128220 -410.11807 -410.11807 0.00014757132 -0.00028822636 -0.0010820854 0.0018130257 -410.11807 0 Loop time of 0.555018 on 1 procs for 510 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.116233518 -410.118070218 -410.118070218 Force two-norm initial, final = 0.607601 2.1051e-06 Force max component initial, final = 0.552057 1.5515e-06 Final line search alpha, max atom move = 1 1.5515e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46363 | 0.46363 | 0.46363 | 0.0 | 83.54 Neigh | 0.027326 | 0.027326 | 0.027326 | 0.0 | 4.92 Comm | 0.016887 | 0.016887 | 0.016887 | 0.0 | 3.04 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.01 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.09 Other | | 0.04659 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4225 ave 4225 max 4225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128220 -410.07418 -410.07418 214.80741 -48.463347 126.71061 566.17497 -410.07418 0 1128300 -410.07551 -410.07551 2.6651391 10.157561 5.0395079 -7.201651 -410.07551 0 1128400 -410.07552 -410.07552 -2.2856051 -1.9819714 -1.4014514 -3.4733925 -410.07552 0 1128500 -410.07552 -410.07552 -0.25811525 -0.25022087 -0.45969528 -0.064429619 -410.07552 0 1128600 -410.07552 -410.07552 -0.0066440076 0.081509652 -0.095189121 -0.0062525535 -410.07552 0 1128700 -410.07552 -410.07552 -0.0038197235 -0.0059670227 -0.0016938547 -0.0037982933 -410.07552 0 1128800 -410.07552 -410.07552 -4.229716e-07 3.2241423e-06 -2.9810514e-06 -1.5120057e-06 -410.07552 0 1128900 -410.07552 -410.07552 -1.5103488e-06 -9.6889394e-07 -1.9889585e-06 -1.573194e-06 -410.07552 0 1129000 -410.07552 -410.07552 2.2662723e-08 9.0888397e-08 6.092844e-08 -8.3828667e-08 -410.07552 0 1129027 -410.07552 -410.07552 -2.8887145e-09 -3.6499408e-09 -3.9155914e-09 -1.1006112e-09 -410.07552 0 Loop time of 0.88318 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 = -410.074175122 -410.075524114 -410.075524114 Force two-norm initial, final = 0.520974 7.77925e-12 Force max component initial, final = 0.484632 3.35219e-12 Final line search alpha, max atom move = 1 3.35219e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74991 | 0.74991 | 0.74991 | 0.0 | 84.91 Neigh | 0.030381 | 0.030381 | 0.030381 | 0.0 | 3.44 Comm | 0.025774 | 0.025774 | 0.025774 | 0.0 | 2.92 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.09 Other | | 0.07613 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1129027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129027 -410.04319 -410.04319 185.03663 11.643951 94.485744 448.9802 -410.04319 0 1129100 -410.04399 -410.04399 2.2959584 1.9641314 2.3231119 2.600632 -410.04399 0 1129200 -410.04399 -410.04399 -1.0575492 -0.95237505 -1.0545951 -1.1656775 -410.04399 0 1129300 -410.04399 -410.04399 -0.0020319237 0.0595886 -0.12855263 0.062868263 -410.04399 0 1129400 -410.04399 -410.04399 0.001805389 -0.077167718 0.066728887 0.015854998 -410.04399 0 1129500 -410.04399 -410.04399 -0.0019332372 -0.0021255251 -0.0019275371 -0.0017466495 -410.04399 0 1129600 -410.04399 -410.04399 9.7329478e-05 0.00062028831 -0.00057150724 0.00024320737 -410.04399 0 1129700 -410.04399 -410.04399 8.2581986e-08 1.4840832e-06 1.5186959e-06 -2.7550331e-06 -410.04399 0 1129800 -410.04399 -410.04399 -2.2981693e-07 -1.1276219e-07 -3.2347999e-07 -2.5320861e-07 -410.04399 0 1129900 -410.04399 -410.04399 5.4239266e-09 6.7667871e-09 9.4905963e-09 1.4396488e-11 -410.04399 0 1129906 -410.04399 -410.04399 -1.3759411e-08 -1.4566467e-08 -7.2487231e-09 -1.9463043e-08 -410.04399 0 Loop time of 0.937455 on 1 procs for 879 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.043186407 -410.043991961 -410.043991961 Force two-norm initial, final = 0.409381 2.19506e-11 Force max component initial, final = 0.384382 1.66623e-11 Final line search alpha, max atom move = 1 1.66623e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81314 | 0.81314 | 0.81314 | 0.0 | 86.74 Neigh | 0.014331 | 0.014331 | 0.014331 | 0.0 | 1.53 Comm | 0.026093 | 0.026093 | 0.026093 | 0.0 | 2.78 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.09 Other | | 0.08286 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1129906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129906 -410.02403 -410.02403 130.29059 25.65242 58.513396 306.70596 -410.02403 0 1130000 -410.02437 -410.02437 3.2114493 1.3443512 -0.40382871 8.6938254 -410.02437 0 1130100 -410.02437 -410.02437 0.36249885 0.53592684 -0.12151165 0.67308135 -410.02437 0 1130200 -410.02437 -410.02437 0.14488907 0.061512679 0.2154026 0.15775193 -410.02437 0 1130300 -410.02437 -410.02437 -0.027885261 -0.049247294 -0.030617833 -0.0037906564 -410.02437 0 1130400 -410.02437 -410.02437 -9.6536511e-05 -0.00077081735 -0.00018190051 0.00066310833 -410.02437 0 1130500 -410.02437 -410.02437 -2.3665188e-06 -0.00010963665 0.00026070069 -0.00015816359 -410.02437 0 1130600 -410.02437 -410.02437 1.0035778e-07 2.7543726e-06 -1.8823745e-06 -5.7092473e-07 -410.02437 0 1130700 -410.02437 -410.02437 1.283678e-08 -5.9228332e-08 6.6178766e-08 3.1559906e-08 -410.02437 0 1130736 -410.02437 -410.02437 6.5866991e-09 -1.5245685e-08 -1.0972463e-08 4.5978245e-08 -410.02437 0 Loop time of 0.919938 on 1 procs for 830 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.024033281 -410.024374724 -410.024374724 Force two-norm initial, final = 0.277691 4.66111e-11 Force max component initial, final = 0.262616 3.93682e-11 Final line search alpha, max atom move = 1 3.93682e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79595 | 0.79595 | 0.79595 | 0.0 | 86.52 Neigh | 0.014724 | 0.014724 | 0.014724 | 0.0 | 1.60 Comm | 0.025859 | 0.025859 | 0.025859 | 0.0 | 2.81 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.09 Other | | 0.0824 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 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 : 1130736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130736 -410.01689 -410.01689 67.166947 23.418979 22.730499 155.35136 -410.01689 0 1130800 -410.01696 -410.01696 0.65469638 0.59437621 0.6257746 0.74393835 -410.01696 0 1130900 -410.01696 -410.01696 0.0017960019 0.17568099 -0.0024950259 -0.16779795 -410.01696 0 1131000 -410.01696 -410.01696 -0.055923632 -0.19872587 0.02950291 0.0014520603 -410.01696 0 1131100 -410.01696 -410.01696 -0.11604112 -0.20224037 -0.30041889 0.1545359 -410.01696 0 1131200 -410.01696 -410.01696 -0.00035773036 -0.011651311 0.018343976 -0.0077658565 -410.01696 0 1131300 -410.01696 -410.01696 -1.0573596e-06 -1.1072252e-05 1.6576325e-05 -8.6761512e-06 -410.01696 0 1131400 -410.01696 -410.01696 -1.0243602e-06 -3.5490642e-07 -1.3087359e-06 -1.4094383e-06 -410.01696 0 1131500 -410.01696 -410.01696 -6.7145825e-09 1.446916e-08 6.1108798e-08 -9.5721706e-08 -410.01696 0 1131552 -410.01696 -410.01696 -3.0715119e-08 -3.4515425e-08 -2.7378741e-08 -3.0251192e-08 -410.01696 0 Loop time of 0.856325 on 1 procs for 816 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.016892233 -410.01696095 -410.01696095 Force two-norm initial, final = 0.138865 5.26915e-11 Force max component initial, final = 0.133033 2.95581e-11 Final line search alpha, max atom move = 1 2.95581e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74535 | 0.74535 | 0.74535 | 0.0 | 87.04 Neigh | 0.0095575 | 0.0095575 | 0.0095575 | 0.0 | 1.12 Comm | 0.023665 | 0.023665 | 0.023665 | 0.0 | 2.76 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.10 Other | | 0.07677 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 1131552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131552 -410.02165 -410.02165 3.6818104 20.82433 -11.152107 1.3732089 -410.02165 0 1131600 -410.02167 -410.02167 -0.53089814 -2.4091534 3.0366754 -2.2202164 -410.02167 0 1131700 -410.02168 -410.02168 -0.43167823 -2.042024 0.29881895 0.44817036 -410.02168 0 1131800 -410.02168 -410.02168 0.43049263 0.6490749 0.030263266 0.61213971 -410.02168 0 1131900 -410.02168 -410.02168 -0.0033830432 0.017925131 0.020120123 -0.048194384 -410.02168 0 1132000 -410.02168 -410.02168 -3.7965629e-06 -3.3903023e-06 -3.5228032e-06 -4.4765833e-06 -410.02168 0 1132084 -410.02168 -410.02168 -2.3340024e-09 6.7255627e-09 -1.2897078e-08 -8.3049214e-10 -410.02168 0 Loop time of 0.557672 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 = -410.021649153 -410.021675428 -410.021675428 Force two-norm initial, final = 0.0321694 1.67754e-11 Force max component initial, final = 0.0178335 1.10449e-11 Final line search alpha, max atom move = 1 1.10449e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48955 | 0.48955 | 0.48955 | 0.0 | 87.78 Neigh | 0.0024548 | 0.0024548 | 0.0024548 | 0.0 | 0.44 Comm | 0.015135 | 0.015135 | 0.015135 | 0.0 | 2.71 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.09 Other | | 0.04993 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4246 ave 4246 max 4246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1132084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132084 -410.03796 -410.03796 -64.314152 8.2402128 -44.584557 -156.59811 -410.03796 0 1132100 -410.03816 -410.03816 13.893374 42.193362 14.426166 -14.939406 -410.03816 0 1132200 -410.03818 -410.03818 2.8672889 3.6607841 1.2144545 3.7266281 -410.03818 0 1132300 -410.03818 -410.03818 0.45238909 1.8043866 -0.15197075 -0.29524861 -410.03818 0 1132400 -410.03818 -410.03818 -0.33163625 -0.34914529 0.58645172 -1.2322152 -410.03818 0 1132500 -410.03818 -410.03818 0.00035609649 -0.018438436 0.0065786227 0.012928102 -410.03818 0 1132600 -410.03818 -410.03818 -0.0077000451 -0.0085385576 -0.0083735532 -0.0061880246 -410.03818 0 1132615 -410.03818 -410.03818 0.00022787449 0.0013658677 0.00020156415 -0.00088380844 -410.03818 0 Loop time of 0.603609 on 1 procs for 531 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.037957677 -410.038178566 -410.038178566 Force two-norm initial, final = 0.154575 1.66742e-06 Force max component initial, final = 0.134107 1.16963e-06 Final line search alpha, max atom move = 1 1.16963e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51785 | 0.51785 | 0.51785 | 0.0 | 85.79 Neigh | 0.01289 | 0.01289 | 0.01289 | 0.0 | 2.14 Comm | 0.017197 | 0.017197 | 0.017197 | 0.0 | 2.85 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.09 Other | | 0.05502 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1132615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132615 -410.06532 -410.06532 -124.34297 12.396822 -75.923864 -309.50187 -410.06532 0 1132700 -410.06594 -410.06594 -3.4408848 -2.1108044 -3.642473 -4.5693769 -410.06594 0 1132800 -410.06594 -410.06594 0.94271463 0.87781152 2.0216097 -0.071277299 -410.06594 0 1132900 -410.06594 -410.06594 -0.12247653 -0.36707979 0.017908183 -0.018257972 -410.06594 0 1133000 -410.06594 -410.06594 -0.028774431 -0.018441823 -0.03865179 -0.02922968 -410.06594 0 1133100 -410.06594 -410.06594 -0.00025040057 -0.00014424264 -0.00033849479 -0.00026846428 -410.06594 0 1133120 -410.06594 -410.06594 -1.4625942e-05 -2.6506626e-05 -1.5796226e-05 -1.5749725e-06 -410.06594 0 Loop time of 0.589758 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 = -410.065319974 -410.065944324 -410.065944324 Force two-norm initial, final = 0.29295 2.65568e-08 Force max component initial, final = 0.265036 2.26955e-08 Final line search alpha, max atom move = 1 2.26955e-08 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48647 | 0.48647 | 0.48647 | 0.0 | 82.49 Neigh | 0.033804 | 0.033804 | 0.033804 | 0.0 | 5.73 Comm | 0.017585 | 0.017585 | 0.017585 | 0.0 | 2.98 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.09 Other | | 0.05122 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133120 -410.10297 -410.10297 -161.89012 59.406161 -102.72411 -442.35242 -410.10297 0 1133200 -410.10411 -410.10411 -24.401099 -9.0900421 -33.898357 -30.214899 -410.10411 0 1133300 -410.10411 -410.10411 0.044763028 0.0057500087 -0.015870673 0.14440975 -410.10411 0 1133400 -410.10411 -410.10411 -0.0022522985 -0.00067848221 -0.0055029433 -0.00057546996 -410.10411 0 1133500 -410.10411 -410.10411 3.9178312e-05 0.0014965696 -0.0013090994 -6.9935314e-05 -410.10411 0 1133594 -410.10411 -410.10411 6.9303559e-09 2.9418663e-09 2.0318666e-10 1.7646015e-08 -410.10411 0 Loop time of 0.551061 on 1 procs for 474 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.102971937 -410.104111799 -410.104111799 Force two-norm initial, final = 0.415978 2.57852e-11 Force max component initial, final = 0.378758 1.51099e-11 Final line search alpha, max atom move = 1 1.51099e-11 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46299 | 0.46299 | 0.46299 | 0.0 | 84.02 Neigh | 0.022697 | 0.022697 | 0.022697 | 0.0 | 4.12 Comm | 0.015979 | 0.015979 | 0.015979 | 0.0 | 2.90 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.10 Other | | 0.04878 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 1133594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133594 -410.14944 -410.14944 -178.42386 133.26259 -124.65903 -543.87513 -410.14944 0 1133600 -410.15064 -410.15064 129.90879 102.82582 204.07385 82.826699 -410.15064 0 1133700 -410.15107 -410.15107 -5.1866238 -20.040907 5.0800774 -0.59904226 -410.15107 0 1133800 -410.15108 -410.15108 3.0631715 3.5570219 5.8114311 -0.17893861 -410.15108 0 1133900 -410.15109 -410.15109 0.12290827 0.34045183 -0.027660226 0.055933194 -410.15109 0 1134000 -410.15109 -410.15109 0.0016012862 0.0014878684 0.001654858 0.0016611321 -410.15109 0 1134100 -410.15109 -410.15109 2.5502067e-06 3.7669328e-07 4.2310078e-06 3.042919e-06 -410.15109 0 1134200 -410.15109 -410.15109 1.1732939e-07 7.3878503e-08 7.7982711e-08 2.0012695e-07 -410.15109 0 1134223 -410.15109 -410.15109 7.3624225e-09 8.4039487e-09 9.3336055e-09 4.3497133e-09 -410.15109 0 Loop time of 0.683843 on 1 procs for 629 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.14943968 -410.151085103 -410.151085103 Force two-norm initial, final = 0.517456 1.69496e-11 Force max component initial, final = 0.46562 7.98965e-12 Final line search alpha, max atom move = 1 7.98965e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5667 | 0.5667 | 0.5667 | 0.0 | 82.87 Neigh | 0.037956 | 0.037956 | 0.037956 | 0.0 | 5.55 Comm | 0.020649 | 0.020649 | 0.020649 | 0.0 | 3.02 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.09 Other | | 0.05777 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1134223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134223 -410.20215 -410.20215 -183.4115 200.6974 -143.10524 -607.82668 -410.20215 0 1134300 -410.20411 -410.20411 -4.3003189 -27.28591 25.562871 -11.177918 -410.20411 0 1134400 -410.20417 -410.20417 0.060457877 1.5130419 0.023937661 -1.3556059 -410.20417 0 1134500 -410.20417 -410.20417 0.67353615 0.71061935 0.97379619 0.33619289 -410.20417 0 1134600 -410.20417 -410.20417 -0.023162563 -0.022736823 -0.023489083 -0.023261783 -410.20417 0 1134700 -410.20417 -410.20417 -1.0623174e-06 -2.5280919e-06 -1.5746994e-06 9.1583924e-07 -410.20417 0 1134800 -410.20417 -410.20417 -2.842827e-08 5.9055869e-09 1.9606104e-10 -9.1386459e-08 -410.20417 0 1134859 -410.20417 -410.20417 -4.6309658e-09 -6.8536721e-09 -3.739024e-09 -3.3002014e-09 -410.20417 0 Loop time of 0.731286 on 1 procs for 636 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.202145712 -410.20416681 -410.20416681 Force two-norm initial, final = 0.588808 1.02959e-11 Force max component initial, final = 0.520287 5.86452e-12 Final line search alpha, max atom move = 1 5.86452e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60363 | 0.60363 | 0.60363 | 0.0 | 82.54 Neigh | 0.042226 | 0.042226 | 0.042226 | 0.0 | 5.77 Comm | 0.021833 | 0.021833 | 0.021833 | 0.0 | 2.99 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.09 Other | | 0.0628 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1134859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134859 -410.25713 -410.25713 -181.6831 241.13627 -158.42226 -627.76329 -410.25713 0 1134900 -410.25918 -410.25918 -18.356982 -20.542006 -35.199025 0.67008558 -410.25918 0 1135000 -410.25926 -410.25926 -1.105948 1.7799989 -1.6259969 -3.471846 -410.25926 0 1135100 -410.25926 -410.25926 -1.1420409 -2.2009539 -0.83961675 -0.38555196 -410.25926 0 1135200 -410.25926 -410.25926 -1.3120344 -2.3145238 -1.2207893 -0.40079004 -410.25926 0 1135300 -410.25926 -410.25926 -0.097161091 -0.066304948 -0.14732569 -0.077852634 -410.25926 0 1135400 -410.25926 -410.25926 -0.0093736351 -0.013786091 -0.0047773198 -0.0095574944 -410.25926 0 1135500 -410.25926 -410.25926 -0.0030528187 0.0024279874 -0.011262081 -0.00032436284 -410.25926 0 1135600 -410.25926 -410.25926 -2.4386197e-06 -4.5171968e-06 -9.4928442e-07 -1.8493778e-06 -410.25926 0 1135700 -410.25926 -410.25926 -2.9049312e-08 -9.4959588e-09 -7.0971927e-08 -6.6800501e-09 -410.25926 0 1135707 -410.25926 -410.25926 -9.1034415e-09 -1.0244262e-08 -4.4916117e-09 -1.2574451e-08 -410.25926 0 Loop time of 0.937071 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 = -410.257125487 -410.259263163 -410.259263163 Force two-norm initial, final = 0.617996 1.58496e-11 Force max component initial, final = 0.537263 1.07633e-11 Final line search alpha, max atom move = 1 1.07633e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78458 | 0.78458 | 0.78458 | 0.0 | 83.73 Neigh | 0.040927 | 0.040927 | 0.040927 | 0.0 | 4.37 Comm | 0.02749 | 0.02749 | 0.02749 | 0.0 | 2.93 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.10 Other | | 0.08301 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 1135707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135707 -410.30894 -410.30894 -165.38643 259.12348 -167.19763 -588.08515 -410.30894 0 1135800 -410.31079 -410.31079 2.3170173 1.5495566 2.9609025 2.4405928 -410.31079 0 1135900 -410.3108 -410.3108 0.023401508 0.079809404 0.053014494 -0.062619375 -410.3108 0 1136000 -410.3108 -410.3108 0.0012806286 0.0095116077 0.022694719 -0.028364441 -410.3108 0 1136100 -410.3108 -410.3108 -7.2295067e-06 -0.0002686177 0.00022858378 1.8345403e-05 -410.3108 0 1136200 -410.3108 -410.3108 -1.4156177e-07 -1.4171942e-07 6.420223e-08 -3.4716813e-07 -410.3108 0 1136258 -410.3108 -410.3108 7.4564568e-09 7.1279742e-09 9.6664247e-09 5.5749714e-09 -410.3108 0 Loop time of 0.589051 on 1 procs for 551 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.308939001 -410.310798869 -410.310798869 Force two-norm initial, final = 0.591766 1.26583e-11 Force max component initial, final = 0.503223 8.27119e-12 Final line search alpha, max atom move = 1 8.27119e-12 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49479 | 0.49479 | 0.49479 | 0.0 | 84.00 Neigh | 0.02559 | 0.02559 | 0.02559 | 0.0 | 4.34 Comm | 0.017163 | 0.017163 | 0.017163 | 0.0 | 2.91 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.09 Other | | 0.05087 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136258 -410.35076 -410.35076 -123.25572 261.41245 -162.24414 -468.93547 -410.35076 0 1136300 -410.35188 -410.35188 -4.1202792 -0.88758429 6.5641011 -18.037354 -410.35188 0 1136400 -410.35193 -410.35193 0.70236762 -0.10022438 0.39061526 1.816712 -410.35193 0 1136500 -410.35193 -410.35193 1.7269409 3.5850487 -0.35338925 1.9491631 -410.35193 0 1136600 -410.35193 -410.35193 0.27156925 0.36266036 0.46500235 -0.01295496 -410.35193 0 1136700 -410.35193 -410.35193 0.0026817189 -0.023304168 0.014982657 0.016366668 -410.35193 0 1136745 -410.35193 -410.35193 -0.00014055917 -0.00071222652 -0.0018798336 0.0021703826 -410.35193 0 Loop time of 0.543359 on 1 procs for 487 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.35075588 -410.35193358 -410.35193358 Force two-norm initial, final = 0.497049 2.94212e-06 Force max component initial, final = 0.401208 1.85719e-06 Final line search alpha, max atom move = 1 1.85719e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45478 | 0.45478 | 0.45478 | 0.0 | 83.70 Neigh | 0.024563 | 0.024563 | 0.024563 | 0.0 | 4.52 Comm | 0.015814 | 0.015814 | 0.015814 | 0.0 | 2.91 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.10 Other | | 0.04755 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136745 -410.37504 -410.37504 -52.639582 245.49279 -140.63354 -262.778 -410.37504 0 1136800 -410.37541 -410.37541 4.5877536 1.6894567 13.767207 -1.6934025 -410.37541 0 1136900 -410.37542 -410.37542 2.698441 6.5353471 1.3335572 0.22641876 -410.37542 0 1137000 -410.37543 -410.37543 2.4017323 1.0390062 6.3341664 -0.16797556 -410.37543 0 1137100 -410.37543 -410.37543 -0.0879975 -0.70915717 0.068851772 0.3763129 -410.37543 0 1137200 -410.37543 -410.37543 0.10376928 -0.64195138 -0.04336725 0.99662648 -410.37543 0 1137300 -410.37543 -410.37543 0.17397127 0.45469256 0.15382233 -0.08660107 -410.37543 0 1137400 -410.37543 -410.37543 -0.15284306 -0.14039454 -0.16074736 -0.15738728 -410.37543 0 1137500 -410.37543 -410.37543 -1.6233597e-05 -3.6926865e-05 8.6235933e-05 -9.800986e-05 -410.37543 0 1137600 -410.37543 -410.37543 -2.1931546e-06 5.1441658e-06 -3.7832936e-06 -7.9403359e-06 -410.37543 0 1137678 -410.37543 -410.37543 -4.2053584e-08 -2.3090138e-08 -6.7612713e-08 -3.54579e-08 -410.37543 0 Loop time of 1.01991 on 1 procs for 933 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.375037955 -410.375428417 -410.375428417 Force two-norm initial, final = 0.338063 8.04942e-11 Force max component initial, final = 0.224801 5.78458e-11 Final line search alpha, max atom move = 1 5.78458e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87823 | 0.87823 | 0.87823 | 0.0 | 86.11 Neigh | 0.019732 | 0.019732 | 0.019732 | 0.0 | 1.93 Comm | 0.028705 | 0.028705 | 0.028705 | 0.0 | 2.81 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.10 Other | | 0.0921 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1137678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137678 -410.37545 -410.37545 37.909778 205.69813 -106.28457 14.315771 -410.37545 0 1137700 -410.3755 -410.3755 8.7235764 4.1236991 1.5105861 20.536444 -410.3755 0 1137800 -410.37551 -410.37551 -0.30236471 -0.41462137 -0.35220156 -0.14027119 -410.37551 0 1137900 -410.37551 -410.37551 -0.024012495 -0.037454225 -0.017232673 -0.017350589 -410.37551 0 1138000 -410.37551 -410.37551 -0.0015066907 -0.0080770835 -0.0028441876 0.006401199 -410.37551 0 1138100 -410.37551 -410.37551 2.7873831e-08 2.4990595e-08 2.7906017e-08 3.0724883e-08 -410.37551 0 1138200 -410.37551 -410.37551 -7.0510922e-09 -1.7813594e-08 6.1169618e-10 -3.951379e-09 -410.37551 0 1138264 -410.37551 -410.37551 -6.2541398e-09 -3.8157835e-08 -7.4336906e-09 2.6829106e-08 -410.37551 0 Loop time of 0.632678 on 1 procs for 586 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.375447212 -410.375506118 -410.375506118 Force two-norm initial, final = 0.200201 4.08344e-11 Force max component initial, final = 0.175962 3.26377e-11 Final line search alpha, max atom move = 1 3.26377e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55179 | 0.55179 | 0.55179 | 0.0 | 87.21 Neigh | 0.0045297 | 0.0045297 | 0.0045297 | 0.0 | 0.72 Comm | 0.01732 | 0.01732 | 0.01732 | 0.0 | 2.74 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.10 Other | | 0.0583 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 1138264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138264 -410.34927 -410.34927 132.66863 141.0392 -67.325673 324.29236 -410.34927 0 1138300 -410.34986 -410.34986 -8.6615914 -1.962251 -18.104887 -5.9176367 -410.34986 0 1138400 -410.34989 -410.34989 0.0846321 0.26398735 -0.57480912 0.56471807 -410.34989 0 1138500 -410.34989 -410.34989 0.20031324 -0.033114301 0.56771486 0.06633915 -410.34989 0 1138600 -410.34989 -410.34989 0.0051366896 0.0086059392 0.0015299673 0.0052741623 -410.34989 0 1138700 -410.34989 -410.34989 -1.550737e-08 -3.6875894e-06 4.0704009e-06 -4.2933355e-07 -410.34989 0 1138795 -410.34989 -410.34989 -4.0261496e-08 -4.7880336e-08 -4.2184822e-08 -3.0719329e-08 -410.34989 0 Loop time of 0.583283 on 1 procs for 531 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.349266768 -410.349886184 -410.349886184 Force two-norm initial, final = 0.324597 6.21068e-11 Force max component initial, final = 0.27742 4.09624e-11 Final line search alpha, max atom move = 1 4.09624e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4959 | 0.4959 | 0.4959 | 0.0 | 85.02 Neigh | 0.017591 | 0.017591 | 0.017591 | 0.0 | 3.02 Comm | 0.01681 | 0.01681 | 0.01681 | 0.0 | 2.88 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.10 Other | | 0.05234 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138795 -410.29864 -410.29864 213.92019 57.458229 -32.561602 616.86393 -410.29864 0 1138800 -410.30007 -410.30007 -182.39941 -204.97258 -142.4607 -199.76494 -410.30007 0 1138900 -410.30062 -410.30062 -1.5164382 -1.9277011 -1.3802683 -1.2413451 -410.30062 0 1139000 -410.30062 -410.30062 -0.89506631 -1.7036783 -3.6365095 2.6549889 -410.30062 0 1139100 -410.30062 -410.30062 -0.0098849084 -0.14816253 0.23458811 -0.11608031 -410.30062 0 1139200 -410.30062 -410.30062 -0.031573644 -0.027440454 -0.029785506 -0.037494971 -410.30062 0 1139260 -410.30062 -410.30062 0.00021642873 -0.00041375671 0.0012027544 -0.00013971152 -410.30062 0 Loop time of 0.507239 on 1 procs for 465 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 = -410.298643826 -410.300621379 -410.300621379 Force two-norm initial, final = 0.562044 1.10404e-06 Force max component initial, final = 0.527757 1.02923e-06 Final line search alpha, max atom move = 1 1.02923e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4224 | 0.4224 | 0.4224 | 0.0 | 83.27 Neigh | 0.025667 | 0.025667 | 0.025667 | 0.0 | 5.06 Comm | 0.014806 | 0.014806 | 0.014806 | 0.0 | 2.92 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.09 Other | | 0.04379 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139260 -410.22951 -410.22951 266.45855 -36.567017 -8.8754099 844.81807 -410.22951 0 1139300 -410.23286 -410.23286 9.4469999 6.5469856 6.0636736 15.730341 -410.23286 0 1139400 -410.23304 -410.23304 -0.027100744 0.29071986 0.16278339 -0.53480548 -410.23304 0 1139500 -410.23304 -410.23304 -0.08584834 -0.78230318 0.2626372 0.26212096 -410.23304 0 1139600 -410.23304 -410.23304 1.015783 0.3765265 1.4203883 1.2504341 -410.23304 0 1139700 -410.23304 -410.23304 0.025449578 0.036957367 0.0040387667 0.0353526 -410.23304 0 1139800 -410.23304 -410.23304 0.00050028128 0.0011564523 -0.0010587717 0.0014031633 -410.23304 0 1139900 -410.23304 -410.23304 4.812977e-06 8.4920638e-06 -3.2418103e-05 3.836497e-05 -410.23304 0 1140000 -410.23304 -410.23304 -1.278069e-08 3.0590276e-08 3.4115966e-08 -1.0304831e-07 -410.23304 0 1140012 -410.23304 -410.23304 -5.1179237e-08 5.6470152e-09 -1.3137491e-07 -2.780982e-08 -410.23304 0 Loop time of 0.821061 on 1 procs for 752 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.229506408 -410.233035999 -410.233035999 Force two-norm initial, final = 0.765585 3.56031e-10 Force max component initial, final = 0.722901 1.1244e-10 Final line search alpha, max atom move = 1 1.1244e-10 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69608 | 0.69608 | 0.69608 | 0.0 | 84.78 Neigh | 0.027524 | 0.027524 | 0.027524 | 0.0 | 3.35 Comm | 0.023627 | 0.023627 | 0.023627 | 0.0 | 2.88 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.10 Other | | 0.07285 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1140012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140012 -410.14896 -410.14896 286.26571 -129.66097 1.6805772 986.77751 -410.14896 0 1140100 -410.15356 -410.15356 -9.4542906 -35.572214 -9.3373931 16.546736 -410.15356 0 1140200 -410.15362 -410.15362 0.18695134 0.085107133 0.066912987 0.40883389 -410.15362 0 1140300 -410.15362 -410.15362 -0.083484004 -0.064311442 -0.067559415 -0.11858116 -410.15362 0 1140400 -410.15362 -410.15362 0.21973517 0.1755451 0.26158589 0.22207452 -410.15362 0 1140500 -410.15362 -410.15362 -0.0013376762 0.0017835884 0.00038714832 -0.0061837654 -410.15362 0 1140600 -410.15362 -410.15362 -5.0315737e-05 -7.2593758e-05 -4.5919136e-05 -3.2434317e-05 -410.15362 0 1140700 -410.15362 -410.15362 4.9899581e-05 4.0231616e-05 5.2209494e-05 5.7257633e-05 -410.15362 0 1140800 -410.15362 -410.15362 4.9360167e-08 6.1765691e-08 4.949634e-08 3.6818469e-08 -410.15362 0 1140883 -410.15362 -410.15362 5.8005612e-09 4.7889896e-09 -4.4799256e-09 1.709262e-08 -410.15362 0 Loop time of 0.925572 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 = -410.148960012 -410.153622081 -410.153622081 Force two-norm initial, final = 0.900065 1.60089e-11 Force max component initial, final = 0.844546 1.4626e-11 Final line search alpha, max atom move = 1 1.4626e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77498 | 0.77498 | 0.77498 | 0.0 | 83.73 Neigh | 0.041256 | 0.041256 | 0.041256 | 0.0 | 4.46 Comm | 0.027561 | 0.027561 | 0.027561 | 0.0 | 2.98 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.09 Other | | 0.08078 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 85 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 : 1140883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140883 -410.06342 -410.06342 288.07701 -199.05815 6.1915542 1057.0976 -410.06342 0 1140900 -410.06801 -410.06801 7.104958 -23.339393 -18.952671 63.606938 -410.06801 0 1141000 -410.06859 -410.06859 18.804998 54.667327 -2.5084656 4.2561331 -410.06859 0 1141100 -410.0686 -410.0686 -0.43839238 1.8236142 0.59759144 -3.7363828 -410.0686 0 1141200 -410.0686 -410.0686 0.52189436 0.090871262 0.99757449 0.47723734 -410.0686 0 1141300 -410.0686 -410.0686 -0.01886457 0.024927318 -0.10669971 0.025178681 -410.0686 0 1141400 -410.0686 -410.0686 -0.001433038 -0.0017028712 -0.001236537 -0.0013597058 -410.0686 0 1141500 -410.0686 -410.0686 -2.0737466e-06 6.2107515e-06 -9.6528742e-07 -1.1466704e-05 -410.0686 0 1141600 -410.0686 -410.0686 -1.9412767e-06 -2.0584879e-06 -1.8060169e-06 -1.9593253e-06 -410.0686 0 1141700 -410.0686 -410.0686 1.2522455e-07 2.2262837e-07 7.9115256e-08 7.3930018e-08 -410.0686 0 1141755 -410.0686 -410.0686 2.1884848e-09 2.8986662e-09 -2.3733018e-09 6.0400901e-09 -410.0686 0 Loop time of 0.957219 on 1 procs for 872 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.063421474 -410.068603224 -410.068603224 Force two-norm initial, final = 0.971122 8.24449e-12 Force max component initial, final = 0.90493 5.16952e-12 Final line search alpha, max atom move = 1 5.16952e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79659 | 0.79659 | 0.79659 | 0.0 | 83.22 Neigh | 0.046289 | 0.046289 | 0.046289 | 0.0 | 4.84 Comm | 0.02845 | 0.02845 | 0.02845 | 0.0 | 2.97 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.09 Other | | 0.08482 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1141755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141755 -409.97848 -409.97848 290.33592 -221.62064 14.518921 1078.1095 -409.97848 0 1141800 -409.98355 -409.98355 -29.3247 -18.910758 -38.069239 -30.994105 -409.98355 0 1141900 -409.98366 -409.98366 8.5195177 3.986043 -0.061408933 21.633919 -409.98366 0 1142000 -409.98367 -409.98367 1.1080665 3.6458867 -0.62300473 0.30131758 -409.98367 0 1142100 -409.98367 -409.98367 1.2718314 -1.2539476 1.7453028 3.3241389 -409.98367 0 1142200 -409.98367 -409.98367 0.06359267 0.068456118 -0.022972588 0.14529448 -409.98367 0 1142300 -409.98367 -409.98367 5.9624582e-05 -0.0010056207 0.00063262045 0.00055187398 -409.98367 0 1142400 -409.98367 -409.98367 0.00017919118 0.00018173817 8.4260626e-05 0.00027157475 -409.98367 0 1142500 -409.98367 -409.98367 2.7774676e-06 3.0935163e-06 2.7833572e-06 2.4555291e-06 -409.98367 0 1142600 -409.98367 -409.98367 3.2360224e-09 1.0369848e-09 2.7149046e-09 5.9561778e-09 -409.98367 0 1142610 -409.98367 -409.98367 8.8008441e-10 2.1826098e-09 -1.8755877e-12 4.5951898e-10 -409.98367 0 Loop time of 0.959778 on 1 procs for 855 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.978480732 -409.98366771 -409.98366771 Force two-norm initial, final = 0.991518 3.14223e-12 Force max component initial, final = 0.923129 1.86975e-12 Final line search alpha, max atom move = 1 1.86975e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81266 | 0.81266 | 0.81266 | 0.0 | 84.67 Neigh | 0.032131 | 0.032131 | 0.032131 | 0.0 | 3.35 Comm | 0.027688 | 0.027688 | 0.027688 | 0.0 | 2.88 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.09 Other | | 0.08621 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 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 : 1142610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142610 -410.01834 -410.01834 -147.09497 -47.727087 73.344828 -466.90266 -410.01834 0 1142700 -410.01927 -410.01927 -3.5578123 -4.6076547 -1.2030752 -4.862707 -410.01927 0 1142800 -410.01928 -410.01928 0.16133693 0.72395193 -0.35523378 0.11529265 -410.01928 0 1142900 -410.01928 -410.01928 0.050609218 0.02097891 -0.053727338 0.18457608 -410.01928 0 1143000 -410.01928 -410.01928 -0.059575688 -0.2191696 -0.072531776 0.11297431 -410.01928 0 1143035 -410.01928 -410.01928 0.062218142 0.079153061 0.051524067 0.055977297 -410.01928 0 Loop time of 0.491513 on 1 procs for 425 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.018344306 -410.019276684 -410.019276684 Force two-norm initial, final = 0.424074 0.000110653 Force max component initial, final = 0.39988 6.77824e-05 Final line search alpha, max atom move = 1 6.77824e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39715 | 0.39715 | 0.39715 | 0.0 | 80.80 Neigh | 0.035071 | 0.035071 | 0.035071 | 0.0 | 7.14 Comm | 0.015528 | 0.015528 | 0.015528 | 0.0 | 3.16 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.09 Other | | 0.04324 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 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 : 1143035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143035 -409.93657 -409.93657 279.15113 -209.27926 33.01653 1013.7161 -409.93657 0 1143100 -409.94097 -409.94097 -3.95067 -13.348681 -4.2838239 5.7804955 -409.94097 0 1143200 -409.94104 -409.94104 5.3681504 8.4161462 5.3072836 2.3810213 -409.94104 0 1143300 -409.94104 -409.94104 -1.3045301 -1.9505387 0.63197377 -2.5950253 -409.94104 0 1143400 -409.94104 -409.94104 -0.14205161 -0.32858318 -1.6944248 1.5968532 -409.94104 0 1143500 -409.94104 -409.94104 0.0070461992 0.0054420746 -0.017021386 0.032717909 -409.94104 0 1143600 -409.94104 -409.94104 0.0064639817 0.0069891124 0.0051845112 0.0072183215 -409.94104 0 1143700 -409.94104 -409.94104 3.4728887e-05 0.000148155 0.00017150114 -0.00021546948 -409.94104 0 1143800 -409.94104 -409.94104 1.0811427e-07 3.6391724e-08 1.7730135e-07 1.1064975e-07 -409.94104 0 1143849 -409.94104 -409.94104 -1.2221323e-09 1.2346547e-09 -3.6403323e-09 -1.2607191e-09 -409.94104 0 Loop time of 0.858835 on 1 procs for 814 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.936569962 -409.941041005 -409.941041005 Force two-norm initial, final = 0.931177 4.68472e-12 Force max component initial, final = 0.86809 3.11803e-12 Final line search alpha, max atom move = 1 3.11803e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72486 | 0.72486 | 0.72486 | 0.0 | 84.40 Neigh | 0.033884 | 0.033884 | 0.033884 | 0.0 | 3.95 Comm | 0.024822 | 0.024822 | 0.024822 | 0.0 | 2.89 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.10 Other | | 0.07429 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1143849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143849 -409.86709 -409.86709 280.51234 -157.09411 39.666205 958.96493 -409.86709 0 1143900 -409.87085 -409.87085 -6.0770618 -12.368671 8.7969471 -14.659462 -409.87085 0 1144000 -409.87094 -409.87094 -3.3414942 -11.648627 -1.3499771 2.9741213 -409.87094 0 1144100 -409.87094 -409.87094 -0.6822921 0.18625604 -0.48298453 -1.7501478 -409.87094 0 1144200 -409.87094 -409.87094 -0.27532434 -0.43886996 -0.22736322 -0.15973985 -409.87094 0 1144300 -409.87094 -409.87094 0.0092655425 -0.0061730785 -0.058928401 0.092898107 -409.87094 0 1144400 -409.87094 -409.87094 0.049223998 -0.043602905 0.066636215 0.12463868 -409.87094 0 1144500 -409.87094 -409.87094 0.0031516995 -0.0025347205 -0.00086569328 0.012855512 -409.87094 0 1144600 -409.87094 -409.87094 -0.00076007962 -6.1741629e-05 0.0004288818 -0.002647379 -409.87094 0 1144700 -409.87094 -409.87094 5.0632094e-09 2.6498552e-08 -1.5448826e-08 4.1399027e-09 -409.87094 0 1144800 -409.87094 -409.87094 -2.9434126e-09 -3.3974455e-09 -5.0382407e-09 -3.9455167e-10 -409.87094 0 1144825 -409.87094 -409.87094 4.5462637e-09 5.8483594e-09 2.5004099e-09 5.2900218e-09 -409.87094 0 Loop time of 1.05527 on 1 procs for 976 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.867089619 -409.870941183 -409.870941183 Force two-norm initial, final = 0.872745 8.24826e-12 Force max component initial, final = 0.8214 5.01141e-12 Final line search alpha, max atom move = 1 5.01141e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90087 | 0.90087 | 0.90087 | 0.0 | 85.37 Neigh | 0.029155 | 0.029155 | 0.029155 | 0.0 | 2.76 Comm | 0.029908 | 0.029908 | 0.029908 | 0.0 | 2.83 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.09 Other | | 0.09415 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 1144825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144825 -409.80873 -409.80873 262.38105 -101.90235 35.410835 853.63468 -409.80873 0 1144900 -409.81169 -409.81169 -7.0674373 -23.023815 34.755493 -32.93399 -409.81169 0 1145000 -409.81171 -409.81171 -1.3554693 -2.2681778 -2.0181163 0.21988629 -409.81171 0 1145100 -409.81171 -409.81171 0.05441846 0.24693985 -0.070053158 -0.013631312 -409.81171 0 1145200 -409.81171 -409.81171 -0.045347459 -0.066080978 -0.021146871 -0.048814526 -409.81171 0 1145300 -409.81171 -409.81171 -0.00092867792 -0.0011435418 -0.00052893029 -0.0011135617 -409.81171 0 1145324 -409.81171 -409.81171 -0.0038740793 -0.0035667477 -0.005453488 -0.0026020022 -409.81171 0 Loop time of 0.583289 on 1 procs for 499 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 = -409.808734713 -409.811707143 -409.811707143 Force two-norm initial, final = 0.770954 6.20317e-06 Force max component initial, final = 0.73136 4.67342e-06 Final line search alpha, max atom move = 1 4.67342e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48395 | 0.48395 | 0.48395 | 0.0 | 82.97 Neigh | 0.030131 | 0.030131 | 0.030131 | 0.0 | 5.17 Comm | 0.017329 | 0.017329 | 0.017329 | 0.0 | 2.97 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.09 Other | | 0.05124 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4225 ave 4225 max 4225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1145324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145324 -409.76222 -409.76222 221.96609 -64.691779 21.870581 708.71946 -409.76222 0 1145400 -409.76422 -409.76422 -10.248622 -22.235072 -6.3287938 -2.1820006 -409.76422 0 1145500 -409.76423 -409.76423 0.55488173 0.89156076 0.33919485 0.43388959 -409.76423 0 1145600 -409.76423 -409.76423 0.079998551 -0.04929275 0.30390698 -0.014618579 -409.76423 0 1145700 -409.76423 -409.76423 0.17909335 0.30665391 -0.077105984 0.30773214 -409.76423 0 1145800 -409.76423 -409.76423 0.03753516 0.068545074 0.051357141 -0.0072967356 -409.76423 0 1145900 -409.76423 -409.76423 -6.2056121e-05 0.0003418016 0.0029637612 -0.0034917312 -409.76423 0 1146000 -409.76423 -409.76423 -3.435048e-05 -9.6368114e-06 -4.520038e-05 -4.8214247e-05 -409.76423 0 1146100 -409.76423 -409.76423 -3.319276e-11 -2.0923598e-08 8.6382184e-09 1.2185801e-08 -409.76423 0 1146128 -409.76423 -409.76423 3.017786e-09 1.5227652e-09 9.7701588e-09 -2.2395661e-09 -409.76423 0 Loop time of 0.883804 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 = -409.762218406 -409.764232735 -409.764232735 Force two-norm initial, final = 0.637149 9.30958e-12 Force max component initial, final = 0.607345 8.37443e-12 Final line search alpha, max atom move = 1 8.37443e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75835 | 0.75835 | 0.75835 | 0.0 | 85.80 Neigh | 0.02027 | 0.02027 | 0.02027 | 0.0 | 2.29 Comm | 0.025022 | 0.025022 | 0.025022 | 0.0 | 2.83 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.10 Other | | 0.0791 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146128 -409.72723 -409.72723 168.36797 -46.139386 7.0774616 544.16583 -409.72723 0 1146200 -409.72838 -409.72838 37.390321 26.944881 53.777332 31.448751 -409.72838 0 1146300 -409.7284 -409.7284 1.0572479 3.1320773 -0.29445123 0.33411765 -409.7284 0 1146400 -409.7284 -409.7284 -0.078009345 -0.082989341 -0.030219653 -0.12081904 -409.7284 0 1146416 -409.7284 -409.7284 -0.16166145 -0.045437762 -0.2577065 -0.18184008 -409.7284 0 Loop time of 0.32966 on 1 procs for 288 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.727232296 -409.728398039 -409.728398039 Force two-norm initial, final = 0.48792 0.00027484 Force max component initial, final = 0.466423 0.000220927 Final line search alpha, max atom move = 1 0.000220927 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26861 | 0.26861 | 0.26861 | 0.0 | 81.48 Neigh | 0.022734 | 0.022734 | 0.022734 | 0.0 | 6.90 Comm | 0.010104 | 0.010104 | 0.010104 | 0.0 | 3.06 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.09 Other | | 0.02786 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1146416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146416 -409.70378 -409.70378 113.25962 -32.884484 -1.32344 373.9868 -409.70378 0 1146500 -409.70431 -409.70431 -8.7716867 -8.2431929 -10.049623 -8.0222441 -409.70431 0 1146600 -409.70431 -409.70431 -3.698795 -5.0871369 -3.5023672 -2.5068809 -409.70431 0 1146700 -409.70432 -409.70432 -2.8373756 -3.3897484 -3.3147773 -1.8076012 -409.70432 0 1146800 -409.70432 -409.70432 0.0983728 -0.83230219 0.70048098 0.42693961 -409.70432 0 1146900 -409.70432 -409.70432 -2.4559967e-05 -1.6972658e-05 -0.00011230829 5.5601041e-05 -409.70432 0 1147000 -409.70432 -409.70432 -4.2186708e-05 -8.8262135e-05 1.8781049e-06 -4.0176093e-05 -409.70432 0 1147100 -409.70432 -409.70432 -2.2708539e-07 -2.2070528e-07 -2.0088423e-07 -2.5966667e-07 -409.70432 0 1147132 -409.70432 -409.70432 1.3910092e-09 1.9751675e-09 -4.9879033e-09 7.1857636e-09 -409.70432 0 Loop time of 0.757864 on 1 procs for 716 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 = -409.703784937 -409.70431702 -409.70431702 Force two-norm initial, final = 0.334452 1.05432e-11 Force max component initial, final = 0.320606 6.15984e-12 Final line search alpha, max atom move = 1 6.15984e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65219 | 0.65219 | 0.65219 | 0.0 | 86.06 Neigh | 0.016286 | 0.016286 | 0.016286 | 0.0 | 2.15 Comm | 0.021499 | 0.021499 | 0.021499 | 0.0 | 2.84 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.10 Other | | 0.06704 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147132 -409.6927 -409.6927 64.413946 -10.223134 -1.686091 205.15106 -409.6927 0 1147200 -409.69284 -409.69284 1.8419102 -1.8412056 3.085678 4.2812581 -409.69284 0 1147300 -409.69284 -409.69284 -0.36716663 -1.344193 0.52829347 -0.28560037 -409.69284 0 1147400 -409.69284 -409.69284 0.052649945 -0.89914133 -0.023321618 1.0804128 -409.69284 0 1147500 -409.69284 -409.69284 0.76924848 -0.12500298 0.7923865 1.6403619 -409.69284 0 1147600 -409.69284 -409.69284 0.0023706408 0.0012939102 -0.0057458092 0.011563821 -409.69284 0 1147700 -409.69284 -409.69284 0.00401038 0.0075214493 0.0040610794 0.00044861119 -409.69284 0 1147800 -409.69284 -409.69284 -4.1238971e-05 -2.4596847e-05 -2.6433273e-05 -7.2686792e-05 -409.69284 0 1147900 -409.69284 -409.69284 -1.1160619e-07 -6.2973358e-06 6.4981937e-06 -5.3567639e-07 -409.69284 0 1147960 -409.69284 -409.69284 -9.2515985e-09 -9.5885334e-09 -1.1986324e-08 -6.1799377e-09 -409.69284 0 Loop time of 0.922275 on 1 procs for 828 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 = -409.692696476 -409.692843614 -409.692843614 Force two-norm initial, final = 0.181941 1.6417e-11 Force max component initial, final = 0.175888 1.02773e-11 Final line search alpha, max atom move = 1 1.02773e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79994 | 0.79994 | 0.79994 | 0.0 | 86.74 Neigh | 0.012285 | 0.012285 | 0.012285 | 0.0 | 1.33 Comm | 0.025751 | 0.025751 | 0.025751 | 0.0 | 2.79 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.09 Other | | 0.08326 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1147960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147960 -409.6947 -409.6947 22.304944 26.697269 1.5988677 38.618695 -409.6947 0 1148000 -409.69471 -409.69471 0.071231687 -0.10581429 -0.7194678 1.0389772 -409.69471 0 1148100 -409.69471 -409.69471 -0.31916358 0.063920416 -0.58972905 -0.43168212 -409.69471 0 1148200 -409.69471 -409.69471 -0.21397768 -0.51909018 -0.35751479 0.23467192 -409.69471 0 1148300 -409.69471 -409.69471 -0.18384416 -0.34473751 -0.1022164 -0.10457857 -409.69471 0 1148344 -409.69471 -409.69471 -0.0038224695 0.0035075286 -0.025037208 0.010062271 -409.69471 0 Loop time of 0.410309 on 1 procs for 384 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.694698989 -409.694710335 -409.694710335 Force two-norm initial, final = 0.0422988 5.09376e-05 Force max component initial, final = 0.0331119 2.14676e-05 Final line search alpha, max atom move = 1 2.14676e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35785 | 0.35785 | 0.35785 | 0.0 | 87.21 Neigh | 0.0038776 | 0.0038776 | 0.0038776 | 0.0 | 0.95 Comm | 0.011326 | 0.011326 | 0.011326 | 0.0 | 2.76 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.10 Other | | 0.03675 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1148344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148344 -409.70936 -409.70936 -24.376037 54.104925 4.0080154 -131.24105 -409.70936 0 1148400 -409.70948 -409.70948 0.86693916 -3.5199312 4.8072606 1.3134881 -409.70948 0 1148500 -409.70948 -409.70948 0.13261237 0.199095 -0.088167571 0.28690968 -409.70948 0 1148600 -409.70948 -409.70948 0.047065009 0.035274135 0.0075047913 0.098416099 -409.70948 0 1148700 -409.70948 -409.70948 0.00060752387 -0.02630423 -0.022183741 0.050310542 -409.70948 0 1148800 -409.70948 -409.70948 2.1691147e-07 -9.3352604e-06 -8.5788413e-07 1.0843879e-05 -409.70948 0 1148900 -409.70948 -409.70948 3.5549927e-09 -1.0638452e-06 -1.5993087e-06 2.6738188e-06 -409.70948 0 1149000 -409.70948 -409.70948 5.2617553e-08 3.0511754e-08 8.1818857e-08 4.5522049e-08 -409.70948 0 1149069 -409.70948 -409.70948 8.6587829e-09 2.1777587e-08 -1.123332e-08 1.5432081e-08 -409.70948 0 Loop time of 0.780447 on 1 procs for 725 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.709356633 -409.709477788 -409.709477788 Force two-norm initial, final = 0.130654 2.5403e-11 Force max component initial, final = 0.112529 1.86715e-11 Final line search alpha, max atom move = 1 1.86715e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68224 | 0.68224 | 0.68224 | 0.0 | 87.42 Neigh | 0.0060942 | 0.0060942 | 0.0060942 | 0.0 | 0.78 Comm | 0.021348 | 0.021348 | 0.021348 | 0.0 | 2.74 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.10 Other | | 0.06986 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1149069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149069 -409.73534 -409.73534 -83.04711 59.218954 1.5065992 -309.86688 -409.73534 0 1149100 -409.7358 -409.7358 -11.680552 13.509649 -33.417782 -15.133522 -409.7358 0 1149200 -409.73582 -409.73582 -7.9876262 -4.4813368 -3.927309 -15.554233 -409.73582 0 1149300 -409.73583 -409.73583 -0.4989175 -0.49308488 0.046959717 -1.0506273 -409.73583 0 1149400 -409.73583 -409.73583 0.0043942024 0.081945009 0.26383384 -0.33259624 -409.73583 0 1149500 -409.73583 -409.73583 0.0014379052 0.0019830125 0.00051056921 0.0018201337 -409.73583 0 1149504 -409.73583 -409.73583 -0.0017217312 -0.001793533 -0.0017807266 -0.0015909339 -409.73583 0 Loop time of 0.492437 on 1 procs for 435 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.735340494 -409.735831525 -409.735831525 Force two-norm initial, final = 0.285318 2.8595e-06 Force max component initial, final = 0.265679 1.53758e-06 Final line search alpha, max atom move = 1 1.53758e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40048 | 0.40048 | 0.40048 | 0.0 | 81.33 Neigh | 0.035527 | 0.035527 | 0.035527 | 0.0 | 7.21 Comm | 0.014903 | 0.014903 | 0.014903 | 0.0 | 3.03 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.09 Other | | 0.04101 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 1149504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149504 -409.77184 -409.77184 -149.69404 56.671068 -8.752953 -497.00025 -409.77184 0 1149600 -409.77298 -409.77298 4.3249404 12.902064 0.66652058 -0.59376369 -409.77298 0 1149700 -409.77298 -409.77298 -0.31669756 -0.51268545 -0.034951359 -0.40245587 -409.77298 0 1149800 -409.77298 -409.77298 -0.13964902 -0.16660823 -0.15079967 -0.10153916 -409.77298 0 1149900 -409.77298 -409.77298 -0.00021376975 0.01215755 -0.0057835824 -0.0070152764 -409.77298 0 1150000 -409.77298 -409.77298 -0.00060056245 -0.00080739711 0.00037252881 -0.0013668191 -409.77298 0 1150100 -409.77298 -409.77298 -1.1731342e-05 -1.7620525e-05 -6.9353553e-06 -1.0638147e-05 -409.77298 0 1150200 -409.77298 -409.77298 -4.8308595e-08 -3.9862353e-08 -6.5150143e-08 -3.991329e-08 -409.77298 0 1150268 -409.77298 -409.77298 -2.7161023e-09 -8.1894327e-09 -4.1128771e-09 4.1540028e-09 -409.77298 0 Loop time of 0.842219 on 1 procs for 764 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 = -409.771836908 -409.772978852 -409.772978852 Force two-norm initial, final = 0.449368 1.04125e-11 Force max component initial, final = 0.426091 7.01965e-12 Final line search alpha, max atom move = 1 7.01965e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72089 | 0.72089 | 0.72089 | 0.0 | 85.59 Neigh | 0.022526 | 0.022526 | 0.022526 | 0.0 | 2.67 Comm | 0.023963 | 0.023963 | 0.023963 | 0.0 | 2.85 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.09 Other | | 0.07389 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4225 ave 4225 max 4225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 1150268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150268 -409.81928 -409.81928 -216.18221 59.707857 -24.531079 -683.72341 -409.81928 0 1150300 -409.82119 -409.82119 -6.2608565 -1.8483207 -17.728836 0.79458749 -409.82119 0 1150400 -409.82133 -409.82133 -1.9826563 -1.7962489 -4.3650795 0.21335967 -409.82133 0 1150500 -409.82133 -409.82133 -3.8939756 -5.8714467 -3.4804196 -2.3300604 -409.82133 0 1150600 -409.82134 -409.82134 0.52736021 0.7559949 0.99375256 -0.16766681 -409.82134 0 1150700 -409.82134 -409.82134 -0.097157273 -0.37512912 0.46677579 -0.38311849 -409.82134 0 1150800 -409.82134 -409.82134 -0.00074058173 -0.0027374054 -0.0029517881 0.0034674483 -409.82134 0 1150900 -409.82134 -409.82134 -8.2843786e-06 -0.00012534767 -0.00011042785 0.00021092238 -409.82134 0 1151000 -409.82134 -409.82134 -3.092023e-08 2.124005e-07 -2.3385825e-07 -7.130294e-08 -409.82134 0 1151100 -409.82134 -409.82134 -2.3156288e-08 -2.6118829e-08 -2.3521155e-08 -1.9828881e-08 -409.82134 0 1151131 -409.82134 -409.82134 8.3308102e-09 4.643228e-08 -5.4653745e-09 -1.5974475e-08 -409.82134 0 Loop time of 0.968049 on 1 procs for 863 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.819275006 -409.821336369 -409.821336369 Force two-norm initial, final = 0.614341 4.95031e-11 Force max component initial, final = 0.586089 3.9791e-11 Final line search alpha, max atom move = 1 3.9791e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82447 | 0.82447 | 0.82447 | 0.0 | 85.17 Neigh | 0.030478 | 0.030478 | 0.030478 | 0.0 | 3.15 Comm | 0.027383 | 0.027383 | 0.027383 | 0.0 | 2.83 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.09 Other | | 0.08461 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 1151131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151131 -409.87848 -409.87848 -266.83104 81.416865 -37.486819 -844.42318 -409.87848 0 1151200 -409.88155 -409.88155 -4.244845 -4.4956068 -3.696255 -4.5426732 -409.88155 0 1151300 -409.88158 -409.88158 2.9493308 1.0914066 6.4874819 1.269104 -409.88158 0 1151400 -409.88158 -409.88158 0.078261508 0.10325315 0.057950636 0.073580735 -409.88158 0 1151500 -409.88158 -409.88158 1.2846008e-05 0.0035087714 -0.0047633251 0.0012930917 -409.88158 0 1151600 -409.88158 -409.88158 -3.6085923e-07 8.9524943e-08 -9.3018107e-07 -2.4192155e-07 -409.88158 0 1151700 -409.88158 -409.88158 -1.3421815e-08 -2.8435039e-08 -7.5061828e-09 -4.3242237e-09 -409.88158 0 1151715 -409.88158 -409.88158 6.4855459e-09 1.9693993e-10 1.1057435e-08 8.2022631e-09 -409.88158 0 Loop time of 0.651559 on 1 procs for 584 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.878477461 -409.881580388 -409.881580388 Force two-norm initial, final = 0.758215 1.23191e-11 Force max component initial, final = 0.723693 9.47405e-12 Final line search alpha, max atom move = 1 9.47405e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55009 | 0.55009 | 0.55009 | 0.0 | 84.43 Neigh | 0.025422 | 0.025422 | 0.025422 | 0.0 | 3.90 Comm | 0.018897 | 0.018897 | 0.018897 | 0.0 | 2.90 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.10 Other | | 0.05638 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 1151715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151715 -409.94907 -409.94907 -290.55038 121.7481 -40.265194 -953.13404 -409.94907 0 1151800 -409.95306 -409.95306 3.9750364 -4.5339409 4.1937479 12.265302 -409.95306 0 1151900 -409.95308 -409.95308 0.55296394 1.6952804 0.6332054 -0.669594 -409.95308 0 1152000 -409.95308 -409.95308 0.39892506 0.41655565 0.57628271 0.20393682 -409.95308 0 1152079 -409.95308 -409.95308 -0.00028763203 -0.0010682555 0.0014622647 -0.0012569053 -409.95308 0 Loop time of 0.445144 on 1 procs for 364 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.949070305 -409.953083396 -409.953083396 Force two-norm initial, final = 0.858776 3.76602e-06 Force max component initial, final = 0.816654 1.25255e-06 Final line search alpha, max atom move = 1 1.25255e-06 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3566 | 0.3566 | 0.3566 | 0.0 | 80.11 Neigh | 0.037186 | 0.037186 | 0.037186 | 0.0 | 8.35 Comm | 0.013572 | 0.013572 | 0.013572 | 0.0 | 3.05 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.09 Other | | 0.0373 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152079 -410.02853 -410.02853 -290.47071 164.01388 -33.008744 -1002.4173 -410.02853 0 1152100 -410.03277 -410.03277 65.573698 69.622871 109.9568 17.141421 -410.03277 0 1152200 -410.03313 -410.03313 0.96557958 -1.8639686 -1.2344566 5.995164 -410.03313 0 1152300 -410.03313 -410.03313 -1.1690954 -1.4874551 -0.20783448 -1.8119966 -410.03313 0 1152400 -410.03313 -410.03313 -0.21345469 -0.25879147 -0.13044169 -0.25113091 -410.03313 0 1152500 -410.03313 -410.03313 -0.059674296 -0.041850503 -0.10438736 -0.032785024 -410.03313 0 1152600 -410.03313 -410.03313 0.021519338 0.023008342 0.047786594 -0.0062369212 -410.03313 0 1152700 -410.03313 -410.03313 -0.00032716276 -0.0001723719 0.0017102604 -0.0025193768 -410.03313 0 1152800 -410.03313 -410.03313 2.8668846e-06 4.8044402e-08 7.3282906e-06 1.2243187e-06 -410.03313 0 1152871 -410.03313 -410.03313 -1.3437066e-08 -1.0578626e-08 -3.538924e-08 5.6566684e-09 -410.03313 0 Loop time of 0.847919 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 = -410.028531304 -410.033127338 -410.033127338 Force two-norm initial, final = 0.908696 3.43338e-11 Force max component initial, final = 0.858648 3.03061e-11 Final line search alpha, max atom move = 1 3.03061e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71775 | 0.71775 | 0.71775 | 0.0 | 84.65 Neigh | 0.032533 | 0.032533 | 0.032533 | 0.0 | 3.84 Comm | 0.024651 | 0.024651 | 0.024651 | 0.0 | 2.91 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.09 Other | | 0.07208 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152871 -410.11245 -410.11245 -278.14345 187.65731 -22.751282 -999.33637 -410.11245 0 1152900 -410.11691 -410.11691 63.15683 -21.032241 40.732762 169.76997 -410.11691 0 1153000 -410.11721 -410.11721 -2.0097976 -2.1881854 -0.91834735 -2.92286 -410.11721 0 1153100 -410.11722 -410.11722 0.52043312 0.38006392 0.93433037 0.24690508 -410.11722 0 1153200 -410.11722 -410.11722 -0.46470237 -0.70991919 -0.25946265 -0.42472528 -410.11722 0 1153300 -410.11722 -410.11722 -0.022954281 -0.054797081 0.0110577 -0.025123462 -410.11722 0 1153400 -410.11722 -410.11722 -4.6013621e-05 -0.00016352451 7.1407342e-05 -4.5923695e-05 -410.11722 0 1153500 -410.11722 -410.11722 1.3796468e-07 8.9713257e-08 1.6777563e-07 1.5640516e-07 -410.11722 0 1153525 -410.11722 -410.11722 -2.4703364e-08 -1.0814313e-08 6.062382e-09 -6.9358161e-08 -410.11722 0 Loop time of 0.751423 on 1 procs for 654 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.11244943 -410.117217563 -410.117217563 Force two-norm initial, final = 0.911023 6.4472e-11 Force max component initial, final = 0.855783 5.94079e-11 Final line search alpha, max atom move = 1 5.94079e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62157 | 0.62157 | 0.62157 | 0.0 | 82.72 Neigh | 0.043093 | 0.043093 | 0.043093 | 0.0 | 5.73 Comm | 0.021852 | 0.021852 | 0.021852 | 0.0 | 2.91 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.09 Other | | 0.06408 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 1153525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153525 -410.19524 -410.19524 -265.82016 172.98963 -18.357693 -952.09243 -410.19524 0 1153600 -410.1997 -410.1997 11.830277 1.4409028 19.798338 14.251591 -410.1997 0 1153700 -410.19973 -410.19973 -2.2767636 -1.8687144 -1.9423671 -3.0192094 -410.19973 0 1153800 -410.19973 -410.19973 -0.82883672 -2.5048285 -0.20737403 0.22569232 -410.19973 0 1153900 -410.19973 -410.19973 0.0097566676 -0.066276233 -0.19649899 0.29204523 -410.19973 0 1154000 -410.19973 -410.19973 -0.065733002 -0.03252328 -0.073935186 -0.090740541 -410.19973 0 1154100 -410.19973 -410.19973 0.0054033864 0.010018561 -0.0082440353 0.014435633 -410.19973 0 1154200 -410.19973 -410.19973 -0.00061889965 -0.00017141154 -0.001409183 -0.00027610444 -410.19973 0 1154300 -410.19973 -410.19973 3.4463374e-07 3.3249308e-07 3.2721686e-07 3.7419128e-07 -410.19973 0 1154308 -410.19973 -410.19973 -4.4090612e-09 -8.4679583e-08 -7.8757545e-09 7.9328154e-08 -410.19973 0 Loop time of 0.878258 on 1 procs for 783 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.195237346 -410.199731141 -410.199731141 Force two-norm initial, final = 0.86845 1.07085e-10 Force max component initial, final = 0.815124 7.24627e-11 Final line search alpha, max atom move = 1 7.24627e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75262 | 0.75262 | 0.75262 | 0.0 | 85.69 Neigh | 0.022693 | 0.022693 | 0.022693 | 0.0 | 2.58 Comm | 0.024613 | 0.024613 | 0.024613 | 0.0 | 2.80 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.10 Other | | 0.07728 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 1154308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154308 -410.27066 -410.27066 -253.34203 117.51535 -21.873028 -855.66842 -410.27066 0 1154400 -410.27436 -410.27436 -3.349093 8.2001231 -1.679555 -16.567847 -410.27436 0 1154500 -410.27437 -410.27437 -0.30761737 -0.43975729 -1.3186102 0.83551535 -410.27437 0 1154600 -410.27437 -410.27437 -0.10340147 -0.23798059 -0.28477693 0.21255311 -410.27437 0 1154700 -410.27437 -410.27437 0.11354497 -0.28054254 0.32094172 0.30023573 -410.27437 0 1154800 -410.27437 -410.27437 0.0088955146 0.023540894 -0.040251159 0.043396809 -410.27437 0 1154900 -410.27437 -410.27437 3.2322254e-05 -0.00078414604 0.0010374385 -0.00015632572 -410.27437 0 1155000 -410.27437 -410.27437 -1.3864626e-06 2.922443e-06 -1.1755268e-05 4.6734375e-06 -410.27437 0 1155093 -410.27437 -410.27437 -5.4343791e-08 2.9753057e-08 1.6535862e-08 -2.0932029e-07 -410.27437 0 Loop time of 0.869191 on 1 procs for 785 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.27065988 -410.274373716 -410.274373716 Force two-norm initial, final = 0.776303 1.82861e-10 Force max component initial, final = 0.732402 1.79202e-10 Final line search alpha, max atom move = 1 1.79202e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73663 | 0.73663 | 0.73663 | 0.0 | 84.75 Neigh | 0.033009 | 0.033009 | 0.033009 | 0.0 | 3.80 Comm | 0.024605 | 0.024605 | 0.024605 | 0.0 | 2.83 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.10 Other | | 0.07399 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1155093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155093 -410.33198 -410.33198 -225.24472 38.425041 -22.529504 -691.6297 -410.33198 0 1155100 -410.33372 -410.33372 -18.553183 -4.0558807 -49.831303 -1.7723636 -410.33372 0 1155200 -410.33442 -410.33442 -0.55723146 -2.3650113 -1.755082 2.4483989 -410.33442 0 1155300 -410.33443 -410.33443 0.90133023 2.3550642 0.38808182 -0.039155348 -410.33443 0 1155400 -410.33443 -410.33443 0.63100976 -0.10558539 0.72184325 1.2767714 -410.33443 0 1155500 -410.33443 -410.33443 -0.67491175 -0.36298968 -0.50487104 -1.1568745 -410.33443 0 1155600 -410.33443 -410.33443 -0.022849313 -0.019889387 -0.02689657 -0.021761982 -410.33443 0 1155700 -410.33443 -410.33443 -0.00017722638 0.00019305081 0.0004467952 -0.0011715251 -410.33443 0 1155800 -410.33443 -410.33443 0.00048381527 0.0004867786 0.00048809624 0.00047657096 -410.33443 0 1155900 -410.33443 -410.33443 -7.2055767e-08 -8.1203017e-08 -2.8272448e-08 -1.0669184e-07 -410.33443 0 1155982 -410.33443 -410.33443 4.2081693e-08 5.2534135e-08 1.8125595e-08 5.5585349e-08 -410.33443 0 Loop time of 0.995953 on 1 procs for 889 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.331979932 -410.334427701 -410.334427701 Force two-norm initial, final = 0.623347 6.79194e-11 Force max component initial, final = 0.591867 4.75748e-11 Final line search alpha, max atom move = 1 4.75748e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84303 | 0.84303 | 0.84303 | 0.0 | 84.65 Neigh | 0.037365 | 0.037365 | 0.037365 | 0.0 | 3.75 Comm | 0.028455 | 0.028455 | 0.028455 | 0.0 | 2.86 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.09 Other | | 0.086 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155982 -410.37245 -410.37245 -167.70217 -45.206115 -8.101834 -449.79856 -410.37245 0 1156000 -410.37336 -410.37336 -6.3919143 23.094222 -13.600899 -28.669066 -410.37336 0 1156100 -410.3735 -410.3735 -0.6473931 -0.16175642 -0.34129186 -1.439131 -410.3735 0 1156200 -410.3735 -410.3735 -0.28281163 0.087212673 -0.03825598 -0.8973916 -410.3735 0 1156300 -410.3735 -410.3735 -0.087821178 -0.16732421 0.023828222 -0.11996755 -410.3735 0 1156400 -410.3735 -410.3735 0.004514742 0.005997323 0.01155562 -0.0040087169 -410.3735 0 1156500 -410.3735 -410.3735 3.5515129e-06 -4.4457582e-05 8.7918045e-06 4.6320316e-05 -410.3735 0 1156600 -410.3735 -410.3735 6.3944381e-07 1.4564682e-05 -2.0061286e-05 7.4149351e-06 -410.3735 0 1156700 -410.3735 -410.3735 1.5751732e-10 -5.3004417e-09 1.2062136e-08 -6.2891427e-09 -410.3735 0 1156796 -410.3735 -410.3735 3.8971762e-09 4.2629768e-09 4.1398667e-09 3.2886851e-09 -410.3735 0 Loop time of 0.916253 on 1 procs for 814 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.372454493 -410.373502129 -410.373502129 Force two-norm initial, final = 0.406928 6.78252e-12 Force max component initial, final = 0.384846 3.64668e-12 Final line search alpha, max atom move = 1 3.64668e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78609 | 0.78609 | 0.78609 | 0.0 | 85.79 Neigh | 0.023301 | 0.023301 | 0.023301 | 0.0 | 2.54 Comm | 0.025628 | 0.025628 | 0.025628 | 0.0 | 2.80 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.09 Other | | 0.08023 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1156796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156796 -410.38716 -410.38716 -83.783474 -123.54756 23.062224 -150.86508 -410.38716 0 1156800 -410.38721 -410.38721 -136.63848 29.510251 -240.34499 -199.08071 -410.38721 0 1156900 -410.38731 -410.38731 3.2653578 -1.4790087 2.9420519 8.3330303 -410.38731 0 1157000 -410.38731 -410.38731 2.1452641 -0.090612653 4.2253698 2.3010352 -410.38731 0 1157100 -410.38731 -410.38731 1.3342343 -0.92680072 2.086034 2.8434695 -410.38731 0 1157200 -410.38732 -410.38732 0.10024052 -0.018329008 0.079278997 0.23977156 -410.38732 0 1157300 -410.38732 -410.38732 0.0038362099 0.0092190528 0.0032963095 -0.0010067325 -410.38732 0 1157355 -410.38732 -410.38732 0.0018032479 0.0033312247 0.0023633318 -0.0002848128 -410.38732 0 Loop time of 0.602491 on 1 procs for 559 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 = -410.387162491 -410.387315249 -410.387315249 Force two-norm initial, final = 0.174741 3.59986e-06 Force max component initial, final = 0.129062 2.84978e-06 Final line search alpha, max atom move = 1 2.84978e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51976 | 0.51976 | 0.51976 | 0.0 | 86.27 Neigh | 0.013691 | 0.013691 | 0.013691 | 0.0 | 2.27 Comm | 0.016757 | 0.016757 | 0.016757 | 0.0 | 2.78 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.09 Other | | 0.05164 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 1157355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157355 -410.37528 -410.37528 9.1381299 -191.19733 64.008957 154.60276 -410.37528 0 1157400 -410.37544 -410.37544 -6.2403739 -12.654136 -1.9846327 -4.0823525 -410.37544 0 1157500 -410.37545 -410.37545 -0.45541995 0.46201064 -1.5821498 -0.24612064 -410.37545 0 1157600 -410.37545 -410.37545 0.066045382 0.091640322 0.036973914 0.06952191 -410.37545 0 1157700 -410.37545 -410.37545 -0.006089336 -0.0076277182 -0.0053548803 -0.0052854095 -410.37545 0 1157800 -410.37545 -410.37545 9.0172581e-09 1.9974348e-07 -1.7772474e-07 5.0330355e-09 -410.37545 0 1157892 -410.37545 -410.37545 4.9603697e-09 7.2873278e-09 6.3135139e-09 1.2802675e-09 -410.37545 0 Loop time of 0.61836 on 1 procs for 537 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 = -410.375275751 -410.375447109 -410.375447109 Force two-norm initial, final = 0.223235 1.08019e-11 Force max component initial, final = 0.163556 6.23483e-12 Final line search alpha, max atom move = 1 6.23483e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53269 | 0.53269 | 0.53269 | 0.0 | 86.15 Neigh | 0.012821 | 0.012821 | 0.012821 | 0.0 | 2.07 Comm | 0.017159 | 0.017159 | 0.017159 | 0.0 | 2.77 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.09 Other | | 0.05502 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 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 : 1157892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157892 -410.34057 -410.34057 89.370375 -245.07934 104.07025 409.12021 -410.34057 0 1157900 -410.34124 -410.34124 222.61121 176.94723 307.74603 183.14037 -410.34124 0 1158000 -410.34146 -410.34146 -1.1339062 -0.94521409 -1.2805769 -1.1759277 -410.34146 0 1158100 -410.34146 -410.34146 0.15487532 -0.10653031 -0.46959383 1.0407501 -410.34146 0 1158200 -410.34146 -410.34146 0.0092746619 0.043235623 -0.0041951988 -0.011216439 -410.34146 0 1158300 -410.34146 -410.34146 0.00012399795 0.00018854994 9.939266e-05 8.405124e-05 -410.34146 0 1158400 -410.34146 -410.34146 8.9604186e-08 1.1941051e-07 4.6320904e-08 1.0308115e-07 -410.34146 0 1158496 -410.34146 -410.34146 -2.3992229e-08 -2.0206235e-09 -4.8003657e-08 -2.1952407e-08 -410.34146 0 Loop time of 0.657605 on 1 procs for 604 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 = -410.340570375 -410.341462186 -410.341462186 Force two-norm initial, final = 0.435016 4.58258e-11 Force max component initial, final = 0.349976 4.10629e-11 Final line search alpha, max atom move = 1 4.10629e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56447 | 0.56447 | 0.56447 | 0.0 | 85.84 Neigh | 0.017015 | 0.017015 | 0.017015 | 0.0 | 2.59 Comm | 0.018298 | 0.018298 | 0.018298 | 0.0 | 2.78 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.09 Other | | 0.05708 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19738 ave 19738 max 19738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19738 Ave neighs/atom = 170.155 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158496 -410.28964 -410.28964 145.00003 -281.53359 133.9411 582.59259 -410.28964 0 1158500 -410.29046 -410.29046 -945.99616 -863.59433 -1316.6435 -657.75069 -410.29046 0 1158600 -410.29136 -410.29136 -5.6472623 -3.8102278 -2.739672 -10.391887 -410.29136 0 1158700 -410.29137 -410.29137 -5.3437309 -8.1675557 -3.8059945 -4.0576423 -410.29137 0 1158800 -410.29138 -410.29138 0.71234505 2.7778899 -0.80058249 0.15972775 -410.29138 0 1158900 -410.29138 -410.29138 0.050369778 0.051874578 0.055403737 0.043831019 -410.29138 0 1159000 -410.29138 -410.29138 -1.4053924e-06 9.801643e-07 -3.3815451e-05 2.8619109e-05 -410.29138 0 1159100 -410.29138 -410.29138 -2.9621077e-07 5.2701568e-07 1.3709462e-07 -1.5527426e-06 -410.29138 0 1159200 -410.29138 -410.29138 -2.1396084e-08 -1.2173515e-08 -3.4127116e-08 -1.7887621e-08 -410.29138 0 1159248 -410.29138 -410.29138 8.0134975e-10 2.8210991e-09 3.7765097e-09 -4.1935596e-09 -410.29138 0 Loop time of 0.851352 on 1 procs for 752 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.289636787 -410.291383522 -410.291383522 Force two-norm initial, final = 0.591776 9.57421e-12 Force max component initial, final = 0.498404 3.58697e-12 Final line search alpha, max atom move = 1 3.58697e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71839 | 0.71839 | 0.71839 | 0.0 | 84.38 Neigh | 0.03372 | 0.03372 | 0.03372 | 0.0 | 3.96 Comm | 0.024416 | 0.024416 | 0.024416 | 0.0 | 2.87 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.09 Other | | 0.07389 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 Neighbor list builds = 65 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159248 -410.22964 -410.22964 179.62148 -292.91458 149.21221 682.56682 -410.22964 0 1159300 -410.23192 -410.23192 -3.9454164 -14.702488 -9.465836 12.332075 -410.23192 0 1159400 -410.23197 -410.23197 1.3505841 3.2239002 2.4960861 -1.6682338 -410.23197 0 1159500 -410.23197 -410.23197 1.3626991 4.0333096 1.5378532 -1.4830656 -410.23197 0 1159600 -410.23197 -410.23197 0.08470764 -0.72723083 0.059833451 0.9215203 -410.23197 0 1159700 -410.23197 -410.23197 -0.029738317 -0.0106353 -0.045704603 -0.032875047 -410.23197 0 1159800 -410.23197 -410.23197 -0.0087506619 -0.0018601453 -0.019653374 -0.0047384667 -410.23197 0 1159900 -410.23197 -410.23197 -0.00010912412 -0.0010733891 0.00093926678 -0.00019325005 -410.23197 0 1160000 -410.23197 -410.23197 -1.282497e-07 1.0482262e-07 7.9693563e-07 -1.2865074e-06 -410.23197 0 1160100 -410.23197 -410.23197 -7.1911675e-09 -7.7856132e-09 -6.1908064e-09 -7.5970828e-09 -410.23197 0 1160126 -410.23197 -410.23197 2.2654894e-09 1.2552097e-08 1.2168816e-08 -1.7924445e-08 -410.23197 0 Loop time of 0.98793 on 1 procs for 878 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 = -410.229642311 -410.231974348 -410.231974348 Force two-norm initial, final = 0.679891 2.18623e-11 Force max component initial, final = 0.583995 1.53333e-11 Final line search alpha, max atom move = 1 1.53333e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84855 | 0.84855 | 0.84855 | 0.0 | 85.89 Neigh | 0.024443 | 0.024443 | 0.024443 | 0.0 | 2.47 Comm | 0.027448 | 0.027448 | 0.027448 | 0.0 | 2.78 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.0012355 | 0.0012355 | 0.0012355 | 0.0 | 0.13 Other | | 0.08609 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160126 -410.16718 -410.16718 201.52611 -272.38255 150.21154 726.74935 -410.16718 0 1160200 -410.1697 -410.1697 0.57018415 -5.5281318 27.484119 -20.245435 -410.1697 0 1160300 -410.16971 -410.16971 -0.17257165 -0.88349917 0.68375329 -0.31796907 -410.16971 0 1160400 -410.16971 -410.16971 0.0044705203 0.64056076 -0.38343775 -0.24371146 -410.16971 0 1160500 -410.16971 -410.16971 0.73100208 0.94891051 0.58387259 0.66022314 -410.16971 0 1160600 -410.16971 -410.16971 -0.11679875 -0.063725065 -0.12797779 -0.15869341 -410.16971 0 1160700 -410.16971 -410.16971 -0.00011467179 -0.00034352662 -0.00012220799 0.00012171922 -410.16971 0 1160763 -410.16971 -410.16971 0.00012306624 0.00019155415 0.00010444921 7.3195355e-05 -410.16971 0 Loop time of 0.71108 on 1 procs for 637 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.167175987 -410.169706771 -410.169706771 Force two-norm initial, final = 0.709568 1.97262e-07 Force max component initial, final = 0.621881 1.63978e-07 Final line search alpha, max atom move = 1 1.63978e-07 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60525 | 0.60525 | 0.60525 | 0.0 | 85.12 Neigh | 0.023416 | 0.023416 | 0.023416 | 0.0 | 3.29 Comm | 0.020108 | 0.020108 | 0.020108 | 0.0 | 2.83 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.09 Other | | 0.06153 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 Neighbor list builds = 53 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160763 -410.10782 -410.10782 217.67717 -212.44056 141.901 723.57105 -410.10782 0 1160800 -410.11013 -410.11013 10.006844 8.9639085 26.228805 -5.1721823 -410.11013 0 1160900 -410.1102 -410.1102 -1.0118648 -2.2269606 0.15060922 -0.95924305 -410.1102 0 1161000 -410.1102 -410.1102 -2.843382 0.86746509 -2.9089594 -6.4886517 -410.1102 0 1161100 -410.1102 -410.1102 -0.13224078 -0.11668534 -0.26362886 -0.016408125 -410.1102 0 1161200 -410.1102 -410.1102 0.014145573 0.011677989 0.011108121 0.01965061 -410.1102 0 1161300 -410.1102 -410.1102 8.5816176e-06 -7.5969255e-05 0.00014425494 -4.2540836e-05 -410.1102 0 1161323 -410.1102 -410.1102 -4.459075e-05 -7.8121387e-05 -7.8447623e-05 2.279676e-05 -410.1102 0 Loop time of 0.60818 on 1 procs for 560 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.10781579 -410.110196597 -410.110196597 Force two-norm initial, final = 0.688439 1.27521e-07 Force max component initial, final = 0.619257 6.71458e-08 Final line search alpha, max atom move = 1 6.71458e-08 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51268 | 0.51268 | 0.51268 | 0.0 | 84.30 Neigh | 0.024577 | 0.024577 | 0.024577 | 0.0 | 4.04 Comm | 0.018133 | 0.018133 | 0.018133 | 0.0 | 2.98 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.10 Other | | 0.05204 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161323 -410.05579 -410.05579 226.47207 -122.44946 127.23206 674.6336 -410.05579 0 1161400 -410.05775 -410.05775 -13.23669 5.7703043 -18.512942 -26.967432 -410.05775 0 1161500 -410.05776 -410.05776 0.20368351 -0.18400027 0.33239507 0.46265575 -410.05776 0 1161600 -410.05776 -410.05776 0.21943078 0.34392536 0.25269688 0.061670105 -410.05776 0 1161700 -410.05776 -410.05776 0.07947611 0.10526794 0.14231849 -0.0091581094 -410.05776 0 1161800 -410.05776 -410.05776 -0.0044023696 -0.0046966594 -0.0076484907 -0.0008619587 -410.05776 0 1161900 -410.05776 -410.05776 -0.00099190022 -0.00060704847 -0.0016371422 -0.00073150998 -410.05776 0 1162000 -410.05776 -410.05776 -8.8332486e-05 -4.8170098e-05 -0.00015845923 -5.8368134e-05 -410.05776 0 1162100 -410.05776 -410.05776 -8.2997912e-08 -1.0456005e-07 -1.3693468e-07 -7.4990036e-09 -410.05776 0 1162181 -410.05776 -410.05776 -2.5649027e-09 -2.8982078e-09 -2.4473171e-09 -2.3491832e-09 -410.05776 0 Loop time of 0.959189 on 1 procs for 858 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.05579117 -410.057762852 -410.057762852 Force two-norm initial, final = 0.625222 4.56551e-12 Force max component initial, final = 0.577474 2.48155e-12 Final line search alpha, max atom move = 1 2.48155e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81628 | 0.81628 | 0.81628 | 0.0 | 85.10 Neigh | 0.029944 | 0.029944 | 0.029944 | 0.0 | 3.12 Comm | 0.027364 | 0.027364 | 0.027364 | 0.0 | 2.85 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.09 Other | | 0.08456 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4225 ave 4225 max 4225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162181 -410.01384 -410.01384 216.08764 -38.731919 106.03913 580.9557 -410.01384 0 1162200 -410.01508 -410.01508 79.473145 -51.410282 168.51008 121.31963 -410.01508 0 1162300 -410.01524 -410.01524 -1.0643001 -0.77699848 -1.5184279 -0.89747401 -410.01524 0 1162400 -410.01524 -410.01524 0.12015512 -0.024830238 0.1095948 0.27570081 -410.01524 0 1162500 -410.01524 -410.01524 0.0067631867 0.49749164 -0.63683552 0.15963344 -410.01524 0 1162600 -410.01524 -410.01524 -0.029458957 -0.014439225 -0.025629629 -0.048308018 -410.01524 0 1162700 -410.01524 -410.01524 -0.00096419688 -0.00086207335 -0.0011140806 -0.00091643669 -410.01524 0 1162800 -410.01524 -410.01524 -1.041257e-05 3.9784987e-06 -4.8479324e-05 1.3263114e-05 -410.01524 0 1162900 -410.01524 -410.01524 -1.3724956e-06 -1.4087948e-06 -1.5041093e-06 -1.2045827e-06 -410.01524 0 1162968 -410.01524 -410.01524 -6.0102198e-08 -6.3425239e-08 -1.5413373e-08 -1.0146798e-07 -410.01524 0 Loop time of 0.858195 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 = -410.013838046 -410.015243164 -410.015243164 Force two-norm initial, final = 0.52979 1.06617e-10 Force max component initial, final = 0.497378 8.68663e-11 Final line search alpha, max atom move = 1 8.68663e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72756 | 0.72756 | 0.72756 | 0.0 | 84.78 Neigh | 0.030607 | 0.030607 | 0.030607 | 0.0 | 3.57 Comm | 0.024762 | 0.024762 | 0.024762 | 0.0 | 2.89 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.09 Other | | 0.07429 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162968 -409.98335 -409.98335 177.69473 3.7732427 77.886186 451.42478 -409.98335 0 1163000 -409.9841 -409.9841 8.9898385 8.3775456 11.253055 7.3389145 -409.9841 0 1163100 -409.98416 -409.98416 6.3830355 8.9655169 7.4330238 2.7505658 -409.98416 0 1163200 -409.98416 -409.98416 -0.087317408 -0.050947397 -0.025130857 -0.18587397 -409.98416 0 1163300 -409.98416 -409.98416 -0.051385227 -0.071977081 -0.12140582 0.039227216 -409.98416 0 1163400 -409.98416 -409.98416 -0.0031164995 -0.0033245487 -0.0028199381 -0.0032050118 -409.98416 0 1163500 -409.98416 -409.98416 2.44329e-06 -2.795627e-06 4.857828e-06 5.2676689e-06 -409.98416 0 1163600 -409.98416 -409.98416 1.3358472e-09 -2.2783586e-08 2.3115561e-08 3.6755666e-09 -409.98416 0 1163618 -409.98416 -409.98416 2.333856e-09 1.7984082e-09 5.3065856e-09 -1.0342571e-10 -409.98416 0 Loop time of 0.698516 on 1 procs for 650 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.983353348 -409.98416251 -409.98416251 Force two-norm initial, final = 0.408774 5.97546e-12 Force max component initial, final = 0.38655 4.54467e-12 Final line search alpha, max atom move = 1 4.54467e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59444 | 0.59444 | 0.59444 | 0.0 | 85.10 Neigh | 0.022456 | 0.022456 | 0.022456 | 0.0 | 3.21 Comm | 0.020032 | 0.020032 | 0.020032 | 0.0 | 2.87 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.10 Other | | 0.06074 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163618 -409.96484 -409.96484 119.68129 9.5905469 46.638685 302.81464 -409.96484 0 1163700 -409.96517 -409.96517 -1.4026465 -3.0225478 -0.13753205 -1.0478596 -409.96517 0 1163800 -409.96517 -409.96517 -0.080606754 -0.12948457 0.028897913 -0.14123361 -409.96517 0 1163900 -409.96517 -409.96517 -0.13269851 -0.18148884 -0.080589505 -0.13601719 -409.96517 0 1164000 -409.96517 -409.96517 -0.0067969125 -0.17782179 0.10342697 0.054004078 -409.96517 0 1164100 -409.96517 -409.96517 -5.5117754e-06 -2.1398921e-05 -6.9779715e-05 7.464331e-05 -409.96517 0 1164200 -409.96517 -409.96517 7.5906288e-08 7.8571337e-07 5.6686098e-07 -1.1248555e-06 -409.96517 0 1164300 -409.96517 -409.96517 6.0863595e-10 1.6935472e-08 3.9211257e-10 -1.5501676e-08 -409.96517 0 1164377 -409.96517 -409.96517 1.7146527e-08 8.4348762e-10 2.729895e-08 2.3297142e-08 -409.96517 0 Loop time of 0.78402 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 = -409.964838913 -409.965168925 -409.965168925 Force two-norm initial, final = 0.271783 3.13388e-11 Force max component initial, final = 0.259334 2.33817e-11 Final line search alpha, max atom move = 1 2.33817e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67358 | 0.67358 | 0.67358 | 0.0 | 85.91 Neigh | 0.018878 | 0.018878 | 0.018878 | 0.0 | 2.41 Comm | 0.022064 | 0.022064 | 0.022064 | 0.0 | 2.81 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.09 Other | | 0.06863 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1164377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164377 -409.95845 -409.95845 62.295783 17.632488 18.164805 151.09006 -409.95845 0 1164400 -409.95851 -409.95851 -8.5319222 -34.556958 2.5946293 6.366562 -409.95851 0 1164500 -409.95852 -409.95852 0.20682284 0.36950719 0.28344083 -0.032479513 -409.95852 0 1164600 -409.95852 -409.95852 0.16062074 0.17852209 0.19432798 0.10901214 -409.95852 0 1164700 -409.95852 -409.95852 0.23074315 0.14464336 0.27593434 0.27165175 -409.95852 0 1164775 -409.95852 -409.95852 0.00074857946 0.010173668 0.0055532306 -0.01348116 -409.95852 0 Loop time of 0.433483 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 = -409.958453032 -409.958516895 -409.958516895 Force two-norm initial, final = 0.13398 1.70789e-05 Force max component initial, final = 0.129408 1.15464e-05 Final line search alpha, max atom move = 1 1.15464e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37278 | 0.37278 | 0.37278 | 0.0 | 86.00 Neigh | 0.0093482 | 0.0093482 | 0.0093482 | 0.0 | 2.16 Comm | 0.012245 | 0.012245 | 0.012245 | 0.0 | 2.82 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.10 Other | | 0.03862 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164775 -409.96412 -409.96412 7.1057426 31.557106 -7.7885582 -2.4513196 -409.96412 0 1164800 -409.96415 -409.96415 1.1112624 5.4241891 0.96116056 -3.0515625 -409.96415 0 1164900 -409.96415 -409.96415 0.085480411 0.097242033 0.089423504 0.069775697 -409.96415 0 1165000 -409.96415 -409.96415 -0.00052971942 0.00027181903 0.00309796 -0.0049589373 -409.96415 0 1165100 -409.96415 -409.96415 -1.3640598e-06 -6.1511557e-05 3.560626e-05 2.1813118e-05 -409.96415 0 1165200 -409.96415 -409.96415 1.7684791e-08 2.0778051e-08 3.7309437e-08 -5.0331147e-09 -409.96415 0 1165231 -409.96415 -409.96415 1.6967742e-08 3.1482363e-08 1.4391669e-09 1.7981696e-08 -409.96415 0 Loop time of 0.487126 on 1 procs for 456 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.964123065 -409.964150733 -409.964150733 Force two-norm initial, final = 0.0378446 3.1669e-11 Force max component initial, final = 0.0270298 2.69655e-11 Final line search alpha, max atom move = 1 2.69655e-11 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42446 | 0.42446 | 0.42446 | 0.0 | 87.14 Neigh | 0.0045049 | 0.0045049 | 0.0045049 | 0.0 | 0.92 Comm | 0.013549 | 0.013549 | 0.013549 | 0.0 | 2.78 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.10 Other | | 0.04403 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4246 ave 4246 max 4246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165231 -409.98146 -409.98146 -58.424533 24.374695 -35.286123 -164.36217 -409.98146 0 1165300 -409.98169 -409.98169 -0.34240288 -0.74453246 -0.32897336 0.046297193 -409.98169 0 1165400 -409.98169 -409.98169 0.24930929 -1.3406133 0.32348318 1.765058 -409.98169 0 1165500 -409.98169 -409.98169 0.2405184 0.04877896 0.31806726 0.35470897 -409.98169 0 1165600 -409.98169 -409.98169 -0.43619446 -0.57412977 -0.51000224 -0.22445136 -409.98169 0 1165700 -409.98169 -409.98169 0.00061142481 0.0013013333 -0.002227207 0.0027601481 -409.98169 0 1165728 -409.98169 -409.98169 0.0010851012 -0.0060322985 -0.0012786664 0.010566269 -409.98169 0 Loop time of 0.531292 on 1 procs for 497 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.981458552 -409.981689635 -409.981689635 Force two-norm initial, final = 0.16033 1.05486e-05 Force max component initial, final = 0.140782 9.05048e-06 Final line search alpha, max atom move = 1 9.05048e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45451 | 0.45451 | 0.45451 | 0.0 | 85.55 Neigh | 0.013839 | 0.013839 | 0.013839 | 0.0 | 2.60 Comm | 0.015217 | 0.015217 | 0.015217 | 0.0 | 2.86 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.10 Other | | 0.04709 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1165728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165728 -410.01 -410.01 -123.73779 18.358926 -63.158417 -326.41388 -410.01 0 1165800 -410.01065 -410.01065 4.8564223 -0.52885863 21.426535 -6.3284095 -410.01065 0 1165900 -410.01067 -410.01067 1.6593202 -1.5528983 3.5075335 3.0233253 -410.01067 0 1166000 -410.01067 -410.01067 2.1744019 0.72244666 1.735722 4.065037 -410.01067 0 1166100 -410.01067 -410.01067 -0.35767634 -1.6608126 0.38297083 0.20481275 -410.01067 0 1166200 -410.01067 -410.01067 -0.033991393 0.0021622718 -0.030750454 -0.073385997 -410.01067 0 1166300 -410.01067 -410.01067 2.3570579e-05 -0.0012078654 0.00061140264 0.00066717451 -410.01067 0 1166400 -410.01067 -410.01067 3.0498652e-06 1.9411305e-05 -7.75857e-06 -2.5031399e-06 -410.01067 0 1166500 -410.01067 -410.01067 -4.6347319e-09 -2.0988659e-08 2.6613428e-09 4.4231205e-09 -410.01067 0 1166600 -410.01067 -410.01067 1.4559393e-08 5.1789078e-09 3.8732648e-09 3.4626005e-08 -410.01067 0 1166620 -410.01067 -410.01067 -6.7902584e-09 -6.1117252e-09 -4.7944309e-09 -9.4646191e-09 -410.01067 0 Loop time of 0.991065 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 = -410.010004052 -410.010669729 -410.010669729 Force two-norm initial, final = 0.305173 1.12262e-11 Force max component initial, final = 0.279571 8.10651e-12 Final line search alpha, max atom move = 1 8.10651e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8344 | 0.8344 | 0.8344 | 0.0 | 84.19 Neigh | 0.038908 | 0.038908 | 0.038908 | 0.0 | 3.93 Comm | 0.028932 | 0.028932 | 0.028932 | 0.0 | 2.92 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.09 Other | | 0.08774 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166620 -410.04924 -410.04924 -168.15493 51.826781 -86.184804 -470.10678 -410.04924 0 1166700 -410.05045 -410.05045 44.46278 25.030888 65.450717 42.906735 -410.05045 0 1166800 -410.05047 -410.05047 0.094293219 0.21449395 0.40248667 -0.33410097 -410.05047 0 1166900 -410.05047 -410.05047 0.14769449 0.37143205 0.24174618 -0.17009476 -410.05047 0 1167000 -410.05047 -410.05047 0.070091867 0.02876605 0.13041688 0.051092671 -410.05047 0 1167018 -410.05047 -410.05047 0.00061997246 -0.03954706 0.047594323 -0.006187345 -410.05047 0 Loop time of 0.477497 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 = -410.049237716 -410.050474946 -410.050474946 Force two-norm initial, final = 0.436044 5.36966e-05 Force max component initial, final = 0.402598 4.07538e-05 Final line search alpha, max atom move = 1 4.07538e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37682 | 0.37682 | 0.37682 | 0.0 | 78.92 Neigh | 0.045017 | 0.045017 | 0.045017 | 0.0 | 9.43 Comm | 0.015012 | 0.015012 | 0.015012 | 0.0 | 3.14 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.09 Other | | 0.04012 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1167018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167018 -410.09801 -410.09801 -187.90388 119.44321 -102.54957 -580.60528 -410.09801 0 1167100 -410.0998 -410.0998 8.7008443 15.448062 4.0965032 6.5579674 -410.0998 0 1167200 -410.09982 -410.09982 1.0814029 -0.24211074 2.5178803 0.96843925 -410.09982 0 1167300 -410.09982 -410.09982 -0.023806813 0.66782298 -0.17420881 -0.5650346 -410.09982 0 1167400 -410.09982 -410.09982 0.20861981 0.26870896 0.10084055 0.25630991 -410.09982 0 1167500 -410.09982 -410.09982 -0.024692283 -0.025540112 -0.021942084 -0.026594653 -410.09982 0 1167600 -410.09982 -410.09982 -0.00028113026 0.00064528953 -0.0012729129 -0.00021576738 -410.09982 0 1167700 -410.09982 -410.09982 -3.5544977e-06 -1.4754798e-05 9.4264637e-06 -5.3351587e-06 -410.09982 0 1167797 -410.09982 -410.09982 -1.1065478e-07 -8.1903379e-08 -1.0305554e-07 -1.4700542e-07 -410.09982 0 Loop time of 0.855367 on 1 procs for 779 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.098010792 -410.09981743 -410.09981743 Force two-norm initial, final = 0.542481 1.69609e-10 Force max component initial, final = 0.497153 1.25887e-10 Final line search alpha, max atom move = 1 1.25887e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72094 | 0.72094 | 0.72094 | 0.0 | 84.28 Neigh | 0.033082 | 0.033082 | 0.033082 | 0.0 | 3.87 Comm | 0.024882 | 0.024882 | 0.024882 | 0.0 | 2.91 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.09 Other | | 0.07552 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167797 -410.154 -410.154 -193.6937 185.67461 -115.05295 -651.70276 -410.154 0 1167800 -410.15444 -410.15444 231.79986 -391.35776 522.75927 563.99809 -410.15444 0 1167900 -410.15624 -410.15624 -8.6133357 -10.199173 -8.0031485 -7.6376855 -410.15624 0 1168000 -410.15625 -410.15625 1.8868316 -0.67170921 3.3700793 2.9621246 -410.15625 0 1168100 -410.15625 -410.15625 0.91875136 1.9837363 1.9604 -1.1878823 -410.15625 0 1168200 -410.15625 -410.15625 0.12498686 0.15962328 0.13359101 0.081746277 -410.15625 0 1168291 -410.15625 -410.15625 -0.032240371 -0.02564326 -0.030644065 -0.040433789 -410.15625 0 Loop time of 0.566836 on 1 procs for 494 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.15400019 -410.156249119 -410.156249119 Force two-norm initial, final = 0.617535 4.90752e-05 Force max component initial, final = 0.557936 3.46208e-05 Final line search alpha, max atom move = 1 3.46208e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46863 | 0.46863 | 0.46863 | 0.0 | 82.67 Neigh | 0.031363 | 0.031363 | 0.031363 | 0.0 | 5.53 Comm | 0.016878 | 0.016878 | 0.016878 | 0.0 | 2.98 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.10 Other | | 0.04933 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1168291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168291 -410.21345 -410.21345 -193.26739 226.23891 -125.32525 -680.71583 -410.21345 0 1168300 -410.21539 -410.21539 -342.93683 -63.753632 -355.07382 -609.98305 -410.21539 0 1168400 -410.21589 -410.21589 -14.771952 1.0710496 -34.177639 -11.209268 -410.21589 0 1168500 -410.2159 -410.2159 -0.30792739 1.1411495 -3.85968 1.7947484 -410.2159 0 1168600 -410.2159 -410.2159 -0.00020475916 -0.0078802283 0.0038769369 0.0033890139 -410.2159 0 1168700 -410.2159 -410.2159 -2.8347579e-07 5.6202944e-05 6.580435e-05 -0.00012285772 -410.2159 0 1168709 -410.2159 -410.2159 2.7127096e-09 -7.8001865e-07 7.1922626e-07 6.8930523e-08 -410.2159 0 Loop time of 0.46613 on 1 procs for 418 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 = -410.213451701 -410.215896389 -410.215896389 Force two-norm initial, final = 0.652538 1.21312e-09 Force max component initial, final = 0.582673 6.67408e-10 Final line search alpha, max atom move = 1 6.67408e-10 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37626 | 0.37626 | 0.37626 | 0.0 | 80.72 Neigh | 0.035664 | 0.035664 | 0.035664 | 0.0 | 7.65 Comm | 0.014333 | 0.014333 | 0.014333 | 0.0 | 3.07 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.09 Other | | 0.03934 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1168709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168709 -410.27119 -410.27119 -181.00166 244.50037 -130.3859 -657.11944 -410.27119 0 1168800 -410.27342 -410.27342 4.5640768 -15.629355 26.121536 3.200049 -410.27342 0 1168900 -410.27345 -410.27345 -0.055588026 -0.10148505 -0.012244582 -0.053034441 -410.27345 0 1169000 -410.27345 -410.27345 -0.021643439 -0.0036054072 -0.028920306 -0.032404605 -410.27345 0 1169100 -410.27345 -410.27345 -0.0037872654 0.017604239 0.0084695909 -0.037435627 -410.27345 0 1169200 -410.27345 -410.27345 1.0143605e-05 8.6284721e-05 -9.2983579e-05 3.7129674e-05 -410.27345 0 1169300 -410.27345 -410.27345 -8.5661666e-09 -1.495137e-08 1.7400262e-08 -2.8147392e-08 -410.27345 0 1169370 -410.27345 -410.27345 7.8790616e-09 6.7174466e-09 -3.0510376e-09 1.9970776e-08 -410.27345 0 Loop time of 0.704016 on 1 procs for 661 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.27118862 -410.273447589 -410.273447589 Force two-norm initial, final = 0.637296 2.08417e-11 Force max component initial, final = 0.562378 1.70944e-11 Final line search alpha, max atom move = 1 1.70944e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59293 | 0.59293 | 0.59293 | 0.0 | 84.22 Neigh | 0.028305 | 0.028305 | 0.028305 | 0.0 | 4.02 Comm | 0.020503 | 0.020503 | 0.020503 | 0.0 | 2.91 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.10 Other | | 0.06146 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169370 -410.32067 -410.32067 -146.46069 246.77185 -124.02004 -562.13389 -410.32067 0 1169400 -410.32218 -410.32218 -20.387675 -28.826268 -27.882333 -4.4544249 -410.32218 0 1169500 -410.32228 -410.32228 -2.673202 -3.757633 3.4037558 -7.6657289 -410.32228 0 1169600 -410.32229 -410.32229 -0.90134934 -1.0501764 -0.62872525 -1.0251464 -410.32229 0 1169700 -410.32229 -410.32229 0.0032673668 -0.049448582 -0.070291483 0.12954217 -410.32229 0 1169800 -410.32229 -410.32229 -5.7892602e-07 -1.7253426e-06 -1.2089483e-06 1.1975129e-06 -410.32229 0 1169900 -410.32229 -410.32229 1.5173192e-07 2.1566029e-07 3.2105495e-07 -8.1519484e-08 -410.32229 0 1169964 -410.32229 -410.32229 1.3479194e-08 1.4926537e-08 1.2115888e-08 1.3395156e-08 -410.32229 0 Loop time of 0.691552 on 1 procs for 594 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.32066626 -410.32229345 -410.32229345 Force two-norm initial, final = 0.557516 2.02665e-11 Force max component initial, final = 0.48101 1.27675e-11 Final line search alpha, max atom move = 1 1.27675e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56349 | 0.56349 | 0.56349 | 0.0 | 81.48 Neigh | 0.046355 | 0.046355 | 0.046355 | 0.0 | 6.70 Comm | 0.021029 | 0.021029 | 0.021029 | 0.0 | 3.04 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.09 Other | | 0.0599 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 1169964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169964 -410.35443 -410.35443 -85.646502 229.98444 -104.74444 -382.17951 -410.35443 0 1170000 -410.35512 -410.35512 -18.218027 38.79777 -14.160597 -79.291255 -410.35512 0 1170100 -410.35517 -410.35517 -3.1635831 -12.607036 2.2151441 0.90114296 -410.35517 0 1170200 -410.35517 -410.35517 2.2845159 0.82161571 0.60344371 5.4284884 -410.35517 0 1170300 -410.35518 -410.35518 -1.5619582 -2.1657629 0.035556376 -2.5556681 -410.35518 0 1170400 -410.35518 -410.35518 -0.14589059 -0.16203142 -0.17275891 -0.10288144 -410.35518 0 1170500 -410.35518 -410.35518 -0.0090298952 -0.0096779272 -0.008223377 -0.0091883815 -410.35518 0 1170600 -410.35518 -410.35518 -1.6271049e-05 1.0988585e-06 1.6734366e-05 -6.6646372e-05 -410.35518 0 1170700 -410.35518 -410.35518 4.5954985e-09 -5.510684e-09 1.7531868e-08 1.7653116e-09 -410.35518 0 1170800 -410.35518 -410.35518 -7.1750542e-09 -1.1080496e-08 -5.3708703e-09 -5.0737967e-09 -410.35518 0 1170816 -410.35518 -410.35518 1.1330045e-09 -2.1886619e-09 5.8568764e-10 5.0019879e-09 -410.35518 0 Loop time of 0.916965 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 = -410.354433417 -410.355175552 -410.355175552 Force two-norm initial, final = 0.404968 4.95707e-12 Force max component initial, final = 0.326984 4.28017e-12 Final line search alpha, max atom move = 1 4.28017e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76963 | 0.76963 | 0.76963 | 0.0 | 83.93 Neigh | 0.039178 | 0.039178 | 0.039178 | 0.0 | 4.27 Comm | 0.027014 | 0.027014 | 0.027014 | 0.0 | 2.95 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.09 Other | | 0.08012 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 1170816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170816 -410.36571 -410.36571 -3.9775156 188.64665 -76.563935 -124.01526 -410.36571 0 1170900 -410.36581 -410.36581 0.76560965 -1.4364981 0.035695533 3.6976316 -410.36581 0 1171000 -410.36581 -410.36581 -2.6031487 -2.5474305 -2.6682491 -2.5937665 -410.36581 0 1171100 -410.36581 -410.36581 -0.23040911 -0.72770046 -0.70063097 0.73710411 -410.36581 0 1171200 -410.36581 -410.36581 -0.42927111 -0.54672484 -0.27335359 -0.46773488 -410.36581 0 1171300 -410.36581 -410.36581 -0.0082892053 0.0017883169 -0.045200975 0.018545042 -410.36581 0 1171400 -410.36581 -410.36581 -8.6565815e-06 1.3407362e-05 -1.8174617e-05 -2.1202489e-05 -410.36581 0 1171493 -410.36581 -410.36581 8.8972383e-06 4.7881372e-06 9.9962492e-06 1.1907328e-05 -410.36581 0 Loop time of 0.729502 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 = -410.365707938 -410.36581382 -410.36581382 Force two-norm initial, final = 0.206895 1.40235e-08 Force max component initial, final = 0.16139 1.01876e-08 Final line search alpha, max atom move = 1 1.01876e-08 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62496 | 0.62496 | 0.62496 | 0.0 | 85.67 Neigh | 0.016448 | 0.016448 | 0.016448 | 0.0 | 2.25 Comm | 0.021073 | 0.021073 | 0.021073 | 0.0 | 2.89 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.10 Other | | 0.0662 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1171493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171493 -410.35074 -410.35074 85.237925 121.59422 -46.74616 180.86571 -410.35074 0 1171500 -410.35092 -410.35092 -4.9268485 -19.917606 2.921339 2.2157213 -410.35092 0 1171600 -410.35098 -410.35098 4.9417439 2.0862366 3.2854416 9.4535535 -410.35098 0 1171700 -410.35099 -410.35099 0.10706703 0.94517726 -0.69446632 0.070490155 -410.35099 0 1171800 -410.35099 -410.35099 0.36049824 0.79991944 0.37149018 -0.089914911 -410.35099 0 1171900 -410.35099 -410.35099 -0.0081671517 0.22091782 0.11302984 -0.35844912 -410.35099 0 1172000 -410.35099 -410.35099 -0.00091644404 -0.0011598605 -0.00063417238 -0.00095529919 -410.35099 0 1172100 -410.35099 -410.35099 -8.1294463e-07 -5.1573549e-06 -8.1780898e-06 1.0896611e-05 -410.35099 0 1172200 -410.35099 -410.35099 7.8805937e-08 2.8226753e-07 1.366345e-07 -1.8248422e-07 -410.35099 0 1172216 -410.35099 -410.35099 -1.4987622e-08 5.1107654e-08 4.0825035e-08 -1.3689556e-07 -410.35099 0 Loop time of 0.785132 on 1 procs for 723 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.350741907 -410.35098831 -410.35098831 Force two-norm initial, final = 0.201662 1.30651e-10 Force max component initial, final = 0.154732 1.17114e-10 Final line search alpha, max atom move = 1 1.17114e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67881 | 0.67881 | 0.67881 | 0.0 | 86.46 Neigh | 0.012007 | 0.012007 | 0.012007 | 0.0 | 1.53 Comm | 0.022095 | 0.022095 | 0.022095 | 0.0 | 2.81 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.09 Other | | 0.07133 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172216 -410.31046 -410.31046 165.70047 35.399329 -21.655547 483.35764 -410.31046 0 1172300 -410.3117 -410.3117 6.887423 -2.1214689 8.1349909 14.648747 -410.3117 0 1172400 -410.31172 -410.31172 -0.84264932 -1.1991716 -0.8944911 -0.43428527 -410.31172 0 1172500 -410.31172 -410.31172 0.1253333 0.50100515 0.24418331 -0.36918855 -410.31172 0 1172600 -410.31172 -410.31172 0.011022164 0.013127585 0.0089018239 0.011037084 -410.31172 0 1172700 -410.31172 -410.31172 2.6591546e-05 2.7226366e-05 2.5241209e-05 2.7307063e-05 -410.31172 0 1172762 -410.31172 -410.31172 1.4658341e-07 1.3244012e-07 1.0827124e-07 1.9903889e-07 -410.31172 0 Loop time of 0.600431 on 1 procs for 546 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.310455797 -410.311721254 -410.311721254 Force two-norm initial, final = 0.440608 2.89002e-10 Force max component initial, final = 0.413544 1.70275e-10 Final line search alpha, max atom move = 1 1.70275e-10 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49438 | 0.49438 | 0.49438 | 0.0 | 82.34 Neigh | 0.035333 | 0.035333 | 0.035333 | 0.0 | 5.88 Comm | 0.018505 | 0.018505 | 0.018505 | 0.0 | 3.08 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.10 Other | | 0.05148 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172762 -410.24988 -410.24988 221.91946 -60.453086 -5.2953777 731.50685 -410.24988 0 1172800 -410.25244 -410.25244 30.366293 39.066447 61.993728 -9.9612954 -410.25244 0 1172900 -410.25257 -410.25257 6.5067587 2.9634856 7.0616184 9.4951722 -410.25257 0 1173000 -410.25258 -410.25258 -0.06311243 0.38019265 0.018252228 -0.58778217 -410.25258 0 1173100 -410.25258 -410.25258 0.0028967669 0.028960972 0.044523775 -0.064794446 -410.25258 0 1173200 -410.25258 -410.25258 -0.00012428707 -0.00044546252 0.0015109019 -0.0014383006 -410.25258 0 1173300 -410.25258 -410.25258 1.5643693e-06 -6.4791488e-06 -5.8956514e-05 7.0128771e-05 -410.25258 0 1173400 -410.25258 -410.25258 4.9017231e-08 -1.7089218e-07 1.5829231e-07 1.5965156e-07 -410.25258 0 1173423 -410.25258 -410.25258 -4.6176098e-08 -4.3776022e-08 -3.2358995e-08 -6.2393279e-08 -410.25258 0 Loop time of 0.723875 on 1 procs for 661 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.249882781 -410.25257622 -410.25257622 Force two-norm initial, final = 0.664628 7.70903e-11 Force max component initial, final = 0.625932 5.33799e-11 Final line search alpha, max atom move = 1 5.33799e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60157 | 0.60157 | 0.60157 | 0.0 | 83.10 Neigh | 0.036984 | 0.036984 | 0.036984 | 0.0 | 5.11 Comm | 0.021539 | 0.021539 | 0.021539 | 0.0 | 2.98 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.10 Other | | 0.06296 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1173423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173423 -410.17581 -410.17581 248.57481 -152.84872 2.7644834 895.80868 -410.17581 0 1173500 -410.17966 -410.17966 1.6861258 31.674108 -26.115932 -0.49979891 -410.17966 0 1173600 -410.1797 -410.1797 -0.77620136 0.11377427 -0.83535487 -1.6070235 -410.1797 0 1173700 -410.1797 -410.1797 -0.33980155 -0.42777422 -0.4298548 -0.16177564 -410.1797 0 1173800 -410.1797 -410.1797 -2.6869114 -3.4432235 -2.2247947 -2.392716 -410.1797 0 1173900 -410.1797 -410.1797 -0.040512382 -0.61484281 0.024433842 0.46887182 -410.1797 0 1174000 -410.1797 -410.1797 -0.29063307 -0.21616988 -0.40615633 -0.249573 -410.1797 0 1174015 -410.1797 -410.1797 -0.018277159 0.05726514 -0.028049893 -0.084046726 -410.1797 0 Loop time of 0.697465 on 1 procs for 592 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 = -410.175807578 -410.179699813 -410.179699813 Force two-norm initial, final = 0.821465 0.000110284 Force max component initial, final = 0.766652 7.19144e-05 Final line search alpha, max atom move = 1 7.19144e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57412 | 0.57412 | 0.57412 | 0.0 | 82.31 Neigh | 0.039657 | 0.039657 | 0.039657 | 0.0 | 5.69 Comm | 0.020898 | 0.020898 | 0.020898 | 0.0 | 3.00 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.09 Other | | 0.06201 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174015 -410.09477 -410.09477 258.73864 -217.97534 9.5921699 984.59909 -410.09477 0 1174100 -410.09933 -410.09933 10.36802 7.9268037 11.721176 11.45608 -410.09933 0 1174200 -410.09933 -410.09933 -0.388633 -0.49823835 -0.82357624 0.15591558 -410.09933 0 1174300 -410.09933 -410.09933 -0.54777211 -1.0296221 -0.23543278 -0.37826143 -410.09933 0 1174400 -410.09933 -410.09933 -0.17992233 -0.32781308 -0.46266231 0.25070841 -410.09933 0 1174500 -410.09933 -410.09933 0.00055886353 0.00047315089 0.00082147216 0.00038196754 -410.09933 0 1174600 -410.09933 -410.09933 1.6023078e-06 3.5832211e-06 1.5655908e-06 -3.4188857e-07 -410.09933 0 1174700 -410.09933 -410.09933 1.0889548e-06 1.9821152e-08 1.6446705e-06 1.6023729e-06 -410.09933 0 1174775 -410.09933 -410.09933 8.5338299e-10 -4.5434915e-09 -4.4991499e-09 1.160279e-08 -410.09933 0 Loop time of 0.837249 on 1 procs for 760 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.094771717 -410.099332155 -410.099332155 Force two-norm initial, final = 0.910251 1.2282e-11 Force max component initial, final = 0.842803 9.92966e-12 Final line search alpha, max atom move = 1 9.92966e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70716 | 0.70716 | 0.70716 | 0.0 | 84.46 Neigh | 0.030335 | 0.030335 | 0.030335 | 0.0 | 3.62 Comm | 0.024365 | 0.024365 | 0.024365 | 0.0 | 2.91 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.09 Other | | 0.07447 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1174775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174775 -410.01267 -410.01267 268.66318 -235.63705 20.832159 1020.7944 -410.01267 0 1174800 -410.01715 -410.01715 136.55669 238.81092 21.438676 149.42047 -410.01715 0 1174900 -410.01739 -410.01739 -15.204974 -10.363318 -16.742801 -18.508803 -410.01739 0 1175000 -410.0174 -410.0174 -0.044100164 -0.0025774104 -0.079304092 -0.050418991 -410.0174 0 1175100 -410.0174 -410.0174 -0.13399158 -0.20663715 -0.10992503 -0.08541256 -410.0174 0 1175200 -410.0174 -410.0174 -0.0031042983 -0.032534628 -0.014438553 0.037660287 -410.0174 0 1175300 -410.0174 -410.0174 -3.465907e-05 -3.5141525e-05 -4.0315716e-05 -2.851997e-05 -410.0174 0 1175400 -410.0174 -410.0174 -1.3695853e-07 -1.496295e-07 -7.2069744e-07 4.5945137e-07 -410.0174 0 1175500 -410.0174 -410.0174 3.7720832e-09 3.3134214e-09 1.1028525e-09 6.8999756e-09 -410.0174 0 1175506 -410.0174 -410.0174 2.0464492e-08 1.3265735e-09 -1.3585409e-09 6.1425443e-08 -410.0174 0 Loop time of 0.844972 on 1 procs for 731 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.012671721 -410.017396776 -410.017396776 Force two-norm initial, final = 0.944071 5.30561e-11 Force max component initial, final = 0.873964 5.25792e-11 Final line search alpha, max atom move = 1 5.25792e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71681 | 0.71681 | 0.71681 | 0.0 | 84.83 Neigh | 0.026063 | 0.026063 | 0.026063 | 0.0 | 3.08 Comm | 0.02444 | 0.02444 | 0.02444 | 0.0 | 2.89 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.10 Other | | 0.07661 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175506 -410.05536 -410.05536 -164.42235 -46.475677 52.762149 -499.55353 -410.05536 0 1175600 -410.05646 -410.05646 0.25662541 9.8895901 -4.7120475 -4.4076664 -410.05646 0 1175700 -410.05647 -410.05647 -0.060878846 -1.2975998 1.5718953 -0.45693202 -410.05647 0 1175800 -410.05647 -410.05647 0.016863023 0.17683588 -0.11335611 -0.012890705 -410.05647 0 1175900 -410.05647 -410.05647 0.03928308 -0.057925737 -0.1148528 0.29062778 -410.05647 0 1176000 -410.05647 -410.05647 5.2810193e-06 1.2134351e-05 2.188336e-06 1.5203712e-06 -410.05647 0 1176100 -410.05647 -410.05647 3.0411753e-07 4.225905e-07 4.6885752e-07 2.0904555e-08 -410.05647 0 1176200 -410.05647 -410.05647 7.0425577e-09 9.7053016e-09 7.8477839e-09 3.5745877e-09 -410.05647 0 1176274 -410.05647 -410.05647 -8.1034739e-09 -2.24745e-08 1.8828453e-08 -2.0664374e-08 -410.05647 0 Loop time of 0.801313 on 1 procs for 768 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.055364461 -410.056465532 -410.056465532 Force two-norm initial, final = 0.451461 3.1089e-11 Force max component initial, final = 0.427792 1.92432e-11 Final line search alpha, max atom move = 1 1.92432e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68516 | 0.68516 | 0.68516 | 0.0 | 85.50 Neigh | 0.021983 | 0.021983 | 0.021983 | 0.0 | 2.74 Comm | 0.022857 | 0.022857 | 0.022857 | 0.0 | 2.85 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.09 Other | | 0.07045 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 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 : 1176274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176274 -409.97616 -409.97616 261.92867 -220.86064 41.14108 965.50558 -409.97616 0 1176300 -409.97994 -409.97994 -30.147519 -82.709565 -33.499073 25.766082 -409.97994 0 1176400 -409.98028 -409.98028 -5.4605042 -6.1737564 -13.932115 3.7243588 -409.98028 0 1176500 -409.98028 -409.98028 -0.17669946 0.0021014372 -0.43226211 -0.099937718 -409.98028 0 1176600 -409.98028 -409.98028 -0.59155658 -1.2600533 -0.36211818 -0.15249825 -409.98028 0 1176700 -409.98028 -409.98028 0.00083049029 0.00037490142 -0.0070375634 0.0091541329 -409.98028 0 1176800 -409.98028 -409.98028 8.9222965e-05 -0.011755881 -0.0024029939 0.014426544 -409.98028 0 1176900 -409.98028 -409.98028 1.386964e-05 1.7609297e-05 -8.0135617e-05 0.00010413524 -409.98028 0 1176909 -409.98028 -409.98028 0.00014297239 0.00018759057 -7.6409927e-05 0.00031773654 -409.98028 0 Loop time of 0.716805 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 = -409.976156693 -409.980282959 -409.980282959 Force two-norm initial, final = 0.891683 3.2933e-07 Force max component initial, final = 0.826694 2.72007e-07 Final line search alpha, max atom move = 1 2.72007e-07 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60444 | 0.60444 | 0.60444 | 0.0 | 84.32 Neigh | 0.026558 | 0.026558 | 0.026558 | 0.0 | 3.71 Comm | 0.020955 | 0.020955 | 0.020955 | 0.0 | 2.92 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.10 Other | | 0.064 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1176909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176909 -409.90747 -409.90747 267.86881 -167.55994 46.793869 924.37249 -409.90747 0 1177000 -409.91108 -409.91108 -8.1134118 11.955268 -9.0441088 -27.251394 -409.91108 0 1177100 -409.9111 -409.9111 -1.18064 -1.7622915 -1.9905588 0.21093032 -409.9111 0 1177200 -409.9111 -409.9111 -0.070914591 -0.10592809 0.011423909 -0.11823959 -409.9111 0 1177300 -409.9111 -409.9111 0.0027986491 -0.018311946 -0.047112643 0.073820536 -409.9111 0 1177400 -409.9111 -409.9111 -0.00088103335 -0.0013027859 -0.00068220689 -0.00065810723 -409.9111 0 1177500 -409.9111 -409.9111 1.4595876e-07 -2.2199793e-06 -7.8632376e-07 3.4441793e-06 -409.9111 0 1177600 -409.9111 -409.9111 -8.1809938e-08 -4.320595e-08 -1.3526628e-07 -6.6957581e-08 -409.9111 0 1177670 -409.9111 -409.9111 -7.3653362e-09 -5.7054174e-09 -8.3224128e-09 -8.0681784e-09 -409.9111 0 Loop time of 0.868879 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 = -409.907468745 -409.911096612 -409.911096612 Force two-norm initial, final = 0.84443 1.4396e-11 Force max component initial, final = 0.791649 7.12899e-12 Final line search alpha, max atom move = 1 7.12899e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73927 | 0.73927 | 0.73927 | 0.0 | 85.08 Neigh | 0.025619 | 0.025619 | 0.025619 | 0.0 | 2.95 Comm | 0.024862 | 0.024862 | 0.024862 | 0.0 | 2.86 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.10 Other | | 0.07814 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 1177670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177670 -409.8492 -409.8492 256.9749 -105.52377 43.530682 832.91779 -409.8492 0 1177700 -409.8519 -409.8519 124.51244 78.087755 168.02747 127.42211 -409.8519 0 1177800 -409.85205 -409.85205 1.044654 2.7568507 -5.6061243 5.9832355 -409.85205 0 1177900 -409.85206 -409.85206 -0.77666686 0.99558312 -1.1593799 -2.1662038 -409.85206 0 1178000 -409.85206 -409.85206 -0.53142957 -0.58341237 -0.29710988 -0.71376646 -409.85206 0 1178100 -409.85206 -409.85206 3.5205286e-05 0.00025212193 -0.00039740428 0.00025089821 -409.85206 0 1178200 -409.85206 -409.85206 2.2388406e-05 2.8489184e-05 1.7147631e-05 2.1528402e-05 -409.85206 0 1178300 -409.85206 -409.85206 4.8563365e-10 -7.9840578e-09 2.0866286e-09 7.3543301e-09 -409.85206 0 1178324 -409.85206 -409.85206 2.1005577e-08 1.9980358e-08 2.0185348e-08 2.2851024e-08 -409.85206 0 Loop time of 0.69927 on 1 procs for 654 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.84920036 -409.852057666 -409.852057666 Force two-norm initial, final = 0.753563 3.87809e-11 Force max component initial, final = 0.713492 1.95725e-11 Final line search alpha, max atom move = 1 1.95725e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58748 | 0.58748 | 0.58748 | 0.0 | 84.01 Neigh | 0.030636 | 0.030636 | 0.030636 | 0.0 | 4.38 Comm | 0.020299 | 0.020299 | 0.020299 | 0.0 | 2.90 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.10 Other | | 0.06 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4225 ave 4225 max 4225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1178324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178324 -409.80256 -409.80256 224.64009 -58.44647 32.861214 699.50553 -409.80256 0 1178400 -409.80452 -409.80452 2.6587682 6.528269 5.6458546 -4.1978191 -409.80452 0 1178500 -409.80453 -409.80453 -2.390802 -4.6674967 -1.5729046 -0.93200485 -409.80453 0 1178600 -409.80453 -409.80453 -0.33125738 -0.66652043 0.51442028 -0.84167198 -409.80453 0 1178700 -409.80453 -409.80453 -0.0019843837 0.095391445 -0.046554328 -0.054790269 -409.80453 0 1178800 -409.80453 -409.80453 0.00019625652 0.017289732 -0.011158887 -0.0055420753 -409.80453 0 1178900 -409.80453 -409.80453 -0.00045738438 0.0012113447 0.00095678659 -0.0035402845 -409.80453 0 1179000 -409.80453 -409.80453 -1.3692687e-05 -2.4846564e-05 2.6517436e-06 -1.888324e-05 -409.80453 0 1179100 -409.80453 -409.80453 5.428608e-09 -1.6693551e-07 1.1638218e-07 6.6839159e-08 -409.80453 0 1179169 -409.80453 -409.80453 6.6132192e-09 -6.3939354e-09 -4.4427981e-09 3.0676391e-08 -409.80453 0 Loop time of 0.918732 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 = -409.802555974 -409.804531222 -409.804531222 Force two-norm initial, final = 0.629013 3.22364e-11 Force max component initial, final = 0.599344 2.62819e-11 Final line search alpha, max atom move = 1 2.62819e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78437 | 0.78437 | 0.78437 | 0.0 | 85.37 Neigh | 0.024003 | 0.024003 | 0.024003 | 0.0 | 2.61 Comm | 0.026409 | 0.026409 | 0.026409 | 0.0 | 2.87 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.09 Other | | 0.08294 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179169 -409.76754 -409.76754 173.59862 -38.8761 18.454523 541.21744 -409.76754 0 1179200 -409.76864 -409.76864 15.860502 23.571202 9.2150896 14.795216 -409.76864 0 1179300 -409.7687 -409.7687 -1.0731083 -3.0983577 -1.7835509 1.6625838 -409.7687 0 1179400 -409.7687 -409.7687 0.016428784 0.26858129 -0.61102724 0.39173231 -409.7687 0 1179500 -409.7687 -409.7687 0.00054293879 0.00082419408 0.00066204762 0.00014257469 -409.7687 0 1179600 -409.7687 -409.7687 3.4616387e-07 -3.4123301e-06 -2.3147754e-06 6.7655971e-06 -409.7687 0 1179685 -409.7687 -409.7687 -9.5841754e-09 -1.6793805e-08 -8.4567411e-09 -3.5019803e-09 -409.7687 0 Loop time of 0.593312 on 1 procs for 516 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.767541615 -409.768698052 -409.768698052 Force two-norm initial, final = 0.485041 2.10306e-11 Force max component initial, final = 0.463815 1.43949e-11 Final line search alpha, max atom move = 1 1.43949e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5017 | 0.5017 | 0.5017 | 0.0 | 84.56 Neigh | 0.020577 | 0.020577 | 0.020577 | 0.0 | 3.47 Comm | 0.017069 | 0.017069 | 0.017069 | 0.0 | 2.88 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.09 Other | | 0.05331 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179685 -409.74418 -409.74418 116.39026 -32.663363 7.147008 374.68714 -409.74418 0 1179700 -409.74463 -409.74463 11.355287 -54.58647 77.82 10.832331 -409.74463 0 1179800 -409.74471 -409.74471 0.10059441 -0.0028956498 0.065140535 0.23953836 -409.74471 0 1179900 -409.74471 -409.74471 -0.089514498 -0.12869951 -0.12191031 -0.017933665 -409.74471 0 1180000 -409.74471 -409.74471 0.010490663 -0.010447564 -0.028479545 0.070399098 -409.74471 0 1180100 -409.74471 -409.74471 0.00016589839 0.0021115139 -0.0008070833 -0.00080673542 -409.74471 0 1180200 -409.74471 -409.74471 2.8357288e-06 0.00016153697 -0.00014156312 -1.1466663e-05 -409.74471 0 1180300 -409.74471 -409.74471 5.3631135e-07 2.0677881e-06 1.4011929e-06 -1.8600469e-06 -409.74471 0 1180386 -409.74471 -409.74471 3.3043251e-10 -1.2989153e-08 5.8157277e-09 8.1647229e-09 -409.74471 0 Loop time of 0.799746 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 = -409.744177461 -409.744707253 -409.744707253 Force two-norm initial, final = 0.334856 1.68035e-11 Force max component initial, final = 0.321151 1.11348e-11 Final line search alpha, max atom move = 1 1.11348e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6731 | 0.6731 | 0.6731 | 0.0 | 84.16 Neigh | 0.029969 | 0.029969 | 0.029969 | 0.0 | 3.75 Comm | 0.023713 | 0.023713 | 0.023713 | 0.0 | 2.97 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.09 Other | | 0.07208 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1180386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180386 -409.73318 -409.73318 67.060004 -11.895186 3.0358043 210.03939 -409.73318 0 1180400 -409.7333 -409.7333 -66.814642 -38.513678 -60.632516 -101.29773 -409.7333 0 1180500 -409.73333 -409.73333 -0.34391644 -0.37531458 -0.87494181 0.21850707 -409.73333 0 1180600 -409.73333 -409.73333 -0.02597854 -0.027793677 -0.012795049 -0.037346893 -409.73333 0 1180700 -409.73333 -409.73333 -0.041946637 -0.021570998 -0.058542351 -0.045726561 -409.73333 0 1180800 -409.73333 -409.73333 -2.4571563e-05 -3.0715241e-05 -1.8268114e-05 -2.4731332e-05 -409.73333 0 1180900 -409.73333 -409.73333 5.0862419e-08 3.5161329e-08 -1.7578912e-08 1.3500484e-07 -409.73333 0 1180923 -409.73333 -409.73333 -1.8262479e-09 -6.6352495e-09 -2.8105729e-09 3.9670786e-09 -409.73333 0 Loop time of 0.602235 on 1 procs for 537 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 = -409.733179614 -409.733328116 -409.733328116 Force two-norm initial, final = 0.185934 1.1953e-11 Force max component initial, final = 0.180048 5.68823e-12 Final line search alpha, max atom move = 1 5.68823e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51616 | 0.51616 | 0.51616 | 0.0 | 85.71 Neigh | 0.01356 | 0.01356 | 0.01356 | 0.0 | 2.25 Comm | 0.017124 | 0.017124 | 0.017124 | 0.0 | 2.84 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.10 Other | | 0.05464 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4246 ave 4246 max 4246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180923 -409.73519 -409.73519 27.254388 29.662086 3.5944951 48.506583 -409.73519 0 1181000 -409.7352 -409.7352 -0.58494347 -1.0051731 -0.70914776 -0.04050955 -409.7352 0 1181100 -409.7352 -409.7352 -1.1081409 0.3087261 -1.4361911 -2.1969578 -409.7352 0 1181200 -409.73521 -409.73521 -0.48104439 0.00065492578 -0.63210483 -0.81168325 -409.73521 0 1181300 -409.73521 -409.73521 -0.9148557 -1.3581473 -0.68271253 -0.70370729 -409.73521 0 1181400 -409.73521 -409.73521 -0.0067689283 -0.0089490342 -0.009749561 -0.0016081898 -409.73521 0 1181500 -409.73521 -409.73521 -2.1173361e-05 -6.26012e-05 -8.5770642e-05 8.485176e-05 -409.73521 0 1181600 -409.73521 -409.73521 1.7218951e-10 -2.0581492e-08 7.5189512e-09 1.357911e-08 -409.73521 0 1181700 -409.73521 -409.73521 -2.9826404e-09 2.1593868e-08 1.9408271e-08 -4.995006e-08 -409.73521 0 1181719 -409.73521 -409.73521 8.5266418e-09 -3.4513759e-08 6.5167659e-09 5.3576918e-08 -409.73521 0 Loop time of 0.850299 on 1 procs for 796 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.735192825 -409.735205215 -409.735205215 Force two-norm initial, final = 0.0505632 5.78883e-11 Force max component initial, final = 0.0415829 4.59296e-11 Final line search alpha, max atom move = 1 4.59296e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7442 | 0.7442 | 0.7442 | 0.0 | 87.52 Neigh | 0.004858 | 0.004858 | 0.004858 | 0.0 | 0.57 Comm | 0.023436 | 0.023436 | 0.023436 | 0.0 | 2.76 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.10 Other | | 0.07678 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1181719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181719 -409.74977 -409.74977 -18.759092 59.597408 2.8299354 -118.70462 -409.74977 0 1181800 -409.74989 -409.74989 0.52827112 -1.8024097 2.5136941 0.8735289 -409.74989 0 1181900 -409.74989 -409.74989 0.11910112 -0.024418337 0.56072201 -0.17900031 -409.74989 0 1182000 -409.74989 -409.74989 0.075319808 -0.046245518 0.40954496 -0.13734001 -409.74989 0 1182100 -409.74989 -409.74989 -0.055474828 -0.050055306 -0.058062094 -0.058307084 -409.74989 0 1182111 -409.74989 -409.74989 -0.020774231 -0.019782425 -0.020293826 -0.022246443 -409.74989 0 Loop time of 0.427161 on 1 procs for 392 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.749772212 -409.749888667 -409.749888667 Force two-norm initial, final = 0.123296 3.10605e-05 Force max component initial, final = 0.101763 1.90719e-05 Final line search alpha, max atom move = 1 1.90719e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.362 | 0.362 | 0.362 | 0.0 | 84.74 Neigh | 0.015376 | 0.015376 | 0.015376 | 0.0 | 3.60 Comm | 0.012256 | 0.012256 | 0.012256 | 0.0 | 2.87 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.02 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.10 Other | | 0.03705 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182111 -409.77568 -409.77568 -81.392447 58.826584 -4.2669891 -298.73693 -409.77568 0 1182200 -409.77616 -409.77616 -4.0490213 -8.5993201 -9.2176629 5.6699192 -409.77616 0 1182300 -409.77616 -409.77616 -0.40129082 0.40342684 -1.4012648 -0.2060345 -409.77616 0 1182400 -409.77616 -409.77616 0.027355324 0.024948071 0.031719457 0.025398444 -409.77616 0 1182500 -409.77616 -409.77616 0.0010578778 0.00021600965 0.0018912629 0.0010663608 -409.77616 0 1182600 -409.77616 -409.77616 -3.4035981e-08 -4.3680823e-08 -3.5767218e-08 -2.2659903e-08 -409.77616 0 1182636 -409.77616 -409.77616 -8.6501422e-09 -1.2291733e-08 -1.1458819e-08 -2.1998748e-09 -409.77616 0 Loop time of 0.589376 on 1 procs for 525 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.7756756 -409.776160904 -409.776160904 Force two-norm initial, final = 0.276416 3.44132e-11 Force max component initial, final = 0.256095 1.05359e-11 Final line search alpha, max atom move = 1 1.05359e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49619 | 0.49619 | 0.49619 | 0.0 | 84.19 Neigh | 0.023818 | 0.023818 | 0.023818 | 0.0 | 4.04 Comm | 0.017145 | 0.017145 | 0.017145 | 0.0 | 2.91 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.10 Other | | 0.05155 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1182636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182636 -409.81223 -409.81223 -152.18413 49.048874 -17.757253 -487.84401 -409.81223 0 1182700 -409.81333 -409.81333 8.3283141 21.089596 0.4446869 3.4506594 -409.81333 0 1182800 -409.81336 -409.81336 3.3009834 4.6653128 3.4977076 1.7399298 -409.81336 0 1182900 -409.81337 -409.81337 1.627372 2.4404752 -0.72158847 3.1632293 -409.81337 0 1183000 -409.81337 -409.81337 -0.056831794 -0.10634975 -0.073240864 0.0090952297 -409.81337 0 1183100 -409.81337 -409.81337 -0.001800561 -0.0017546676 -0.0073357123 0.0036886969 -409.81337 0 1183200 -409.81337 -409.81337 -0.00024132961 -0.0018190932 0.00067179929 0.00042330509 -409.81337 0 1183300 -409.81337 -409.81337 -0.00011214038 -8.7764339e-05 -0.00027836427 2.9707458e-05 -409.81337 0 1183400 -409.81337 -409.81337 9.9211125e-07 1.9880719e-06 1.3279631e-06 -3.3970123e-07 -409.81337 0 1183441 -409.81337 -409.81337 4.6226916e-08 3.9113098e-08 3.1665687e-08 6.7901962e-08 -409.81337 0 Loop time of 0.902785 on 1 procs for 805 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.812226703 -409.813365941 -409.813365941 Force two-norm initial, final = 0.441491 7.79196e-11 Force max component initial, final = 0.418174 5.82079e-11 Final line search alpha, max atom move = 1 5.82079e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75281 | 0.75281 | 0.75281 | 0.0 | 83.39 Neigh | 0.045157 | 0.045157 | 0.045157 | 0.0 | 5.00 Comm | 0.026382 | 0.026382 | 0.026382 | 0.0 | 2.92 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.09 Other | | 0.07746 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1183441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183441 -409.85984 -409.85984 -215.51972 55.719285 -32.491617 -669.78683 -409.85984 0 1183500 -409.86183 -409.86183 23.316201 22.640629 20.199015 27.10896 -409.86183 0 1183600 -409.86187 -409.86187 -2.0087794 -1.7428524 -1.090418 -3.1930679 -409.86187 0 1183700 -409.86187 -409.86187 -0.80126342 -0.36708943 -0.63588407 -1.4008168 -409.86187 0 1183800 -409.86187 -409.86187 -0.42317244 -0.96876737 -0.48533892 0.18458896 -409.86187 0 1183900 -409.86187 -409.86187 0.02102039 0.03835739 0.042506472 -0.017802691 -409.86187 0 1184000 -409.86187 -409.86187 0.029761049 0.027412799 -0.0018858465 0.063756194 -409.86187 0 1184100 -409.86187 -409.86187 -0.0019789241 -0.053313964 0.0056167718 0.041760419 -409.86187 0 1184200 -409.86187 -409.86187 5.8817174e-06 -1.6977231e-06 1.1539257e-05 7.803618e-06 -409.86187 0 1184300 -409.86187 -409.86187 -7.6322304e-09 2.2323003e-09 5.3826709e-09 -3.0511662e-08 -409.86187 0 Loop time of 0.966745 on 1 procs for 859 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.859840446 -409.861867761 -409.861867761 Force two-norm initial, final = 0.602617 3.70671e-11 Force max component initial, final = 0.57405 2.61524e-11 Final line search alpha, max atom move = 1 2.61524e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82848 | 0.82848 | 0.82848 | 0.0 | 85.70 Neigh | 0.024087 | 0.024087 | 0.024087 | 0.0 | 2.49 Comm | 0.027121 | 0.027121 | 0.027121 | 0.0 | 2.81 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.09 Other | | 0.08602 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1184300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184300 -409.91893 -409.91893 -257.11478 88.520478 -41.837487 -818.02732 -409.91893 0 1184400 -409.9219 -409.9219 -1.3576959 -1.8890598 1.4204412 -3.6044692 -409.9219 0 1184500 -409.92191 -409.92191 -0.42523157 -0.46275099 -0.44450476 -0.36843895 -409.92191 0 1184600 -409.92191 -409.92191 0.30942595 0.27450156 0.47833968 0.1754366 -409.92191 0 1184700 -409.92191 -409.92191 0.0076664663 0.029487997 -0.023744438 0.01725584 -409.92191 0 1184800 -409.92191 -409.92191 0.00012052061 -0.00015115866 0.00053885918 -2.6138681e-05 -409.92191 0 1184869 -409.92191 -409.92191 -3.4526539e-05 0.00017016209 -0.0001908346 -8.2907111e-05 -409.92191 0 Loop time of 0.663941 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 = -409.918933219 -409.921907855 -409.921907855 Force two-norm initial, final = 0.736335 2.3211e-07 Force max component initial, final = 0.700958 1.63483e-07 Final line search alpha, max atom move = 1 1.63483e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55376 | 0.55376 | 0.55376 | 0.0 | 83.40 Neigh | 0.032827 | 0.032827 | 0.032827 | 0.0 | 4.94 Comm | 0.019234 | 0.019234 | 0.019234 | 0.0 | 2.90 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.09 Other | | 0.05738 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1184869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184869 -409.9885 -409.9885 -274.01312 134.4124 -43.138697 -913.31306 -409.9885 0 1184900 -409.99202 -409.99202 -7.434094 -2.4204599 3.5979534 -23.479775 -409.99202 0 1185000 -409.99226 -409.99226 -0.90763292 -2.4441088 -0.013939188 -0.26485078 -409.99226 0 1185100 -409.99226 -409.99226 -0.62292937 -0.28105301 -0.85188043 -0.73585467 -409.99226 0 1185200 -409.99226 -409.99226 -0.67739958 0.037884658 -0.70746309 -1.3626203 -409.99226 0 1185300 -409.99226 -409.99226 0.0061084208 -0.00082940864 0.03032325 -0.011168579 -409.99226 0 1185400 -409.99226 -409.99226 -0.00033017844 0.013103177 -0.023476993 0.0093832801 -409.99226 0 1185500 -409.99226 -409.99226 3.2703171e-05 0.00023159878 -5.2773663e-05 -8.0715606e-05 -409.99226 0 1185600 -409.99226 -409.99226 3.1536098e-08 3.4314166e-09 -2.2234631e-07 3.1352319e-07 -409.99226 0 1185677 -409.99226 -409.99226 1.6664076e-09 -4.9591925e-08 3.0002255e-08 2.4588893e-08 -409.99226 0 Loop time of 0.943617 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 = -409.988504728 -409.992262891 -409.992262891 Force two-norm initial, final = 0.825928 5.43952e-11 Force max component initial, final = 0.782418 4.2467e-11 Final line search alpha, max atom move = 1 4.2467e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79431 | 0.79431 | 0.79431 | 0.0 | 84.18 Neigh | 0.037815 | 0.037815 | 0.037815 | 0.0 | 4.01 Comm | 0.02718 | 0.02718 | 0.02718 | 0.0 | 2.88 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.09 Other | | 0.08328 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1185677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185677 -410.06552 -410.06552 -270.73867 176.2695 -36.837009 -951.64849 -410.06552 0 1185700 -410.0694 -410.0694 -26.021159 -43.994828 -4.0132957 -30.055353 -410.0694 0 1185800 -410.06973 -410.06973 -12.300357 3.3459332 -12.677459 -27.569544 -410.06973 0 1185900 -410.06973 -410.06973 -0.89252191 0.023427546 -1.0813431 -1.6196502 -410.06973 0 1186000 -410.06973 -410.06973 -0.087583925 -0.33521215 -0.10381561 0.17627599 -410.06973 0 1186100 -410.06973 -410.06973 0.068426522 0.08536832 0.059128348 0.060782898 -410.06973 0 1186200 -410.06973 -410.06973 9.2070755e-05 -0.00016536743 0.00013395034 0.00030762935 -410.06973 0 1186300 -410.06973 -410.06973 2.8246539e-06 2.8786863e-06 3.223382e-06 2.3718934e-06 -410.06973 0 1186400 -410.06973 -410.06973 7.1174704e-10 4.0131633e-09 7.1221327e-09 -9.000055e-09 -410.06973 0 1186500 -410.06973 -410.06973 1.9780601e-08 5.1709079e-08 -8.2361818e-09 1.5868904e-08 -410.06973 0 1186543 -410.06973 -410.06973 6.8647409e-10 8.4703806e-10 1.62628e-09 -4.1389581e-10 -410.06973 0 Loop time of 0.9898 on 1 procs for 866 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.065521912 -410.069733668 -410.069733668 Force two-norm initial, final = 0.866479 2.62827e-12 Force max component initial, final = 0.815053 1.39253e-12 Final line search alpha, max atom move = 1 1.39253e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85221 | 0.85221 | 0.85221 | 0.0 | 86.10 Neigh | 0.020215 | 0.020215 | 0.020215 | 0.0 | 2.04 Comm | 0.027572 | 0.027572 | 0.027572 | 0.0 | 2.79 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.09 Other | | 0.0887 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 1186543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186543 -410.14522 -410.14522 -255.90781 199.2743 -27.772758 -939.22498 -410.14522 0 1186600 -410.14937 -410.14937 -18.029638 -25.755616 41.871386 -70.204684 -410.14937 0 1186700 -410.14947 -410.14947 -0.61162054 -0.30791498 0.069503117 -1.5964498 -410.14947 0 1186800 -410.14947 -410.14947 -0.98315917 -1.3985376 -1.3187819 -0.23215793 -410.14947 0 1186900 -410.14947 -410.14947 -0.98252032 -0.5730352 -1.2438855 -1.1306403 -410.14947 0 1187000 -410.14947 -410.14947 0.0082089996 0.070938092 -0.083750505 0.037439411 -410.14947 0 1187100 -410.14947 -410.14947 0.014662069 0.0086459476 0.0023173629 0.033022897 -410.14947 0 1187200 -410.14947 -410.14947 0.001192194 0.0090615792 0.0077856193 -0.013270616 -410.14947 0 1187300 -410.14947 -410.14947 -0.0020735179 -0.0020131346 -0.0021488746 -0.0020585447 -410.14947 0 1187400 -410.14947 -410.14947 -1.7025732e-07 -6.93073e-07 -5.282954e-07 7.1059643e-07 -410.14947 0 1187498 -410.14947 -410.14947 -1.7903086e-08 8.2154241e-09 -2.5564993e-08 -3.635969e-08 -410.14947 0 Loop time of 1.0522 on 1 procs for 955 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.145218637 -410.149470615 -410.149470615 Force two-norm initial, final = 0.860318 4.02774e-11 Force max component initial, final = 0.804216 3.114e-11 Final line search alpha, max atom move = 1 3.114e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89519 | 0.89519 | 0.89519 | 0.0 | 85.08 Neigh | 0.034738 | 0.034738 | 0.034738 | 0.0 | 3.30 Comm | 0.030007 | 0.030007 | 0.030007 | 0.0 | 2.85 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.02 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.10 Other | | 0.091 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 73 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 : 1187498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187498 -410.22171 -410.22171 -238.21312 187.72712 -22.531563 -879.8349 -410.22171 0 1187500 -410.22197 -410.22197 -90.205474 -147.25808 -150.92133 27.562987 -410.22197 0 1187600 -410.22553 -410.22553 54.274458 37.825256 63.032082 61.966037 -410.22553 0 1187700 -410.22554 -410.22554 0.037906097 -2.2222215 1.1165414 1.2193984 -410.22554 0 1187800 -410.22554 -410.22554 0.024998564 0.022823139 0.021323428 0.030849125 -410.22554 0 1187900 -410.22554 -410.22554 -5.0197001e-07 -4.0960606e-05 1.4341819e-05 2.5112876e-05 -410.22554 0 1188000 -410.22554 -410.22554 -6.5908303e-10 -9.7998219e-10 6.8522626e-11 -1.0657895e-09 -410.22554 0 1188024 -410.22554 -410.22554 -1.220038e-08 -1.4733216e-08 -5.7522929e-09 -1.6115631e-08 -410.22554 0 Loop time of 0.61191 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 = -410.221705923 -410.225537466 -410.225537466 Force two-norm initial, final = 0.806679 1.98737e-11 Force max component initial, final = 0.753194 1.37991e-11 Final line search alpha, max atom move = 1 1.37991e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50309 | 0.50309 | 0.50309 | 0.0 | 82.22 Neigh | 0.039128 | 0.039128 | 0.039128 | 0.0 | 6.39 Comm | 0.017807 | 0.017807 | 0.017807 | 0.0 | 2.91 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.09 Other | | 0.05119 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1188024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188024 -410.28847 -410.28847 -217.15774 137.06564 -24.123401 -764.41547 -410.28847 0 1188100 -410.29138 -410.29138 0.6581405 11.343665 -60.841632 51.472389 -410.29138 0 1188200 -410.2914 -410.2914 0.40583312 0.92078271 0.64293088 -0.34621423 -410.2914 0 1188300 -410.2914 -410.2914 0.60577792 -0.24330609 1.5200543 0.54058554 -410.2914 0 1188400 -410.2914 -410.2914 0.01041596 0.024805104 0.021701402 -0.015258625 -410.2914 0 1188500 -410.2914 -410.2914 0.0036050061 0.011106767 0.0013727294 -0.0016644787 -410.2914 0 1188564 -410.2914 -410.2914 0.00059420721 0.00095605766 0.00035394391 0.00047262005 -410.2914 0 Loop time of 0.600488 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 = -410.288474563 -410.291398603 -410.291398603 Force two-norm initial, final = 0.696849 9.63887e-07 Force max component initial, final = 0.654252 8.17945e-07 Final line search alpha, max atom move = 1 8.17945e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50755 | 0.50755 | 0.50755 | 0.0 | 84.52 Neigh | 0.024005 | 0.024005 | 0.024005 | 0.0 | 4.00 Comm | 0.016934 | 0.016934 | 0.016934 | 0.0 | 2.82 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.09 Other | | 0.05133 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188564 -410.33878 -410.33878 -180.96255 59.323387 -25.646441 -576.56461 -410.33878 0 1188600 -410.34032 -410.34032 28.902735 35.397272 53.751938 -2.4410056 -410.34032 0 1188700 -410.34044 -410.34044 4.8553781 0.76527717 8.8222981 4.978559 -410.34044 0 1188800 -410.34044 -410.34044 -1.4534706 2.4822858 -4.4482445 -2.394453 -410.34044 0 1188900 -410.34044 -410.34044 -0.057982144 -0.50846933 1.1817766 -0.84725368 -410.34044 0 1189000 -410.34044 -410.34044 -0.00064260881 0.0085037261 0.0059699763 -0.016401529 -410.34044 0 1189100 -410.34044 -410.34044 4.7023155e-06 -8.2081475e-05 -6.7723062e-05 0.00016391148 -410.34044 0 1189113 -410.34044 -410.34044 -6.0494289e-06 2.0923545e-05 1.9246769e-05 -5.8318601e-05 -410.34044 0 Loop time of 0.619711 on 1 procs for 549 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.338781382 -410.340443542 -410.340443542 Force two-norm initial, final = 0.520671 5.92748e-08 Force max component initial, final = 0.493382 4.99116e-08 Final line search alpha, max atom move = 1 4.99116e-08 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5165 | 0.5165 | 0.5165 | 0.0 | 83.34 Neigh | 0.032223 | 0.032223 | 0.032223 | 0.0 | 5.20 Comm | 0.018273 | 0.018273 | 0.018273 | 0.0 | 2.95 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.10 Other | | 0.05201 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 1189113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189113 -410.36651 -410.36651 -119.50878 -27.409901 -16.627686 -314.48876 -410.36651 0 1189200 -410.36699 -410.36699 10.036085 15.293882 -5.4389912 20.253364 -410.36699 0 1189300 -410.36701 -410.36701 1.7433994 3.7671597 0.69308076 0.76995788 -410.36701 0 1189400 -410.36702 -410.36702 1.1232596 1.5630425 1.4756729 0.33106331 -410.36702 0 1189500 -410.36702 -410.36702 0.46123753 -1.4103211 3.0979657 -0.30393195 -410.36702 0 1189600 -410.36702 -410.36702 -0.0063484193 -0.0065200765 -0.0060706499 -0.0064545316 -410.36702 0 1189700 -410.36702 -410.36702 4.2738821e-05 0.00015005462 -1.2109281e-05 -9.7288713e-06 -410.36702 0 1189794 -410.36702 -410.36702 1.1855279e-07 1.3853131e-07 1.5072671e-07 6.6400344e-08 -410.36702 0 Loop time of 0.747591 on 1 procs for 681 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.366513046 -410.367017714 -410.367017714 Force two-norm initial, final = 0.28403 2.09879e-10 Force max component initial, final = 0.269076 1.28948e-10 Final line search alpha, max atom move = 1 1.28948e-10 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63272 | 0.63272 | 0.63272 | 0.0 | 84.63 Neigh | 0.029871 | 0.029871 | 0.029871 | 0.0 | 4.00 Comm | 0.021333 | 0.021333 | 0.021333 | 0.0 | 2.85 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.09 Other | | 0.06286 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 1189794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189794 -410.36807 -410.36807 -37.921599 -111.0803 5.6995255 -8.3840234 -410.36807 0 1189800 -410.3681 -410.3681 5.0355166 11.038656 2.0519434 2.0159507 -410.3681 0 1189900 -410.36811 -410.36811 -2.411203 -2.6028937 -4.5317177 -0.098997436 -410.36811 0 1190000 -410.36811 -410.36811 -0.44575856 -0.18536507 -0.51587218 -0.63603842 -410.36811 0 1190100 -410.36811 -410.36811 -0.90734458 -1.1003034 0.95715678 -2.5788871 -410.36811 0 1190200 -410.36811 -410.36811 -0.34691142 -0.049431485 -0.46712183 -0.52418095 -410.36811 0 1190300 -410.36811 -410.36811 -0.00022954779 -0.00030948198 -0.00037549239 -3.6689875e-06 -410.36811 0 1190386 -410.36811 -410.36811 -3.671996e-06 6.2973342e-06 1.1988627e-06 -1.8512185e-05 -410.36811 0 Loop time of 0.646205 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 = -410.36806734 -410.368109032 -410.368109032 Force two-norm initial, final = 0.0985506 1.68402e-08 Force max component initial, final = 0.0950312 1.58369e-08 Final line search alpha, max atom move = 1 1.58369e-08 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56857 | 0.56857 | 0.56857 | 0.0 | 87.99 Neigh | 0.0024617 | 0.0024617 | 0.0024617 | 0.0 | 0.38 Comm | 0.017294 | 0.017294 | 0.017294 | 0.0 | 2.68 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.10 Other | | 0.05714 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1190386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190386 -410.34414 -410.34414 46.693718 -183.92524 36.952424 287.05397 -410.34414 0 1190400 -410.34453 -410.34453 -33.226315 -31.278149 -4.0739198 -64.326877 -410.34453 0 1190500 -410.34461 -410.34461 8.2221715 7.6364701 4.7031248 12.32692 -410.34461 0 1190600 -410.34461 -410.34461 0.13258317 1.670239 -0.093335146 -1.1791543 -410.34461 0 1190700 -410.34461 -410.34461 -0.17499539 -0.10564469 0.065645216 -0.48498668 -410.34461 0 1190800 -410.34461 -410.34461 -0.060038179 -0.086752346 -0.021795835 -0.071566357 -410.34461 0 1190900 -410.34461 -410.34461 -1.9556258e-05 0.0011515933 0.002557958 -0.0037682201 -410.34461 0 1191000 -410.34461 -410.34461 1.2912322e-06 2.2944239e-06 3.5848642e-06 -2.0055915e-06 -410.34461 0 1191100 -410.34461 -410.34461 -2.8114322e-07 -2.9795216e-07 -1.6378139e-07 -3.8169613e-07 -410.34461 0 1191174 -410.34461 -410.34461 4.9705069e-09 3.4663923e-09 7.9540714e-09 3.4910569e-09 -410.34461 0 Loop time of 0.891313 on 1 procs for 788 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.344139344 -410.344608301 -410.344608301 Force two-norm initial, final = 0.30618 9.54834e-12 Force max component initial, final = 0.245573 6.80456e-12 Final line search alpha, max atom move = 1 6.80456e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75811 | 0.75811 | 0.75811 | 0.0 | 85.06 Neigh | 0.029819 | 0.029819 | 0.029819 | 0.0 | 3.35 Comm | 0.025134 | 0.025134 | 0.025134 | 0.0 | 2.82 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.09 Other | | 0.07727 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1191174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191174 -410.29954 -410.29954 116.43134 -240.23228 69.796266 519.73003 -410.29954 0 1191200 -410.30082 -410.30082 14.748939 37.260682 18.228891 -11.242757 -410.30082 0 1191300 -410.30093 -410.30093 -1.3246174 0.12847294 -2.0956172 -2.0067079 -410.30093 0 1191400 -410.30094 -410.30094 -0.072713117 0.70964956 -1.3662184 0.43842947 -410.30094 0 1191500 -410.30094 -410.30094 -0.32340826 -0.87918978 0.034973508 -0.1260085 -410.30094 0 1191600 -410.30094 -410.30094 -0.00073842922 -0.23457598 -0.084042018 0.31640271 -410.30094 0 1191700 -410.30094 -410.30094 0.0030250159 0.01860404 -0.022280032 0.01275104 -410.30094 0 1191800 -410.30094 -410.30094 0.057326321 0.055195068 0.067100501 0.049683393 -410.30094 0 1191883 -410.30094 -410.30094 -2.0096464e-06 -0.00024425041 -0.00012711999 0.00036534146 -410.30094 0 Loop time of 0.807726 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.299539065 -410.300935521 -410.300935521 Force two-norm initial, final = 0.517185 1.20916e-06 Force max component initial, final = 0.444643 3.14753e-07 Final line search alpha, max atom move = 1 3.14753e-07 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67996 | 0.67996 | 0.67996 | 0.0 | 84.18 Neigh | 0.033932 | 0.033932 | 0.033932 | 0.0 | 4.20 Comm | 0.023358 | 0.023358 | 0.023358 | 0.0 | 2.89 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.10 Other | | 0.06954 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 Neighbor list builds = 67 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191883 -410.24114 -410.24114 164.00814 -274.59044 96.54623 670.06863 -410.24114 0 1191900 -410.24315 -410.24315 -7.4074251 9.3385809 10.282201 -41.843058 -410.24315 0 1192000 -410.2434 -410.2434 -2.6595253 -4.4548204 0.86781308 -4.3915687 -410.2434 0 1192100 -410.2434 -410.2434 -1.5822639 -3.7032672 0.57054623 -1.6140708 -410.2434 0 1192200 -410.2434 -410.2434 -1.2339657 -2.779942 -0.92299796 0.0010427831 -410.2434 0 1192300 -410.2434 -410.2434 -0.016437458 -0.098030666 0.054083898 -0.0053656053 -410.2434 0 1192400 -410.2434 -410.2434 0.0051973418 0.024213785 -0.0096442173 0.0010224579 -410.2434 0 1192500 -410.2434 -410.2434 -0.0012356868 -0.0012598018 -0.0012533089 -0.0011939498 -410.2434 0 1192600 -410.2434 -410.2434 -3.3611288e-07 -3.1502253e-07 -2.8041906e-07 -4.1289704e-07 -410.2434 0 1192700 -410.2434 -410.2434 2.8090558e-09 7.084187e-09 -2.4570945e-09 3.800075e-09 -410.2434 0 1192713 -410.2434 -410.2434 -1.4834495e-08 -3.6804951e-08 -4.658328e-09 -3.0402076e-09 -410.2434 0 Loop time of 0.924184 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 = -410.241143075 -410.243404936 -410.243404936 Force two-norm initial, final = 0.656564 3.23072e-11 Force max component initial, final = 0.573313 3.15028e-11 Final line search alpha, max atom move = 1 3.15028e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79217 | 0.79217 | 0.79217 | 0.0 | 85.72 Neigh | 0.024868 | 0.024868 | 0.024868 | 0.0 | 2.69 Comm | 0.025926 | 0.025926 | 0.025926 | 0.0 | 2.81 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.09 Other | | 0.08019 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192713 -410.17596 -410.17596 194.96522 -279.79873 112.51425 752.18014 -410.17596 0 1192800 -410.17872 -410.17872 -8.7599972 -33.015002 2.5572542 4.1777558 -410.17872 0 1192900 -410.17873 -410.17873 0.40174267 0.23402134 0.13616779 0.83503888 -410.17873 0 1193000 -410.17873 -410.17873 0.0088972933 0.0021034759 0.11770068 -0.093112276 -410.17873 0 1193086 -410.17873 -410.17873 0.00027205095 0.00046722931 9.5324456e-05 0.00025359908 -410.17873 0 Loop time of 0.418796 on 1 procs for 373 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.175961449 -410.17872688 -410.17872688 Force two-norm initial, final = 0.728844 1.98488e-06 Force max component initial, final = 0.643648 4.65379e-07 Final line search alpha, max atom move = 1 4.65379e-07 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34774 | 0.34774 | 0.34774 | 0.0 | 83.03 Neigh | 0.023617 | 0.023617 | 0.023617 | 0.0 | 5.64 Comm | 0.012252 | 0.012252 | 0.012252 | 0.0 | 2.93 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.09 Other | | 0.03476 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193086 -410.11031 -410.11031 215.26851 -252.87423 116.5709 782.10887 -410.11031 0 1193100 -410.11284 -410.11284 17.459792 66.869164 22.228356 -36.718144 -410.11284 0 1193200 -410.11316 -410.11316 1.968101 -4.8449942 0.45714512 10.292152 -410.11316 0 1193300 -410.11317 -410.11317 0.26360393 0.07950351 0.31162499 0.39968329 -410.11317 0 1193400 -410.11317 -410.11317 0.097850393 0.41664663 -0.14167873 0.01858328 -410.11317 0 1193500 -410.11317 -410.11317 -0.00029699012 0.00051348515 -0.00070452856 -0.00069992694 -410.11317 0 1193600 -410.11317 -410.11317 8.6775141e-07 -0.00011812995 -6.288375e-05 0.00018361695 -410.11317 0 1193700 -410.11317 -410.11317 -7.6277933e-09 -2.6434557e-09 -4.3469566e-08 2.3229642e-08 -410.11317 0 1193722 -410.11317 -410.11317 6.1978258e-09 1.497614e-08 5.4332712e-08 -5.0715374e-08 -410.11317 0 Loop time of 0.72321 on 1 procs for 636 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.110308386 -410.113165697 -410.113165697 Force two-norm initial, final = 0.746137 6.54904e-11 Force max component initial, final = 0.669359 4.6505e-11 Final line search alpha, max atom move = 1 4.6505e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60799 | 0.60799 | 0.60799 | 0.0 | 84.07 Neigh | 0.031224 | 0.031224 | 0.031224 | 0.0 | 4.32 Comm | 0.021235 | 0.021235 | 0.021235 | 0.0 | 2.94 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.09 Other | | 0.06196 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 Neighbor list builds = 53 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 : 1193722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193722 -410.0494 -410.0494 228.6271 -190.64124 112.09938 764.42315 -410.0494 0 1193800 -410.05195 -410.05195 -7.9310352 -4.0335034 -8.7198361 -11.039766 -410.05195 0 1193900 -410.05199 -410.05199 -2.4156608 -3.2654741 -3.9249717 -0.05653669 -410.05199 0 1194000 -410.05199 -410.05199 -0.66955505 0.2886222 -1.3255622 -0.97172516 -410.05199 0 1194100 -410.05199 -410.05199 -0.025082373 -0.048011995 0.00408098 -0.031316104 -410.05199 0 1194200 -410.05199 -410.05199 3.8746213e-05 -7.8337938e-05 -0.00014445419 0.00033903076 -410.05199 0 1194300 -410.05199 -410.05199 3.1240801e-05 3.7843807e-05 2.792041e-05 2.7958185e-05 -410.05199 0 1194400 -410.05199 -410.05199 -2.5935301e-07 -1.1137376e-07 -4.9703898e-07 -1.6964627e-07 -410.05199 0 1194413 -410.05199 -410.05199 1.2283806e-07 2.4896425e-07 -1.5566004e-07 2.7520996e-07 -410.05199 0 Loop time of 0.782659 on 1 procs for 691 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.049395291 -410.051992919 -410.051992919 Force two-norm initial, final = 0.71441 3.49155e-10 Force max component initial, final = 0.654335 2.35546e-10 Final line search alpha, max atom move = 1 2.35546e-10 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66335 | 0.66335 | 0.66335 | 0.0 | 84.76 Neigh | 0.027232 | 0.027232 | 0.027232 | 0.0 | 3.48 Comm | 0.022847 | 0.022847 | 0.022847 | 0.0 | 2.92 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.09 Other | | 0.06836 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 1194413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194413 -409.99699 -409.99699 232.37328 -104.78419 101.90892 699.99511 -409.99699 0 1194500 -409.99907 -409.99907 -6.6375532 -6.9400088 -1.5395902 -11.433061 -409.99907 0 1194600 -409.99908 -409.99908 -5.952733 -3.6240179 -9.2476586 -4.9865225 -409.99908 0 1194700 -409.99908 -409.99908 -1.25101 -0.20089892 -2.0025724 -1.5495586 -409.99908 0 1194800 -409.99908 -409.99908 -0.64121157 -0.90407803 0.21764892 -1.2372056 -409.99908 0 1194900 -409.99908 -409.99908 -0.34655041 -0.08529393 0.011802805 -0.96616011 -409.99908 0 1195000 -409.99908 -409.99908 -0.149914 -0.14207006 -0.26106027 -0.046611663 -409.99908 0 1195100 -409.99908 -409.99908 -0.15846239 -0.31597753 -0.064199994 -0.095209633 -409.99908 0 1195200 -409.99908 -409.99908 -1.2408923e-05 -0.00023484682 -9.2052163e-06 0.00020682527 -409.99908 0 1195300 -409.99908 -409.99908 -2.7602856e-07 -1.1028181e-06 -7.4208002e-07 1.0168125e-06 -409.99908 0 1195382 -409.99908 -409.99908 -2.2912079e-09 -2.7708744e-09 -1.3148822e-09 -2.7878669e-09 -409.99908 0 Loop time of 1.08115 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 = -409.996992488 -409.999081687 -409.999081687 Force two-norm initial, final = 0.641301 7.97777e-12 Force max component initial, final = 0.599297 2.38661e-12 Final line search alpha, max atom move = 1 2.38661e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91901 | 0.91901 | 0.91901 | 0.0 | 85.00 Neigh | 0.035365 | 0.035365 | 0.035365 | 0.0 | 3.27 Comm | 0.030946 | 0.030946 | 0.030946 | 0.0 | 2.86 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.09 Other | | 0.09464 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4225 ave 4225 max 4225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 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 : 1195382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195382 -409.95533 -409.95533 214.63139 -32.994931 85.000221 591.88887 -409.95533 0 1195400 -409.95659 -409.95659 -13.765482 -59.842324 -50.370654 68.916532 -409.95659 0 1195500 -409.95677 -409.95677 -0.96305373 -3.3690976 0.51785197 -0.037915603 -409.95677 0 1195600 -409.95677 -409.95677 0.003969373 0.074584402 -0.066576418 0.0039001348 -409.95677 0 1195700 -409.95677 -409.95677 -0.0017068804 -0.0025426829 -0.0032420726 0.00066411416 -409.95677 0 1195800 -409.95677 -409.95677 -1.7614085e-06 -4.7285576e-05 -4.2215022e-05 8.4216373e-05 -409.95677 0 1195812 -409.95677 -409.95677 -9.7727856e-07 2.0754669e-06 1.8223251e-06 -6.8296277e-06 -409.95677 0 Loop time of 0.483296 on 1 procs for 430 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.955328375 -409.956773862 -409.956773862 Force two-norm initial, final = 0.536178 6.6368e-09 Force max component initial, final = 0.50684 5.84799e-09 Final line search alpha, max atom move = 1 5.84799e-09 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39828 | 0.39828 | 0.39828 | 0.0 | 82.41 Neigh | 0.029658 | 0.029658 | 0.029658 | 0.0 | 6.14 Comm | 0.014226 | 0.014226 | 0.014226 | 0.0 | 2.94 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.09 Other | | 0.04061 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1195812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195812 -409.92536 -409.92536 168.88634 -6.0108186 61.084367 451.58548 -409.92536 0 1195900 -409.92616 -409.92616 -8.1396245 -2.2171082 -10.588911 -11.612854 -409.92616 0 1196000 -409.92617 -409.92617 -0.22226672 -0.5926348 0.14449828 -0.21866364 -409.92617 0 1196100 -409.92617 -409.92617 -0.16483378 -0.28886377 0.018259832 -0.22389739 -409.92617 0 1196200 -409.92617 -409.92617 0.010208443 -0.005309641 0.054176002 -0.018241031 -409.92617 0 1196300 -409.92617 -409.92617 0.0039058678 0.0037942832 0.0032111639 0.0047121562 -409.92617 0 1196400 -409.92617 -409.92617 1.4873833e-06 4.0858587e-06 -4.7862907e-06 5.162582e-06 -409.92617 0 1196500 -409.92617 -409.92617 1.7275069e-07 -5.6348848e-06 -1.2463587e-06 7.3994955e-06 -409.92617 0 1196600 -409.92617 -409.92617 -1.3785942e-08 -1.9045296e-08 -1.045287e-08 -1.1859658e-08 -409.92617 0 1196661 -409.92617 -409.92617 4.157349e-10 -7.8286319e-09 4.9999248e-09 4.0759118e-09 -409.92617 0 Loop time of 0.967905 on 1 procs for 849 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.925363088 -409.926168653 -409.926168653 Force two-norm initial, final = 0.406726 1.14126e-11 Force max component initial, final = 0.386766 6.70603e-12 Final line search alpha, max atom move = 1 6.70603e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82334 | 0.82334 | 0.82334 | 0.0 | 85.06 Neigh | 0.03003 | 0.03003 | 0.03003 | 0.0 | 3.10 Comm | 0.027844 | 0.027844 | 0.027844 | 0.0 | 2.88 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.10 Other | | 0.0856 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1196661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196661 -409.90743 -409.90743 109.60584 -4.5936365 35.424612 297.98654 -409.90743 0 1196700 -409.90774 -409.90774 22.894565 44.200264 9.7390738 14.744357 -409.90774 0 1196800 -409.90775 -409.90775 -1.9708294 -1.28447 -1.300603 -3.3274152 -409.90775 0 1196900 -409.90775 -409.90775 -0.1148642 -0.082111511 -0.20692939 -0.055551689 -409.90775 0 1196986 -409.90775 -409.90775 -0.045028733 0.020889682 -0.13406274 -0.021913141 -409.90775 0 Loop time of 0.374763 on 1 procs for 325 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 = -409.907433299 -409.90775117 -409.90775117 Force two-norm initial, final = 0.266109 0.000118257 Force max component initial, final = 0.255251 0.000114848 Final line search alpha, max atom move = 1 0.000114848 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31145 | 0.31145 | 0.31145 | 0.0 | 83.10 Neigh | 0.019328 | 0.019328 | 0.019328 | 0.0 | 5.16 Comm | 0.011081 | 0.011081 | 0.011081 | 0.0 | 2.96 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.09 Other | | 0.03251 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196986 -409.90178 -409.90178 57.791546 13.748514 13.848576 145.77755 -409.90178 0 1197000 -409.90183 -409.90183 11.965206 10.40893 13.995768 11.49092 -409.90183 0 1197100 -409.90184 -409.90184 -1.1261315 -3.0448081 -0.36028 0.02669359 -409.90184 0 1197200 -409.90184 -409.90184 -0.92260309 -1.7054808 0.26654415 -1.3288726 -409.90184 0 1197300 -409.90184 -409.90184 -0.34329648 0.36487892 -0.68035313 -0.71441523 -409.90184 0 1197400 -409.90184 -409.90184 -0.08411694 -0.099351412 -0.072389418 -0.080609992 -409.90184 0 1197500 -409.90184 -409.90184 -0.033662288 -0.011098729 -0.032541022 -0.057347113 -409.90184 0 1197600 -409.90184 -409.90184 -0.010657819 -0.031546458 0.02575709 -0.02618409 -409.90184 0 1197700 -409.90184 -409.90184 -0.004940986 -0.0033095264 0.0072846298 -0.018798061 -409.90184 0 1197800 -409.90184 -409.90184 -1.398261e-05 -1.041326e-05 -1.0014765e-05 -2.1519804e-05 -409.90184 0 1197840 -409.90184 -409.90184 -5.2716395e-08 3.4728185e-09 -3.635541e-07 2.0193209e-07 -409.90184 0 Loop time of 0.895565 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 = -409.901784699 -409.901843582 -409.901843582 Force two-norm initial, final = 0.128613 3.87676e-10 Force max component initial, final = 0.124882 3.11462e-10 Final line search alpha, max atom move = 1 3.11462e-10 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78131 | 0.78131 | 0.78131 | 0.0 | 87.24 Neigh | 0.0078375 | 0.0078375 | 0.0078375 | 0.0 | 0.88 Comm | 0.024756 | 0.024756 | 0.024756 | 0.0 | 2.76 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.10 Other | | 0.08064 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1197840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197840 -409.9084 -409.9084 9.5417711 41.026028 -4.7958446 -7.6048702 -409.9084 0 1197900 -409.90842 -409.90842 0.8482042 2.7965166 -0.34193559 0.090031622 -409.90842 0 1198000 -409.90842 -409.90842 0.72040915 1.4098504 0.87736828 -0.12599127 -409.90842 0 1198100 -409.90842 -409.90842 -0.13941547 -0.4301508 0.25663427 -0.24472989 -409.90842 0 1198200 -409.90842 -409.90842 -0.1771199 -0.046723372 -0.19948102 -0.28515532 -409.90842 0 1198300 -409.90842 -409.90842 4.5508261e-05 -0.00055450151 -0.00042309066 0.001114117 -409.90842 0 1198400 -409.90842 -409.90842 2.9364504e-07 2.4019674e-07 3.2213534e-07 3.1860305e-07 -409.90842 0 1198500 -409.90842 -409.90842 -4.3812344e-09 -1.4453086e-09 -1.4250574e-08 2.5521792e-09 -409.90842 0 1198579 -409.90842 -409.90842 -1.2057351e-08 -1.2025647e-08 -1.1954525e-08 -1.2191881e-08 -409.90842 0 Loop time of 0.769097 on 1 procs for 739 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.908395202 -409.908424597 -409.908424597 Force two-norm initial, final = 0.0445029 1.84282e-11 Force max component initial, final = 0.0351471 1.04449e-11 Final line search alpha, max atom move = 1 1.04449e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6741 | 0.6741 | 0.6741 | 0.0 | 87.65 Neigh | 0.0037611 | 0.0037611 | 0.0037611 | 0.0 | 0.49 Comm | 0.021038 | 0.021038 | 0.021038 | 0.0 | 2.74 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.10 Other | | 0.06932 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4246 ave 4246 max 4246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198579 -409.92676 -409.92676 -53.490485 39.329718 -26.648002 -173.15317 -409.92676 0 1198600 -409.92699 -409.92699 -3.6884496 -8.7169294 -2.6269052 0.27848569 -409.92699 0 1198700 -409.927 -409.927 1.914899 5.4390718 -1.8312496 2.1368749 -409.927 0 1198800 -409.927 -409.927 3.0839855 4.5000594 4.331694 0.42020314 -409.927 0 1198900 -409.927 -409.927 1.0732871 1.4743501 1.5750863 0.17042489 -409.927 0 1199000 -409.927 -409.927 0.11295926 0.064136746 0.39395677 -0.11921573 -409.927 0 1199100 -409.927 -409.927 -4.4056897e-05 -0.00021574553 -0.00080973505 0.00089330988 -409.927 0 1199200 -409.927 -409.927 -2.1441244e-05 -2.2270543e-05 -2.2562099e-05 -1.949109e-05 -409.927 0 1199281 -409.927 -409.927 -1.3370026e-08 -9.9379603e-09 -1.8523433e-08 -1.1648684e-08 -409.927 0 Loop time of 0.721747 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 = -409.926760833 -409.927003175 -409.927003175 Force two-norm initial, final = 0.168314 3.62932e-11 Force max component initial, final = 0.148341 1.58684e-11 Final line search alpha, max atom move = 1 1.58684e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62777 | 0.62777 | 0.62777 | 0.0 | 86.98 Neigh | 0.0081391 | 0.0081391 | 0.0081391 | 0.0 | 1.13 Comm | 0.020582 | 0.020582 | 0.020582 | 0.0 | 2.85 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.10 Other | | 0.06442 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1199281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199281 -409.95637 -409.95637 -123.2425 25.429578 -50.642461 -344.51462 -409.95637 0 1199300 -409.95702 -409.95702 7.1133361 10.723596 23.085424 -12.469012 -409.95702 0 1199400 -409.95707 -409.95707 9.5381911 15.240362 10.446525 2.9276864 -409.95707 0 1199500 -409.95708 -409.95708 -2.0909652 -1.7783887 -4.6431238 0.14861704 -409.95708 0 1199600 -409.95708 -409.95708 -0.6936381 -1.8730503 -0.55912942 0.3512654 -409.95708 0 1199700 -409.95708 -409.95708 -0.60958938 -0.73334861 -0.64751985 -0.44789968 -409.95708 0 1199800 -409.95708 -409.95708 -0.03151279 -0.027397805 -0.030195143 -0.03694542 -409.95708 0 1199900 -409.95708 -409.95708 -9.2071371e-05 -0.00011787218 -0.00010704194 -5.1299993e-05 -409.95708 0 1200000 -409.95708 -409.95708 -6.794748e-08 1.5985582e-06 5.9226289e-07 -2.3946635e-06 -409.95708 0 1200100 -409.95708 -409.95708 -2.8155156e-08 -3.1324829e-08 -2.7695261e-08 -2.5445379e-08 -409.95708 0 1200104 -409.95708 -409.95708 -5.0671854e-09 -1.1517161e-08 -7.4172894e-09 3.7328947e-09 -409.95708 0 Loop time of 0.944257 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 = -409.956372696 -409.957080321 -409.957080321 Force two-norm initial, final = 0.318992 1.58391e-11 Force max component initial, final = 0.295132 9.86491e-12 Final line search alpha, max atom move = 1 9.86491e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78375 | 0.78375 | 0.78375 | 0.0 | 83.00 Neigh | 0.048927 | 0.048927 | 0.048927 | 0.0 | 5.18 Comm | 0.028408 | 0.028408 | 0.028408 | 0.0 | 3.01 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.10 Other | | 0.08198 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200104 -409.99692 -409.99692 -174.83089 46.191616 -70.29902 -500.38525 -409.99692 0 1200200 -409.99826 -409.99826 -6.2211991 -11.882897 -0.059782758 -6.7209173 -409.99826 0 1200300 -409.99826 -409.99826 -0.78028753 -1.2517496 -1.2122435 0.12313055 -409.99826 0 1200400 -409.99826 -409.99826 -0.13377596 -0.36691503 -0.013665736 -0.02074712 -409.99826 0 1200500 -409.99826 -409.99826 -0.0054677877 0.0076199015 0.002825829 -0.026849094 -409.99826 0 1200504 -409.99826 -409.99826 0.0037077422 0.0050146427 0.0040162246 0.0020923592 -409.99826 0 Loop time of 0.453188 on 1 procs for 400 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.996924828 -409.99826444 -409.99826444 Force two-norm initial, final = 0.459144 9.44975e-06 Force max component initial, final = 0.428611 4.29444e-06 Final line search alpha, max atom move = 1 4.29444e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37655 | 0.37655 | 0.37655 | 0.0 | 83.09 Neigh | 0.02335 | 0.02335 | 0.02335 | 0.0 | 5.15 Comm | 0.01342 | 0.01342 | 0.01342 | 0.0 | 2.96 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.09 Other | | 0.03937 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200504 -410.04766 -410.04766 -199.81596 105.6432 -82.591145 -622.49993 -410.04766 0 1200600 -410.04961 -410.04961 7.648196 -11.501402 11.856233 22.589757 -410.04961 0 1200700 -410.04963 -410.04963 5.6951462 5.3837986 2.87052 8.8311199 -410.04963 0 1200800 -410.04963 -410.04963 4.7988219 7.1893819 5.7101325 1.4969514 -410.04963 0 1200900 -410.04964 -410.04964 -0.18426622 -0.22097771 0.17769785 -0.5095188 -410.04964 0 1201000 -410.04964 -410.04964 -0.2410434 -0.20892731 -0.36582695 -0.14837593 -410.04964 0 1201100 -410.04964 -410.04964 0.11049364 0.055371447 0.066843812 0.20926565 -410.04964 0 1201200 -410.04964 -410.04964 -0.011196293 -0.013671647 -0.0036429703 -0.016274262 -410.04964 0 1201300 -410.04964 -410.04964 -8.8899454e-07 -9.0757093e-07 -8.6931939e-07 -8.9009329e-07 -410.04964 0 1201375 -410.04964 -410.04964 -5.6549818e-09 -2.8236701e-08 -1.7709651e-08 2.8981407e-08 -410.04964 0 Loop time of 1.05195 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 = -410.047657193 -410.049643533 -410.049643533 Force two-norm initial, final = 0.573373 3.81697e-11 Force max component initial, final = 0.533124 2.48227e-11 Final line search alpha, max atom move = 1 2.48227e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85775 | 0.85775 | 0.85775 | 0.0 | 81.54 Neigh | 0.070765 | 0.070765 | 0.070765 | 0.0 | 6.73 Comm | 0.031899 | 0.031899 | 0.031899 | 0.0 | 3.03 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.09 Other | | 0.09036 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 120 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201375 -410.10658 -410.10658 -207.79584 169.25432 -90.156916 -702.48493 -410.10658 0 1201400 -410.10886 -410.10886 4.5285624 10.022017 -23.056954 26.620624 -410.10886 0 1201500 -410.10909 -410.10909 -0.73156333 -0.49064319 -0.58684788 -1.1171989 -410.10909 0 1201600 -410.10909 -410.10909 -0.99151684 0.16478674 -2.6111639 -0.52817333 -410.10909 0 1201700 -410.10909 -410.10909 -0.09142004 -0.17456276 -0.32440311 0.22470576 -410.10909 0 1201800 -410.10909 -410.10909 -0.0069203434 0.060457287 -0.078959415 -0.0022589022 -410.10909 0 1201900 -410.10909 -410.10909 -0.0074221393 -0.016464433 -0.0058347307 3.2745879e-05 -410.10909 0 1201929 -410.10909 -410.10909 0.00098091863 0.004652002 0.00040763466 -0.0021168808 -410.10909 0 Loop time of 0.650896 on 1 procs for 554 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.106583194 -410.10909052 -410.10909052 Force two-norm initial, final = 0.653901 4.62775e-06 Force max component initial, final = 0.601515 3.98195e-06 Final line search alpha, max atom move = 1 3.98195e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5454 | 0.5454 | 0.5454 | 0.0 | 83.79 Neigh | 0.02802 | 0.02802 | 0.02802 | 0.0 | 4.30 Comm | 0.019501 | 0.019501 | 0.019501 | 0.0 | 3.00 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.09 Other | | 0.05725 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 54 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201929 -410.17019 -410.17019 -207.99405 210.63295 -95.656608 -738.95849 -410.17019 0 1202000 -410.17296 -410.17296 -9.9022576 -13.498064 -5.7215179 -10.487191 -410.17296 0 1202100 -410.17298 -410.17298 -0.6026797 -1.3010391 -0.35418194 -0.15281809 -410.17298 0 1202200 -410.17298 -410.17298 -1.060827 -0.78793323 -0.58918127 -1.8053666 -410.17298 0 1202300 -410.17298 -410.17298 -1.6373592 1.284444 -0.75091567 -5.4456058 -410.17298 0 1202400 -410.17298 -410.17298 -0.0079012415 -0.09303573 0.0049067894 0.064425216 -410.17298 0 1202500 -410.17298 -410.17298 -0.0025840364 -0.022631774 0.0042084982 0.010671167 -410.17298 0 1202519 -410.17298 -410.17298 0.0003759563 0.00020856939 -0.0015077384 0.0024270379 -410.17298 0 Loop time of 0.649234 on 1 procs for 590 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 = -410.170192884 -410.172976882 -410.172976882 Force two-norm initial, final = 0.694215 4.51759e-06 Force max component initial, final = 0.632626 2.07815e-06 Final line search alpha, max atom move = 1 2.07815e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54728 | 0.54728 | 0.54728 | 0.0 | 84.30 Neigh | 0.024828 | 0.024828 | 0.024828 | 0.0 | 3.82 Comm | 0.01898 | 0.01898 | 0.01898 | 0.0 | 2.92 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.11 Other | | 0.05732 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202519 -410.23353 -410.23353 -197.25661 231.27638 -96.61241 -726.43382 -410.23353 0 1202600 -410.23621 -410.23621 7.0761412 -5.7151251 -2.3497751 29.293324 -410.23621 0 1202700 -410.23622 -410.23622 1.7478418 1.4908401 -0.15032054 3.9030059 -410.23622 0 1202800 -410.23622 -410.23622 0.41912194 0.21708048 0.37277353 0.6675118 -410.23622 0 1202900 -410.23622 -410.23622 -0.15165083 -0.63469899 0.61521713 -0.43547063 -410.23622 0 1203000 -410.23622 -410.23622 0.013816526 -0.0069840219 0.0011411092 0.047292491 -410.23622 0 1203100 -410.23622 -410.23622 0.0014073751 0.0017585645 0.0027884309 -0.00032487027 -410.23622 0 1203200 -410.23622 -410.23622 -2.3886398e-06 3.50388e-07 -2.8384575e-06 -4.67785e-06 -410.23622 0 1203247 -410.23622 -410.23622 -2.2617334e-09 2.8364734e-08 1.4043527e-07 -1.7558521e-07 -410.23622 0 Loop time of 0.786828 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 = -410.233531105 -410.236218515 -410.236218515 Force two-norm initial, final = 0.687719 5.59656e-10 Force max component initial, final = 0.621789 1.5032e-10 Final line search alpha, max atom move = 1 1.5032e-10 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66873 | 0.66873 | 0.66873 | 0.0 | 84.99 Neigh | 0.024445 | 0.024445 | 0.024445 | 0.0 | 3.11 Comm | 0.022925 | 0.022925 | 0.022925 | 0.0 | 2.91 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.10 Other | | 0.06983 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203247 -410.29031 -410.29031 -168.55991 234.20212 -89.292585 -650.58927 -410.29031 0 1203300 -410.2924 -410.2924 -15.459429 -22.256167 -0.14467313 -23.977446 -410.2924 0 1203400 -410.29244 -410.29244 0.32923432 -0.025331642 0.23506531 0.7779693 -410.29244 0 1203500 -410.29244 -410.29244 -1.3585331 -1.9300354 -0.95212384 -1.19344 -410.29244 0 1203600 -410.29244 -410.29244 -0.00074482582 0.010739702 -0.032069259 0.01909508 -410.29244 0 1203700 -410.29244 -410.29244 8.2812445e-08 3.4321447e-05 4.4790495e-05 -7.8863504e-05 -410.29244 0 1203791 -410.29244 -410.29244 6.0043894e-09 4.0631574e-09 1.4035563e-08 -8.5552789e-11 -410.29244 0 Loop time of 0.629866 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 = -410.290308848 -410.292436914 -410.292436914 Force two-norm initial, final = 0.622263 2.59076e-11 Force max component initial, final = 0.556773 1.20107e-11 Final line search alpha, max atom move = 1 1.20107e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52169 | 0.52169 | 0.52169 | 0.0 | 82.83 Neigh | 0.033218 | 0.033218 | 0.033218 | 0.0 | 5.27 Comm | 0.018614 | 0.018614 | 0.018614 | 0.0 | 2.96 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.10 Other | | 0.05564 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1203791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203791 -410.33327 -410.33327 -117.76807 215.45921 -73.607529 -495.15588 -410.33327 0 1203800 -410.33424 -410.33424 67.791387 267.49711 -8.2781302 -55.84482 -410.33424 0 1203900 -410.33447 -410.33447 -7.7077031 -3.6027522 -12.229266 -7.2910909 -410.33447 0 1204000 -410.33447 -410.33447 -1.3561243 0.017200947 -1.4570152 -2.6285588 -410.33447 0 1204100 -410.33447 -410.33447 -1.5830484 -1.599397 0.2713067 -3.4210548 -410.33447 0 1204200 -410.33448 -410.33448 -0.052801811 0.071639305 0.0074368763 -0.23748161 -410.33448 0 1204300 -410.33448 -410.33448 -0.04994107 -0.016281725 -0.056792908 -0.076748576 -410.33448 0 1204315 -410.33448 -410.33448 0.0021311901 -0.0018914612 -0.0065714761 0.014856508 -410.33448 0 Loop time of 0.607379 on 1 procs for 524 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.333270418 -410.334475214 -410.334475214 Force two-norm initial, final = 0.484389 1.98742e-05 Force max component initial, final = 0.423692 1.27144e-05 Final line search alpha, max atom move = 1 1.27144e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50177 | 0.50177 | 0.50177 | 0.0 | 82.61 Neigh | 0.034386 | 0.034386 | 0.034386 | 0.0 | 5.66 Comm | 0.018094 | 0.018094 | 0.018094 | 0.0 | 2.98 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.09 Other | | 0.05246 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1204315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204315 -410.35542 -410.35542 -47.150067 170.20321 -53.27653 -258.37688 -410.35542 0 1204400 -410.35574 -410.35574 -2.6858458 -5.4621719 -1.2810999 -1.3142658 -410.35574 0 1204500 -410.35574 -410.35574 0.18318133 1.5989794 -0.086020629 -0.96341474 -410.35574 0 1204600 -410.35574 -410.35574 -0.008025855 -0.0080419848 -0.013756686 -0.0022788942 -410.35574 0 1204700 -410.35574 -410.35574 0.00035815396 0.00039388685 0.00031957074 0.00036100429 -410.35574 0 1204800 -410.35574 -410.35574 6.4468545e-08 1.0420161e-07 -2.9588203e-08 1.1879222e-07 -410.35574 0 1204803 -410.35574 -410.35574 -4.9883539e-08 -9.4287551e-08 -2.4581147e-08 -3.0781921e-08 -410.35574 0 Loop time of 0.460724 on 1 procs for 488 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.35541744 -410.355744932 -410.355744932 Force two-norm initial, final = 0.276583 8.8346e-11 Force max component initial, final = 0.221064 8.06549e-11 Final line search alpha, max atom move = 1 8.06549e-11 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3951 | 0.3951 | 0.3951 | 0.0 | 85.76 Neigh | 0.01291 | 0.01291 | 0.01291 | 0.0 | 2.80 Comm | 0.013198 | 0.013198 | 0.013198 | 0.0 | 2.86 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.10 Other | | 0.03897 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1204803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204803 -410.35213 -410.35213 33.995179 98.832377 -33.302669 36.455829 -410.35213 0 1204900 -410.35219 -410.35219 -1.3165111 -2.5316672 1.4578584 -2.8757244 -410.35219 0 1205000 -410.35219 -410.35219 0.12609734 0.11258869 0.30373998 -0.038036649 -410.35219 0 1205100 -410.35219 -410.35219 0.041323253 -0.045678921 0.053026418 0.11662226 -410.35219 0 1205200 -410.35219 -410.35219 0.0002390925 -0.00047088656 0.00096967369 0.00021849036 -410.35219 0 1205300 -410.35219 -410.35219 2.9969034e-07 3.0995809e-07 3.0188825e-07 2.8722469e-07 -410.35219 0 1205380 -410.35219 -410.35219 4.9524389e-09 3.5960612e-09 1.1670289e-08 -4.0903371e-10 -410.35219 0 Loop time of 0.620186 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 = -410.352128002 -410.352188466 -410.352188466 Force two-norm initial, final = 0.0998472 1.44375e-11 Force max component initial, final = 0.0845565 9.98525e-12 Final line search alpha, max atom move = 1 9.98525e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53861 | 0.53861 | 0.53861 | 0.0 | 86.85 Neigh | 0.0062752 | 0.0062752 | 0.0062752 | 0.0 | 1.01 Comm | 0.01797 | 0.01797 | 0.01797 | 0.0 | 2.90 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.10 Other | | 0.05664 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 1205380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205380 -410.323 -410.323 112.52897 9.9480758 -16.527604 344.16645 -410.323 0 1205400 -410.32362 -410.32362 -5.3281025 -7.4793204 -11.615135 3.1101479 -410.32362 0 1205500 -410.32368 -410.32368 0.51457467 0.57012924 0.15402404 0.81957073 -410.32368 0 1205600 -410.32368 -410.32368 -0.14976532 -0.036735977 0.56614504 -0.97870503 -410.32368 0 1205700 -410.32368 -410.32368 -0.29621965 -0.36221338 -0.28178942 -0.24465613 -410.32368 0 1205800 -410.32368 -410.32368 -0.0068554643 -0.0054301614 -0.017965043 0.0028288116 -410.32368 0 1205900 -410.32368 -410.32368 0.012292307 0.010051096 0.013116876 0.013708949 -410.32368 0 1206000 -410.32368 -410.32368 4.7346933e-06 -2.9197476e-05 7.906902e-05 -3.5667465e-05 -410.32368 0 1206100 -410.32368 -410.32368 -4.2047702e-07 -1.9362461e-05 1.7313331e-05 7.8769832e-07 -410.32368 0 1206196 -410.32368 -410.32368 3.0925721e-08 1.2551119e-08 1.314299e-08 6.7083055e-08 -410.32368 0 Loop time of 0.88663 on 1 procs for 816 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.322997329 -410.323684234 -410.323684234 Force two-norm initial, final = 0.31441 6.09982e-11 Force max component initial, final = 0.294461 5.73905e-11 Final line search alpha, max atom move = 1 5.73905e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75757 | 0.75757 | 0.75757 | 0.0 | 85.44 Neigh | 0.022965 | 0.022965 | 0.022965 | 0.0 | 2.59 Comm | 0.025479 | 0.025479 | 0.025479 | 0.0 | 2.87 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.11 Other | | 0.07949 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 1206196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206196 -410.27188 -410.27188 173.59021 -85.528361 -4.3150854 610.61408 -410.27188 0 1206200 -410.27279 -410.27279 -564.43117 -704.80083 -1076.1168 87.624113 -410.27279 0 1206300 -410.2738 -410.2738 -2.0822109 11.885369 2.6182927 -20.750295 -410.2738 0 1206400 -410.2738 -410.2738 -1.1306434 -1.1528408 -0.43146271 -1.8076265 -410.2738 0 1206500 -410.2738 -410.2738 -0.41554223 -0.58297222 -0.290515 -0.37313947 -410.2738 0 1206600 -410.2738 -410.2738 0.011542041 -0.035273786 -0.067152616 0.13705252 -410.2738 0 1206700 -410.2738 -410.2738 -0.015635143 -0.015128768 -0.019158736 -0.012617925 -410.2738 0 1206800 -410.2738 -410.2738 0.0001086956 -0.0016359177 -0.0013483333 0.0033103378 -410.2738 0 1206900 -410.2738 -410.2738 2.3981809e-07 -9.2089643e-06 -6.5065288e-05 7.4993707e-05 -410.2738 0 1207000 -410.2738 -410.2738 3.086949e-09 -1.841442e-08 -1.2104398e-07 1.4871925e-07 -410.2738 0 1207060 -410.2738 -410.2738 3.6483209e-09 1.4373906e-08 -4.7266214e-09 1.2976782e-09 -410.2738 0 Loop time of 0.976592 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 = -410.271881631 -410.273798879 -410.273798879 Force two-norm initial, final = 0.558213 1.34444e-11 Force max component initial, final = 0.522473 1.23026e-11 Final line search alpha, max atom move = 1 1.23026e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83085 | 0.83085 | 0.83085 | 0.0 | 85.08 Neigh | 0.02794 | 0.02794 | 0.02794 | 0.0 | 2.86 Comm | 0.028212 | 0.028212 | 0.028212 | 0.0 | 2.89 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.09 Other | | 0.08848 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1207060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207060 -410.20505 -410.20505 209.95921 -173.58744 4.8150826 798.64997 -410.20505 0 1207100 -410.20806 -410.20806 99.085031 98.255268 24.913626 174.0862 -410.20806 0 1207200 -410.20818 -410.20818 -1.9846371 -7.5169176 1.1165007 0.44650548 -410.20818 0 1207300 -410.20818 -410.20818 -0.88507009 0.26552452 -1.2401929 -1.6805419 -410.20818 0 1207400 -410.20818 -410.20818 -0.39724402 -0.14865538 -0.8016594 -0.24141729 -410.20818 0 1207500 -410.20818 -410.20818 -0.004537341 -0.0068548295 -0.0010380703 -0.0057191232 -410.20818 0 1207600 -410.20818 -410.20818 -7.6766543e-06 -0.0001120224 0.0001073529 -1.8360456e-05 -410.20818 0 1207700 -410.20818 -410.20818 -1.7318162e-07 -1.6138869e-06 6.1964733e-07 4.7469467e-07 -410.20818 0 1207793 -410.20818 -410.20818 4.0685209e-09 4.2814462e-09 1.7964525e-09 6.1276639e-09 -410.20818 0 Loop time of 0.814253 on 1 procs for 733 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.205045762 -410.208183666 -410.208183666 Force two-norm initial, final = 0.738218 1.07066e-11 Force max component initial, final = 0.683459 5.24281e-12 Final line search alpha, max atom move = 1 5.24281e-12 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67338 | 0.67338 | 0.67338 | 0.0 | 82.70 Neigh | 0.044479 | 0.044479 | 0.044479 | 0.0 | 5.46 Comm | 0.024473 | 0.024473 | 0.024473 | 0.0 | 3.01 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.10 Other | | 0.07094 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 96 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207793 -410.12914 -410.12914 230.29422 -232.81209 15.700512 907.99422 -410.12914 0 1207800 -410.13209 -410.13209 -20.434789 -75.953252 -22.223391 36.872277 -410.13209 0 1207900 -410.13307 -410.13307 0.70339828 0.22937352 1.8713765 0.0094448527 -410.13307 0 1208000 -410.13308 -410.13308 0.041564361 -0.39307011 0.18462704 0.33313616 -410.13308 0 1208100 -410.13308 -410.13308 0.0051479939 0.072898742 -0.020532821 -0.036921939 -410.13308 0 1208200 -410.13308 -410.13308 0.00016139748 0.0001786364 0.00017963018 0.00012592586 -410.13308 0 1208300 -410.13308 -410.13308 -9.5254139e-09 -1.2872922e-08 -6.0207086e-09 -9.6826112e-09 -410.13308 0 1208342 -410.13308 -410.13308 -2.5609637e-09 -3.3045794e-09 -1.507163e-09 -2.8711488e-09 -410.13308 0 Loop time of 0.623348 on 1 procs for 549 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.1291374 -410.133076462 -410.133076462 Force two-norm initial, final = 0.845839 4.73668e-12 Force max component initial, final = 0.777159 2.82965e-12 Final line search alpha, max atom move = 1 2.82965e-12 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51531 | 0.51531 | 0.51531 | 0.0 | 82.67 Neigh | 0.034357 | 0.034357 | 0.034357 | 0.0 | 5.51 Comm | 0.018594 | 0.018594 | 0.018594 | 0.0 | 2.98 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.09 Other | | 0.05439 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 65 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208342 -410.05039 -410.05039 247.2008 -247.21687 29.38357 959.4357 -410.05039 0 1208400 -410.05451 -410.05451 38.328905 63.493928 10.61988 40.872907 -410.05451 0 1208500 -410.05463 -410.05463 -0.20341163 -0.54901759 -1.088544 1.0273267 -410.05463 0 1208600 -410.05464 -410.05464 -0.19578866 -0.13645139 -0.28657639 -0.16433819 -410.05464 0 1208700 -410.05464 -410.05464 -0.21319719 -0.19991757 -0.20705756 -0.23261645 -410.05464 0 1208800 -410.05464 -410.05464 0.11373336 0.11238017 0.06687197 0.16194795 -410.05464 0 1208900 -410.05464 -410.05464 0.00026068325 -8.4505958e-05 0.00035904104 0.00050751466 -410.05464 0 1209000 -410.05464 -410.05464 7.4500698e-07 8.1884698e-06 -3.6230948e-06 -2.330354e-06 -410.05464 0 1209100 -410.05464 -410.05464 -1.1402274e-07 -3.2413618e-07 -7.6418298e-07 7.4625093e-07 -410.05464 0 1209146 -410.05464 -410.05464 9.4566909e-09 -2.4003112e-08 3.0077856e-09 4.9365399e-08 -410.05464 0 Loop time of 0.943173 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 = -410.050386432 -410.05463515 -410.05463515 Force two-norm initial, final = 0.893173 4.73753e-11 Force max component initial, final = 0.821336 4.22511e-11 Final line search alpha, max atom move = 1 4.22511e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7865 | 0.7865 | 0.7865 | 0.0 | 83.39 Neigh | 0.044408 | 0.044408 | 0.044408 | 0.0 | 4.71 Comm | 0.027879 | 0.027879 | 0.027879 | 0.0 | 2.96 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.10 Other | | 0.08329 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 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 : 1209146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209146 -410.09568 -410.09568 -180.9615 -44.319687 29.660541 -528.22537 -410.09568 0 1209200 -410.09691 -410.09691 12.623206 25.30843 -6.3111772 18.872364 -410.09691 0 1209300 -410.09694 -410.09694 -0.44176503 -2.3331414 -1.3278321 2.3356784 -410.09694 0 1209400 -410.09694 -410.09694 -0.34735597 -0.15013152 -0.59446427 -0.29747211 -410.09694 0 1209500 -410.09694 -410.09694 -0.2584608 -0.2966576 -0.24572205 -0.23300274 -410.09694 0 1209600 -410.09694 -410.09694 -1.6708866e-05 -2.4327405e-05 1.4907336e-05 -4.0706531e-05 -410.09694 0 1209700 -410.09694 -410.09694 -3.3484649e-07 -7.2015362e-07 4.4974371e-06 -4.781823e-06 -410.09694 0 1209800 -410.09694 -410.09694 1.9317855e-08 7.2376658e-08 -4.7543535e-08 3.3120443e-08 -410.09694 0 1209837 -410.09694 -410.09694 1.7358863e-09 3.3151099e-09 2.7302561e-09 -8.3770726e-10 -410.09694 0 Loop time of 0.794221 on 1 procs for 691 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.095675657 -410.096942383 -410.096942383 Force two-norm initial, final = 0.47611 8.39659e-12 Force max component initial, final = 0.452284 2.83803e-12 Final line search alpha, max atom move = 1 2.83803e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65488 | 0.65488 | 0.65488 | 0.0 | 82.46 Neigh | 0.046039 | 0.046039 | 0.046039 | 0.0 | 5.80 Comm | 0.02368 | 0.02368 | 0.02368 | 0.0 | 2.98 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.09 Other | | 0.06871 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 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 : 1209837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209837 -410.01944 -410.01944 244.81635 -233.33854 54.286181 913.50141 -410.01944 0 1209900 -410.02315 -410.02315 4.1702142 -20.114766 8.6373896 23.988019 -410.02315 0 1210000 -410.0232 -410.0232 -0.095331912 -1.2142925 -1.9429626 2.8712594 -410.0232 0 1210100 -410.02321 -410.02321 -0.11774464 -0.44732217 -0.61410832 0.70819659 -410.02321 0 1210200 -410.02321 -410.02321 -0.069120554 0.29400434 -0.048038469 -0.45332753 -410.02321 0 1210300 -410.02321 -410.02321 -0.082420901 -0.067290979 -0.10243659 -0.077535137 -410.02321 0 1210400 -410.02321 -410.02321 -0.083141859 -0.072638608 0.019986605 -0.19677357 -410.02321 0 1210500 -410.02321 -410.02321 -0.049018547 -0.014845835 -0.052685993 -0.079523812 -410.02321 0 1210527 -410.02321 -410.02321 0.031760723 0.057320564 0.026539871 0.011421735 -410.02321 0 Loop time of 0.784734 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.019439418 -410.023205734 -410.023205734 Force two-norm initial, final = 0.849752 5.58285e-05 Force max component initial, final = 0.782052 4.9093e-05 Final line search alpha, max atom move = 1 4.9093e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65746 | 0.65746 | 0.65746 | 0.0 | 83.78 Neigh | 0.034389 | 0.034389 | 0.034389 | 0.0 | 4.38 Comm | 0.022961 | 0.022961 | 0.022961 | 0.0 | 2.93 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.10 Other | | 0.069 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210527 -409.95182 -409.95182 254.48104 -180.90369 58.848978 885.49782 -409.95182 0 1210600 -409.95517 -409.95517 -29.455612 2.2452073 -16.889072 -73.72297 -409.95517 0 1210700 -409.9552 -409.9552 -0.95425337 -0.80037195 -1.3778701 -0.68451803 -409.9552 0 1210800 -409.9552 -409.9552 0.005528903 -0.10858342 -0.040891525 0.16606166 -409.9552 0 1210900 -409.9552 -409.9552 -1.2909371e-06 -6.3634574e-05 5.8580452e-05 1.1813103e-06 -409.9552 0 1210991 -409.9552 -409.9552 -1.4389156e-07 -7.3121419e-07 2.7728694e-07 2.2252565e-08 -409.9552 0 Loop time of 0.530579 on 1 procs for 464 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.951815939 -409.955200956 -409.955200956 Force two-norm initial, final = 0.813435 6.95044e-10 Force max component initial, final = 0.758231 6.26363e-10 Final line search alpha, max atom move = 1 6.26363e-10 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43443 | 0.43443 | 0.43443 | 0.0 | 81.88 Neigh | 0.033487 | 0.033487 | 0.033487 | 0.0 | 6.31 Comm | 0.015987 | 0.015987 | 0.015987 | 0.0 | 3.01 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.09 Other | | 0.04609 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 1210991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210991 -409.89377 -409.89377 250.46228 -112.70735 56.071362 808.02283 -409.89377 0 1211000 -409.89585 -409.89585 -218.28576 -460.6665 80.209116 -274.39989 -409.89585 0 1211100 -409.89649 -409.89649 -9.6530214 -3.9285341 -18.201955 -6.8285756 -409.89649 0 1211200 -409.8965 -409.8965 0.48130115 0.43805452 0.3387119 0.66713703 -409.8965 0 1211300 -409.8965 -409.8965 -0.00017551361 0.0677554 -0.20239748 0.13411554 -409.8965 0 1211400 -409.8965 -409.8965 0.0023014588 0.1762456 0.14691288 -0.31625411 -409.8965 0 1211500 -409.8965 -409.8965 -0.00018185586 -0.00020396672 -0.00020972265 -0.00013187819 -409.8965 0 1211600 -409.8965 -409.8965 9.8876895e-08 7.0648377e-08 1.3421483e-07 9.1767475e-08 -409.8965 0 1211700 -409.8965 -409.8965 -2.8609558e-09 2.4737418e-09 -4.9440168e-09 -6.1125923e-09 -409.8965 0 Loop time of 0.779688 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.893772133 -409.896495145 -409.896495145 Force two-norm initial, final = 0.733326 7.29429e-12 Force max component initial, final = 0.692042 5.23466e-12 Final line search alpha, max atom move = 1 5.23466e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66216 | 0.66216 | 0.66216 | 0.0 | 84.93 Neigh | 0.025364 | 0.025364 | 0.025364 | 0.0 | 3.25 Comm | 0.022594 | 0.022594 | 0.022594 | 0.0 | 2.90 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.09 Other | | 0.06868 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4225 ave 4225 max 4225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1211700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211700 -409.84703 -409.84703 226.30519 -54.648759 46.941108 686.62322 -409.84703 0 1211800 -409.84894 -409.84894 20.494159 51.766162 -4.5004745 14.216789 -409.84894 0 1211900 -409.84895 -409.84895 0.15770977 0.50061006 -0.11010204 0.082621303 -409.84895 0 1212000 -409.84895 -409.84895 0.023971208 -0.033848985 0.053508966 0.052253643 -409.84895 0 1212100 -409.84895 -409.84895 0.0035420768 0.0083488795 -0.00032252667 0.0025998775 -409.84895 0 1212200 -409.84895 -409.84895 -1.1587182e-05 -1.5417406e-05 -9.340246e-06 -1.0003893e-05 -409.84895 0 1212300 -409.84895 -409.84895 -2.3713886e-09 -2.3961117e-09 -1.4877703e-08 1.0159649e-08 -409.84895 0 1212399 -409.84895 -409.84895 1.7924785e-09 4.0171399e-09 4.1312547e-09 -2.7709592e-09 -409.84895 0 Loop time of 0.787603 on 1 procs for 699 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.847025366 -409.848946546 -409.848946546 Force two-norm initial, final = 0.61824 6.84984e-12 Force max component initial, final = 0.588196 3.53977e-12 Final line search alpha, max atom move = 1 3.53977e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67223 | 0.67223 | 0.67223 | 0.0 | 85.35 Neigh | 0.020489 | 0.020489 | 0.020489 | 0.0 | 2.60 Comm | 0.022508 | 0.022508 | 0.022508 | 0.0 | 2.86 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.10 Other | | 0.07144 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212399 -409.81196 -409.81196 179.03958 -30.531765 32.06922 535.58128 -409.81196 0 1212400 -409.81202 -409.81202 -161.46618 -225.18472 -197.47425 -61.739552 -409.81202 0 1212500 -409.8131 -409.8131 2.2586183 -1.6552512 7.6857703 0.74533599 -409.8131 0 1212600 -409.8131 -409.8131 -0.033023252 -1.2581685 0.89466658 0.26443212 -409.8131 0 1212700 -409.8131 -409.8131 0.019840948 0.038298385 0.025399097 -0.0041746367 -409.8131 0 1212800 -409.8131 -409.8131 0.00049967915 0.00054472737 0.00046004769 0.0004942624 -409.8131 0 1212900 -409.8131 -409.8131 9.9042942e-09 6.3983906e-09 -2.2208396e-09 2.5535332e-08 -409.8131 0 1212904 -409.8131 -409.8131 4.107581e-09 6.700713e-09 3.7462898e-09 1.87574e-09 -409.8131 0 Loop time of 0.581557 on 1 procs for 505 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 = -409.811961044 -409.813100841 -409.813100841 Force two-norm initial, final = 0.480234 1.80266e-11 Force max component initial, final = 0.458897 5.74244e-12 Final line search alpha, max atom move = 1 5.74244e-12 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48608 | 0.48608 | 0.48608 | 0.0 | 83.58 Neigh | 0.026809 | 0.026809 | 0.026809 | 0.0 | 4.61 Comm | 0.017111 | 0.017111 | 0.017111 | 0.0 | 2.94 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.09 Other | | 0.05091 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1212904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212904 -409.78867 -409.78867 120.40164 -29.103066 17.319746 372.98823 -409.78867 0 1213000 -409.78919 -409.78919 2.6157742 4.3835791 3.0135116 0.45023187 -409.78919 0 1213100 -409.78919 -409.78919 1.0064007 0.63493383 -1.252934 3.6372021 -409.78919 0 1213200 -409.78919 -409.78919 0.36709999 0.37342154 0.53050915 0.19736929 -409.78919 0 1213300 -409.78919 -409.78919 0.0067814684 0.010823632 0.026395645 -0.016874872 -409.78919 0 1213400 -409.78919 -409.78919 -6.3198187e-05 0.0014204854 -0.00076499229 -0.00084508766 -409.78919 0 1213427 -409.78919 -409.78919 -4.9215845e-05 -7.0470799e-05 -0.00024341634 0.00016623961 -409.78919 0 Loop time of 0.607086 on 1 procs for 523 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.788666809 -409.789190815 -409.789190815 Force two-norm initial, final = 0.333285 2.65417e-07 Force max component initial, final = 0.319635 2.08623e-07 Final line search alpha, max atom move = 1 2.08623e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51456 | 0.51456 | 0.51456 | 0.0 | 84.76 Neigh | 0.019663 | 0.019663 | 0.019663 | 0.0 | 3.24 Comm | 0.017976 | 0.017976 | 0.017976 | 0.0 | 2.96 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.10 Other | | 0.0542 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1213427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213427 -409.77772 -409.77772 69.926046 -11.050591 8.4759494 212.35278 -409.77772 0 1213500 -409.77786 -409.77786 3.1255316 3.5427098 0.60812613 5.2257588 -409.77786 0 1213600 -409.77786 -409.77786 1.5433727 2.0042251 1.0822363 1.5436568 -409.77786 0 1213700 -409.77786 -409.77786 1.0649318 0.5694505 1.3707159 1.2546289 -409.77786 0 1213800 -409.77786 -409.77786 -0.74493674 -2.5929733 -0.91080011 1.2689632 -409.77786 0 1213900 -409.77786 -409.77786 0.031844025 0.074190773 0.03344847 -0.012107167 -409.77786 0 1214000 -409.77786 -409.77786 -7.3819154e-05 -0.0036483881 -6.8227318e-05 0.003495158 -409.77786 0 1214100 -409.77786 -409.77786 -0.00058569151 -0.00064826688 -0.00055376601 -0.00055504165 -409.77786 0 1214200 -409.77786 -409.77786 2.2708682e-08 4.2743365e-08 5.6251806e-08 -3.0869125e-08 -409.77786 0 1214278 -409.77786 -409.77786 -2.9784478e-09 -2.1316494e-09 -5.8377586e-10 -6.2199181e-09 -409.77786 0 Loop time of 0.942579 on 1 procs for 851 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.777716687 -409.777864787 -409.777864787 Force two-norm initial, final = 0.187788 6.02202e-12 Force max component initial, final = 0.181997 5.33065e-12 Final line search alpha, max atom move = 1 5.33065e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81648 | 0.81648 | 0.81648 | 0.0 | 86.62 Neigh | 0.013236 | 0.013236 | 0.013236 | 0.0 | 1.40 Comm | 0.0265 | 0.0265 | 0.0265 | 0.0 | 2.81 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.10 Other | | 0.08531 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4246 ave 4246 max 4246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1214278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214278 -409.77963 -409.77963 30.510164 31.832701 4.3488342 55.348956 -409.77963 0 1214300 -409.77965 -409.77965 1.1293276 -2.0621698 7.9732756 -2.5231229 -409.77965 0 1214400 -409.77965 -409.77965 0.4550334 -0.13875748 0.87251535 0.63134232 -409.77965 0 1214500 -409.77965 -409.77965 0.014728306 -0.0025596951 0.47172518 -0.42498057 -409.77965 0 1214600 -409.77965 -409.77965 -0.20476884 -0.33817439 -0.22986749 -0.046264634 -409.77965 0 1214700 -409.77965 -409.77965 0.01493056 0.021118061 0.0087301332 0.014943486 -409.77965 0 1214739 -409.77965 -409.77965 -0.0010324836 0.0002072235 -0.0024081785 -0.00089649579 -409.77965 0 Loop time of 0.499456 on 1 procs for 461 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.779633817 -409.779647084 -409.779647084 Force two-norm initial, final = 0.0564444 2.22254e-06 Force max component initial, final = 0.0474398 2.06413e-06 Final line search alpha, max atom move = 1 2.06413e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43551 | 0.43551 | 0.43551 | 0.0 | 87.20 Neigh | 0.0046558 | 0.0046558 | 0.0046558 | 0.0 | 0.93 Comm | 0.013768 | 0.013768 | 0.013768 | 0.0 | 2.76 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.09 Other | | 0.04494 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1214739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214739 -409.79399 -409.79399 -16.358558 61.145544 -1.2324474 -108.98877 -409.79399 0 1214800 -409.7941 -409.7941 -10.860828 -10.50173 -11.594878 -10.485877 -409.7941 0 1214900 -409.7941 -409.7941 -0.042742295 0.0059316036 -0.094416316 -0.039742173 -409.7941 0 1215000 -409.7941 -409.7941 -0.39607544 -0.20792386 -0.65105917 -0.32924329 -409.7941 0 1215100 -409.7941 -409.7941 -0.043875002 -0.049565588 -0.033702861 -0.048356558 -409.7941 0 1215200 -409.7941 -409.7941 -0.0002423997 -0.00093141992 -0.0027147837 0.0029190045 -409.7941 0 1215300 -409.7941 -409.7941 -0.00012154356 -0.0003695581 0.00021782804 -0.00021290064 -409.7941 0 1215400 -409.7941 -409.7941 -3.2988731e-05 -2.1530967e-05 -4.5523092e-05 -3.1912135e-05 -409.7941 0 1215457 -409.7941 -409.7941 7.4590991e-08 1.5778097e-08 2.3593984e-08 1.8440089e-07 -409.7941 0 Loop time of 0.776855 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.793988043 -409.794102246 -409.794102246 Force two-norm initial, final = 0.117167 6.83747e-10 Force max component initial, final = 0.0934168 1.58058e-10 Final line search alpha, max atom move = 1 1.58058e-10 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67362 | 0.67362 | 0.67362 | 0.0 | 86.71 Neigh | 0.011283 | 0.011283 | 0.011283 | 0.0 | 1.45 Comm | 0.021963 | 0.021963 | 0.021963 | 0.0 | 2.83 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.09 Other | | 0.0691 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215457 -409.8197 -409.8197 -82.436471 54.345946 -12.905585 -288.74977 -409.8197 0 1215500 -409.82016 -409.82016 1.167431 4.5042799 10.436977 -11.438964 -409.82016 0 1215600 -409.82018 -409.82018 14.054993 15.804941 10.664976 15.695062 -409.82018 0 1215700 -409.82018 -409.82018 1.0939421 0.16263571 2.6266068 0.49258375 -409.82018 0 1215800 -409.82018 -409.82018 0.18207945 0.15649171 0.16658566 0.22316098 -409.82018 0 1215900 -409.82018 -409.82018 0.00026797726 0.0073444659 -0.0068069188 0.00026638476 -409.82018 0 1215978 -409.82018 -409.82018 -0.00015369852 -0.00030073656 3.9476984e-05 -0.000199836 -409.82018 0 Loop time of 0.589954 on 1 procs for 521 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.819696985 -409.820179251 -409.820179251 Force two-norm initial, final = 0.268117 7.41564e-07 Force max component initial, final = 0.247488 2.57731e-07 Final line search alpha, max atom move = 1 2.57731e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48917 | 0.48917 | 0.48917 | 0.0 | 82.92 Neigh | 0.032629 | 0.032629 | 0.032629 | 0.0 | 5.53 Comm | 0.0174 | 0.0174 | 0.0174 | 0.0 | 2.95 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.09 Other | | 0.05012 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1215978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215978 -409.85624 -409.85624 -154.56515 41.143875 -28.953711 -475.88562 -409.85624 0 1216000 -409.85728 -409.85728 -13.035711 -7.3831872 0.22838157 -31.952328 -409.85728 0 1216100 -409.85737 -409.85737 1.4874188 1.5213958 1.4839651 1.4568956 -409.85737 0 1216200 -409.85737 -409.85737 -0.003109176 -0.52149555 0.84811745 -0.33594943 -409.85737 0 1216300 -409.85737 -409.85737 0.01921282 0.023637826 0.023033012 0.010967621 -409.85737 0 1216400 -409.85737 -409.85737 -3.3125446e-05 0.00077444922 -0.00054839854 -0.00032542701 -409.85737 0 1216448 -409.85737 -409.85737 -6.7636567e-07 1.0033738e-05 4.1938989e-05 -5.4001823e-05 -409.85737 0 Loop time of 0.532956 on 1 procs for 470 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.856240987 -409.857369808 -409.857369808 Force two-norm initial, final = 0.43161 5.94331e-08 Force max component initial, final = 0.407849 4.62835e-08 Final line search alpha, max atom move = 1 4.62835e-08 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44442 | 0.44442 | 0.44442 | 0.0 | 83.39 Neigh | 0.026045 | 0.026045 | 0.026045 | 0.0 | 4.89 Comm | 0.01577 | 0.01577 | 0.01577 | 0.0 | 2.96 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.09 Other | | 0.04614 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1216448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216448 -409.90391 -409.90391 -211.57641 56.254115 -42.544085 -648.43927 -409.90391 0 1216500 -409.90581 -409.90581 1.3237244 6.9972155 -5.1479025 2.1218601 -409.90581 0 1216600 -409.90587 -409.90587 -0.31648759 -2.142707 -1.5324091 2.7256533 -409.90587 0 1216700 -409.90587 -409.90587 1.4527318 2.4734955 -0.023824753 1.9085248 -409.90587 0 1216800 -409.90587 -409.90587 0.084324187 -0.068207382 0.07637325 0.24480669 -409.90587 0 1216900 -409.90587 -409.90587 0.00081387941 -0.0017732003 0.0025012627 0.0017135758 -409.90587 0 1217000 -409.90587 -409.90587 5.3578218e-07 -3.5481362e-07 -2.1786697e-06 4.1408299e-06 -409.90587 0 1217100 -409.90587 -409.90587 9.7774703e-09 2.789619e-07 -1.9127654e-07 -5.8352944e-08 -409.90587 0 1217184 -409.90587 -409.90587 4.9869762e-09 1.2732201e-08 2.8300925e-08 -2.6072197e-08 -409.90587 0 Loop time of 0.796364 on 1 procs for 736 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.903909881 -409.905874771 -409.905874771 Force two-norm initial, final = 0.585151 3.50979e-11 Force max component initial, final = 0.555651 2.42462e-11 Final line search alpha, max atom move = 1 2.42462e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67202 | 0.67202 | 0.67202 | 0.0 | 84.39 Neigh | 0.032809 | 0.032809 | 0.032809 | 0.0 | 4.12 Comm | 0.022968 | 0.022968 | 0.022968 | 0.0 | 2.88 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.09 Other | | 0.06769 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1217184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217184 -409.96261 -409.96261 -243.60291 100.76375 -49.213193 -782.35928 -409.96261 0 1217200 -409.9651 -409.9651 31.938862 -48.223349 58.918297 85.121639 -409.9651 0 1217300 -409.96541 -409.96541 -4.2583856 -6.3961746 -4.5708145 -1.8081677 -409.96541 0 1217400 -409.96541 -409.96541 -0.0088701981 1.7796021 0.37201971 -2.1782324 -409.96541 0 1217500 -409.96542 -409.96542 -1.0966918 -1.8784995 -0.41345142 -0.99812451 -409.96542 0 1217600 -409.96542 -409.96542 -0.14519969 -0.15537732 -0.15154285 -0.12867891 -409.96542 0 1217700 -409.96542 -409.96542 2.3005521e-05 4.5895946e-05 1.1770803e-05 1.1349814e-05 -409.96542 0 1217800 -409.96542 -409.96542 1.3857891e-07 2.8016988e-07 -1.0032839e-07 2.3589524e-07 -409.96542 0 1217900 -409.96542 -409.96542 -2.2084151e-09 -1.1082504e-08 2.3938731e-08 -1.9481472e-08 -409.96542 0 1217920 -409.96542 -409.96542 4.1882286e-08 8.5399241e-08 4.0416157e-08 -1.6853891e-10 -409.96542 0 Loop time of 0.859589 on 1 procs for 736 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.962608828 -409.965415291 -409.965415291 Force two-norm initial, final = 0.707412 8.31176e-11 Force max component initial, final = 0.670274 7.31396e-11 Final line search alpha, max atom move = 1 7.31396e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71973 | 0.71973 | 0.71973 | 0.0 | 83.73 Neigh | 0.038642 | 0.038642 | 0.038642 | 0.0 | 4.50 Comm | 0.025342 | 0.025342 | 0.025342 | 0.0 | 2.95 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.09 Other | | 0.07492 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 79 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217920 -410.03071 -410.03071 -254.77037 150.44359 -49.93782 -864.81687 -410.03071 0 1218000 -410.03413 -410.03413 0.59407975 18.537726 -23.181225 6.4257383 -410.03413 0 1218100 -410.03418 -410.03418 0.43966865 0.45753371 2.2043365 -1.3428642 -410.03418 0 1218200 -410.03418 -410.03418 1.7677631 2.6104782 0.15596748 2.5368437 -410.03418 0 1218300 -410.03418 -410.03418 1.9996513 2.402726 1.2198317 2.3763962 -410.03418 0 1218400 -410.03418 -410.03418 0.0095671101 0.024776593 0.0071724338 -0.003247696 -410.03418 0 1218500 -410.03418 -410.03418 -8.4963271e-06 -6.2372358e-05 -3.0175642e-05 6.7059019e-05 -410.03418 0 1218600 -410.03418 -410.03418 -1.067247e-06 -1.1544763e-07 -8.1764723e-07 -2.2686462e-06 -410.03418 0 1218700 -410.03418 -410.03418 2.7866483e-08 3.4069398e-08 3.7521222e-08 1.2008829e-08 -410.03418 0 1218718 -410.03418 -410.03418 -3.727396e-08 -3.3329525e-08 -2.1858015e-08 -5.6634341e-08 -410.03418 0 Loop time of 0.932676 on 1 procs for 798 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.030712715 -410.034178971 -410.034178971 Force two-norm initial, final = 0.786681 6.5668e-11 Force max component initial, final = 0.74075 4.85172e-11 Final line search alpha, max atom move = 1 4.85172e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78387 | 0.78387 | 0.78387 | 0.0 | 84.04 Neigh | 0.03896 | 0.03896 | 0.03896 | 0.0 | 4.18 Comm | 0.026956 | 0.026956 | 0.026956 | 0.0 | 2.89 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.09 Other | | 0.08185 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218718 -410.10473 -410.10473 -249.95183 189.47975 -45.231577 -894.10366 -410.10473 0 1218800 -410.1085 -410.1085 -0.010936289 7.6044161 -13.311803 5.6745784 -410.1085 0 1218900 -410.10853 -410.10853 0.98349984 0.12875075 1.902791 0.91895775 -410.10853 0 1219000 -410.10853 -410.10853 0.1223413 0.17337063 0.0044975034 0.18915578 -410.10853 0 1219100 -410.10853 -410.10853 -0.046450751 -0.13019326 -0.7878657 0.77870672 -410.10853 0 1219200 -410.10853 -410.10853 -0.0013791424 -0.005055163 -0.0065761592 0.0074938951 -410.10853 0 1219300 -410.10853 -410.10853 0.00082692771 0.0013986059 0.0011550403 -7.2863036e-05 -410.10853 0 1219400 -410.10853 -410.10853 -0.00011619465 -9.4874289e-05 -0.00014745231 -0.00010625735 -410.10853 0 1219500 -410.10853 -410.10853 -1.0010085e-09 -7.2693586e-09 -1.3872756e-08 1.8139089e-08 -410.10853 0 1219512 -410.10853 -410.10853 -1.3801054e-08 -1.5334104e-08 -1.2898643e-08 -1.3170416e-08 -410.10853 0 Loop time of 0.879081 on 1 procs for 794 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.104730153 -410.10853154 -410.10853154 Force two-norm initial, final = 0.819184 2.599e-11 Force max component initial, final = 0.765657 1.31255e-11 Final line search alpha, max atom move = 1 1.31255e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75363 | 0.75363 | 0.75363 | 0.0 | 85.73 Neigh | 0.022808 | 0.022808 | 0.022808 | 0.0 | 2.59 Comm | 0.024843 | 0.024843 | 0.024843 | 0.0 | 2.83 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.09 Other | | 0.0768 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1219512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219512 -410.17959 -410.17959 -233.85736 209.66538 -37.54909 -873.68838 -410.17959 0 1219600 -410.1833 -410.1833 -7.2348482 -16.49578 -5.9902011 0.78143613 -410.1833 0 1219700 -410.18331 -410.18331 0.55297124 0.94553421 0.035582556 0.67779696 -410.18331 0 1219800 -410.18331 -410.18331 0.23516836 0.71474418 -0.11051601 0.10127689 -410.18331 0 1219900 -410.18331 -410.18331 -0.00027620989 -0.0082107868 -0.0068915504 0.014273708 -410.18331 0 1220000 -410.18331 -410.18331 0.00065964213 0.00012537736 0.0004408879 0.0014126611 -410.18331 0 1220100 -410.18331 -410.18331 3.6137854e-06 1.2766614e-05 6.0540928e-06 -7.9793505e-06 -410.18331 0 1220200 -410.18331 -410.18331 -3.5957897e-07 -1.7686467e-06 6.4349329e-07 4.6416496e-08 -410.18331 0 1220300 -410.18331 -410.18331 -2.3053314e-09 -3.6459487e-10 -5.0214237e-09 -1.5299755e-09 -410.18331 0 1220320 -410.18331 -410.18331 9.5138312e-09 7.7241243e-09 1.2888456e-08 7.928913e-09 -410.18331 0 Loop time of 0.911266 on 1 procs for 808 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.17958606 -410.183306687 -410.183306687 Force two-norm initial, final = 0.805282 1.54022e-11 Force max component initial, final = 0.748007 1.10325e-11 Final line search alpha, max atom move = 1 1.10325e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77869 | 0.77869 | 0.77869 | 0.0 | 85.45 Neigh | 0.026111 | 0.026111 | 0.026111 | 0.0 | 2.87 Comm | 0.025813 | 0.025813 | 0.025813 | 0.0 | 2.83 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.09 Other | | 0.07965 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 55 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 : 1220320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220320 -410.2491 -410.2491 -210.6823 199.88142 -30.932614 -800.99569 -410.2491 0 1220400 -410.25218 -410.25218 38.5355 56.827766 17.138172 41.640561 -410.25218 0 1220500 -410.25227 -410.25227 -0.43444314 -0.14671329 2.9643101 -4.1209262 -410.25227 0 1220600 -410.25227 -410.25227 -0.22701048 1.10733 -1.0697378 -0.71862371 -410.25227 0 1220700 -410.25227 -410.25227 0.005261972 0.067688282 0.023022928 -0.074925294 -410.25227 0 1220795 -410.25227 -410.25227 0.001190576 -0.013038118 0.010465576 0.0061442697 -410.25227 0 Loop time of 0.546992 on 1 procs for 475 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.249100925 -410.252267084 -410.252267084 Force two-norm initial, final = 0.739573 1.81472e-05 Force max component initial, final = 0.685631 1.11555e-05 Final line search alpha, max atom move = 1 1.11555e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44314 | 0.44314 | 0.44314 | 0.0 | 81.01 Neigh | 0.042031 | 0.042031 | 0.042031 | 0.0 | 7.68 Comm | 0.016426 | 0.016426 | 0.016426 | 0.0 | 3.00 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.01 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.10 Other | | 0.04479 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220795 -410.30648 -410.30648 -178.78133 154.98235 -28.26103 -663.0653 -410.30648 0 1220800 -410.30794 -410.30794 -65.993377 -93.08803 254.08381 -358.97591 -410.30794 0 1220900 -410.30863 -410.30863 -7.7278411 9.6334154 -17.544719 -15.272219 -410.30863 0 1221000 -410.30864 -410.30864 0.13339805 -0.078711285 -0.29670092 0.77560634 -410.30864 0 1221100 -410.30864 -410.30864 0.077914346 0.21336668 0.41137237 -0.39099601 -410.30864 0 1221200 -410.30864 -410.30864 0.20996626 0.17868925 0.13054105 0.32066849 -410.30864 0 1221300 -410.30864 -410.30864 0.0054825839 0.01403624 -0.0038889516 0.0063004639 -410.30864 0 1221400 -410.30864 -410.30864 2.8056739e-05 -6.8476633e-05 7.4524509e-05 7.812234e-05 -410.30864 0 1221500 -410.30864 -410.30864 2.8575407e-08 3.6142296e-08 2.0851239e-08 2.8732687e-08 -410.30864 0 1221570 -410.30864 -410.30864 7.6198831e-09 -5.040324e-08 2.9891896e-10 7.2963971e-08 -410.30864 0 Loop time of 0.905372 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 = -410.306477063 -410.3086413 -410.3086413 Force two-norm initial, final = 0.609789 7.92774e-11 Force max component initial, final = 0.567463 6.24555e-11 Final line search alpha, max atom move = 1 6.24555e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75785 | 0.75785 | 0.75785 | 0.0 | 83.71 Neigh | 0.042468 | 0.042468 | 0.042468 | 0.0 | 4.69 Comm | 0.026373 | 0.026373 | 0.026373 | 0.0 | 2.91 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.09 Other | | 0.07768 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1221570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221570 -410.34502 -410.34502 -131.44656 81.390386 -26.809704 -448.92037 -410.34502 0 1221600 -410.34594 -410.34594 26.279952 31.016596 23.389354 24.433905 -410.34594 0 1221700 -410.346 -410.346 3.5764913 1.2174409 3.9308317 5.5812012 -410.346 0 1221800 -410.346 -410.346 1.1797718 0.34574594 0.29462087 2.8989485 -410.346 0 1221900 -410.346 -410.346 0.88386828 1.7352901 0.94382995 -0.027515155 -410.346 0 1222000 -410.346 -410.346 0.17231137 0.2151958 0.046731759 0.25500654 -410.346 0 1222100 -410.346 -410.346 0.061406233 0.085947162 0.10846912 -0.010197583 -410.346 0 1222200 -410.346 -410.346 0.064018137 0.080296624 0.088077927 0.02367986 -410.346 0 1222300 -410.346 -410.346 -7.2419946e-06 0.00074743305 0.001970494 -0.0027396531 -410.346 0 1222400 -410.346 -410.346 7.5575504e-05 0.00013069659 2.2783592e-05 7.324633e-05 -410.346 0 1222500 -410.346 -410.346 -5.1285647e-09 -1.3354026e-07 5.6344694e-08 6.1809868e-08 -410.346 0 1222533 -410.346 -410.346 -7.4411507e-09 9.8194454e-10 -1.0634161e-08 -1.2671235e-08 -410.346 0 Loop time of 1.03228 on 1 procs for 963 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.345019091 -410.346000571 -410.346000571 Force two-norm initial, final = 0.408855 1.47658e-11 Force max component initial, final = 0.384136 1.08439e-11 Final line search alpha, max atom move = 1 1.08439e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88336 | 0.88336 | 0.88336 | 0.0 | 85.57 Neigh | 0.030932 | 0.030932 | 0.030932 | 0.0 | 3.00 Comm | 0.028741 | 0.028741 | 0.028741 | 0.0 | 2.78 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.09 Other | | 0.0881 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222533 -410.35946 -410.35946 -64.684782 -6.1693985 -19.709211 -168.17574 -410.35946 0 1222600 -410.35962 -410.35962 -11.155607 -19.163568 -10.586089 -3.7171648 -410.35962 0 1222700 -410.35962 -410.35962 1.0106303 2.522002 1.0817993 -0.5719104 -410.35962 0 1222800 -410.35962 -410.35962 -0.6695939 -0.34710044 -1.2298539 -0.43182732 -410.35962 0 1222900 -410.35962 -410.35962 0.10034417 0.43896065 0.68012439 -0.81805252 -410.35962 0 1223000 -410.35962 -410.35962 0.0020002167 0.044955021 0.02874831 -0.067702681 -410.35962 0 1223100 -410.35962 -410.35962 -0.0023722078 -0.033237782 -0.020822907 0.046944066 -410.35962 0 1223182 -410.35962 -410.35962 -0.0072162988 0.0028765553 -0.0079302227 -0.016595229 -410.35962 0 Loop time of 0.722822 on 1 procs for 649 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.359464242 -410.359619151 -410.359619151 Force two-norm initial, final = 0.152339 1.65391e-05 Force max component initial, final = 0.14389 1.41992e-05 Final line search alpha, max atom move = 1 1.41992e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62535 | 0.62535 | 0.62535 | 0.0 | 86.51 Neigh | 0.013095 | 0.013095 | 0.013095 | 0.0 | 1.81 Comm | 0.019903 | 0.019903 | 0.019903 | 0.0 | 2.75 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.10 Other | | 0.06367 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1223182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223182 -410.34779 -410.34779 13.763437 -94.628612 -4.152333 140.07125 -410.34779 0 1223200 -410.34793 -410.34793 -6.0449477 -4.54232 -19.48432 5.8917969 -410.34793 0 1223300 -410.34794 -410.34794 -6.9129493 -11.113042 -2.7670186 -6.8587874 -410.34794 0 1223400 -410.34794 -410.34794 0.18144587 0.11151507 0.28171701 0.15110551 -410.34794 0 1223500 -410.34794 -410.34794 0.059767851 -0.08099981 0.098730655 0.16157271 -410.34794 0 1223600 -410.34794 -410.34794 4.0795745e-05 0.00030266192 -0.00015666043 -2.3614252e-05 -410.34794 0 1223700 -410.34794 -410.34794 8.3119979e-08 1.3937656e-06 -8.6981723e-07 -2.7458847e-07 -410.34794 0 1223738 -410.34794 -410.34794 -4.8669745e-09 -2.9619626e-09 4.756128e-09 -1.6395089e-08 -410.34794 0 Loop time of 0.607439 on 1 procs for 556 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.347786712 -410.34794189 -410.34794189 Force two-norm initial, final = 0.153379 1.56006e-11 Force max component initial, final = 0.119838 1.40259e-11 Final line search alpha, max atom move = 1 1.40259e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53079 | 0.53079 | 0.53079 | 0.0 | 87.38 Neigh | 0.0057118 | 0.0057118 | 0.0057118 | 0.0 | 0.94 Comm | 0.016487 | 0.016487 | 0.016487 | 0.0 | 2.71 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.10 Other | | 0.05372 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1223738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223738 -410.31223 -410.31223 88.038715 -173.90375 17.979939 420.03996 -410.31223 0 1223800 -410.31316 -410.31316 -9.5521215 -19.703449 -0.098355497 -8.8545602 -410.31316 0 1223900 -410.31317 -410.31317 3.0218113 2.9311304 2.8254254 3.308878 -410.31317 0 1224000 -410.31317 -410.31317 -0.034152536 -0.24733633 0.074737713 0.070141004 -410.31317 0 1224100 -410.31317 -410.31317 -0.28513819 -0.12491701 -0.27552369 -0.45497388 -410.31317 0 1224200 -410.31317 -410.31317 6.5316063e-05 0.00020378433 3.9467452e-05 -4.7303591e-05 -410.31317 0 1224300 -410.31317 -410.31317 6.6422254e-06 -1.8520898e-05 2.1749327e-05 1.6698247e-05 -410.31317 0 1224400 -410.31317 -410.31317 -1.5263131e-08 -3.4146949e-07 1.0324285e-06 -7.3674843e-07 -410.31317 0 1224500 -410.31317 -410.31317 2.2184529e-09 2.7437535e-08 -6.8474171e-08 4.7691994e-08 -410.31317 0 1224538 -410.31317 -410.31317 8.139222e-09 9.787451e-09 7.1749911e-09 7.4552237e-09 -410.31317 0 Loop time of 0.882099 on 1 procs for 800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.31223257 -410.313172228 -410.313172228 Force two-norm initial, final = 0.409114 1.33664e-11 Force max component initial, final = 0.359371 8.37587e-12 Final line search alpha, max atom move = 1 8.37587e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75749 | 0.75749 | 0.75749 | 0.0 | 85.87 Neigh | 0.022175 | 0.022175 | 0.022175 | 0.0 | 2.51 Comm | 0.024714 | 0.024714 | 0.024714 | 0.0 | 2.80 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.09 Other | | 0.07672 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224538 -410.25843 -410.25843 145.43702 -234.42125 43.02273 627.70959 -410.25843 0 1224600 -410.26038 -410.26038 10.985559 21.140933 3.7091906 8.1065526 -410.26038 0 1224700 -410.26041 -410.26041 4.7854593 -0.74992703 5.975565 9.13074 -410.26041 0 1224800 -410.26041 -410.26041 2.6538791 6.8222713 -0.052741461 1.1921075 -410.26041 0 1224900 -410.26042 -410.26042 -0.59624902 -1.7461428 -3.9640254 3.9214211 -410.26042 0 1225000 -410.26042 -410.26042 0.18740507 -0.064512898 -0.097898332 0.72462645 -410.26042 0 1225100 -410.26042 -410.26042 0.018326904 0.22904078 -0.040201219 -0.13385885 -410.26042 0 1225200 -410.26042 -410.26042 0.013274236 0.05164399 -0.015366746 0.0035454634 -410.26042 0 1225300 -410.26042 -410.26042 -0.00019789134 -5.6542339e-05 -0.00028592921 -0.00025120247 -410.26042 0 1225400 -410.26042 -410.26042 9.4437443e-08 -1.6779579e-08 1.6027367e-07 1.3981824e-07 -410.26042 0 1225500 -410.26042 -410.26042 1.2554609e-08 6.4291768e-10 1.4186217e-08 2.2834691e-08 -410.26042 0 1225519 -410.26042 -410.26042 -6.0691118e-09 -6.4574767e-09 -6.999715e-09 -4.7501437e-09 -410.26042 0 Loop time of 1.11414 on 1 procs for 981 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.258426717 -410.260417324 -410.260417324 Force two-norm initial, final = 0.604023 9.96799e-12 Force max component initial, final = 0.537083 5.98947e-12 Final line search alpha, max atom move = 1 5.98947e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93665 | 0.93665 | 0.93665 | 0.0 | 84.07 Neigh | 0.048431 | 0.048431 | 0.048431 | 0.0 | 4.35 Comm | 0.03206 | 0.03206 | 0.03206 | 0.0 | 2.88 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.09 Other | | 0.09579 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1225519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225519 -410.1933 -410.1933 184.22607 -267.55461 65.654159 754.57867 -410.1933 0 1225600 -410.19609 -410.19609 10.460081 6.659648 6.4430096 18.277585 -410.19609 0 1225700 -410.19611 -410.19611 0.62667628 0.027601113 0.50674345 1.3456843 -410.19611 0 1225800 -410.19611 -410.19611 0.098933308 -0.074191613 0.133213 0.23777854 -410.19611 0 1225844 -410.19611 -410.19611 0.012346057 -0.0020648604 0.036112384 0.002990647 -410.19611 0 Loop time of 0.380583 on 1 procs for 325 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.193304383 -410.196111854 -410.196111854 Force two-norm initial, final = 0.723303 3.63453e-05 Force max component initial, final = 0.645708 3.09045e-05 Final line search alpha, max atom move = 1 3.09045e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31347 | 0.31347 | 0.31347 | 0.0 | 82.37 Neigh | 0.023187 | 0.023187 | 0.023187 | 0.0 | 6.09 Comm | 0.011236 | 0.011236 | 0.011236 | 0.0 | 2.95 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.09 Other | | 0.03227 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1225844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225844 -410.12362 -410.12362 211.18611 -266.89145 81.243639 819.20614 -410.12362 0 1225900 -410.12675 -410.12675 -18.610029 -62.788608 -3.6958322 10.654354 -410.12675 0 1226000 -410.12682 -410.12682 0.088165908 0.19168941 0.51480272 -0.44199441 -410.12682 0 1226100 -410.12682 -410.12682 -0.002695803 0.061374459 -0.035743869 -0.033717998 -410.12682 0 1226200 -410.12682 -410.12682 0.00072915116 0.0005374023 -0.0034041911 0.0050542423 -410.12682 0 1226300 -410.12682 -410.12682 6.8146461e-06 4.8578835e-06 9.2031423e-06 6.3829123e-06 -410.12682 0 1226400 -410.12682 -410.12682 7.3150801e-09 -2.7472679e-08 1.0125279e-07 -5.1834872e-08 -410.12682 0 1226426 -410.12682 -410.12682 1.8977115e-08 1.1462291e-07 4.5446711e-09 -6.2236237e-08 -410.12682 0 Loop time of 0.665186 on 1 procs for 582 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 = -410.123617542 -410.126818637 -410.126818637 Force two-norm initial, final = 0.779127 1.12867e-10 Force max component initial, final = 0.70111 9.81399e-11 Final line search alpha, max atom move = 1 9.81399e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5651 | 0.5651 | 0.5651 | 0.0 | 84.95 Neigh | 0.022422 | 0.022422 | 0.022422 | 0.0 | 3.37 Comm | 0.018875 | 0.018875 | 0.018875 | 0.0 | 2.84 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.09 Other | | 0.05807 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 1226426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226426 -410.05537 -410.05537 229.49754 -233.62951 87.517385 834.60474 -410.05537 0 1226500 -410.05853 -410.05853 61.111345 54.304947 57.369669 71.659421 -410.05853 0 1226600 -410.05855 -410.05855 -0.27209975 -0.41252813 0.29299629 -0.69676741 -410.05855 0 1226700 -410.05855 -410.05855 -0.0065155599 -0.024975595 0.016523099 -0.011094184 -410.05855 0 1226800 -410.05855 -410.05855 -0.0052008068 -0.0031802416 -0.0081122995 -0.0043098794 -410.05855 0 1226900 -410.05855 -410.05855 4.1099755e-08 5.8492081e-07 -5.5819885e-07 9.6577306e-08 -410.05855 0 1226913 -410.05855 -410.05855 4.6284962e-08 4.298722e-08 5.1721399e-08 4.4146266e-08 -410.05855 0 Loop time of 0.541269 on 1 procs for 487 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.055371776 -410.058545308 -410.058545308 Force two-norm initial, final = 0.783245 8.56606e-11 Force max component initial, final = 0.714408 4.42788e-11 Final line search alpha, max atom move = 1 4.42788e-11 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44935 | 0.44935 | 0.44935 | 0.0 | 83.02 Neigh | 0.030866 | 0.030866 | 0.030866 | 0.0 | 5.70 Comm | 0.015647 | 0.015647 | 0.015647 | 0.0 | 2.89 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.09 Other | | 0.04483 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226913 -409.99339 -409.99339 239.19831 -170.12935 85.88235 801.84194 -409.99339 0 1227000 -409.99618 -409.99618 0.3525359 0.40811275 -11.144319 11.793814 -409.99618 0 1227100 -409.99619 -409.99619 0.16575937 0.36911076 0.004977795 0.12318954 -409.99619 0 1227200 -409.99619 -409.99619 0.42336818 0.054494667 0.48029203 0.73531785 -409.99619 0 1227300 -409.99619 -409.99619 0.06261435 0.07270351 0.040640511 0.074499029 -409.99619 0 1227356 -409.99619 -409.99619 0.0076017216 0.0083717081 0.0072273128 0.0072061438 -409.99619 0 Loop time of 0.491007 on 1 procs for 443 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.993391016 -409.99618895 -409.99618895 Force two-norm initial, final = 0.739964 1.36015e-05 Force max component initial, final = 0.686493 7.16994e-06 Final line search alpha, max atom move = 1 7.16994e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.414 | 0.414 | 0.414 | 0.0 | 84.32 Neigh | 0.020086 | 0.020086 | 0.020086 | 0.0 | 4.09 Comm | 0.014256 | 0.014256 | 0.014256 | 0.0 | 2.90 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.09 Other | | 0.04215 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1227356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227356 -409.94095 -409.94095 236.58565 -90.628209 78.774114 721.61103 -409.94095 0 1227400 -409.94304 -409.94304 -2.4328241 -51.419067 66.69533 -22.574735 -409.94304 0 1227500 -409.94313 -409.94313 5.069184 13.967189 -13.643102 14.883466 -409.94313 0 1227600 -409.94314 -409.94314 0.12281347 -1.1379896 0.85538055 0.65104951 -409.94314 0 1227700 -409.94314 -409.94314 0.0066006493 -0.063057994 0.088308005 -0.0054480632 -409.94314 0 1227800 -409.94314 -409.94314 -0.00023581797 -0.00037973907 -0.00013695795 -0.00019075689 -409.94314 0 1227900 -409.94314 -409.94314 3.4607246e-08 2.1964168e-06 2.5158404e-06 -4.6084354e-06 -409.94314 0 1227993 -409.94314 -409.94314 -4.4868347e-08 -4.9208945e-08 -4.4553595e-08 -4.0842502e-08 -409.94314 0 Loop time of 0.747187 on 1 procs for 637 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.940948143 -409.9431357 -409.9431357 Force two-norm initial, final = 0.655959 8.4174e-11 Force max component initial, final = 0.617927 4.21508e-11 Final line search alpha, max atom move = 1 4.21508e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61169 | 0.61169 | 0.61169 | 0.0 | 81.87 Neigh | 0.048894 | 0.048894 | 0.048894 | 0.0 | 6.54 Comm | 0.022542 | 0.022542 | 0.022542 | 0.0 | 3.02 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.09 Other | | 0.06328 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4225 ave 4225 max 4225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 1227993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227993 -409.89973 -409.89973 210.9032 -31.744579 64.749301 599.70487 -409.89973 0 1228000 -409.90078 -409.90078 -14.925726 -62.931442 -20.115244 38.269507 -409.90078 0 1228100 -409.9012 -409.9012 -0.70396435 7.7709231 -8.4497913 -1.4330248 -409.9012 0 1228200 -409.9012 -409.9012 0.35504717 -0.037967846 1.00976 0.093349391 -409.9012 0 1228300 -409.9012 -409.9012 0.2128829 -0.019965777 0.4395212 0.21909328 -409.9012 0 1228400 -409.9012 -409.9012 -0.040454693 -0.044045363 -0.040474673 -0.036844042 -409.9012 0 1228500 -409.9012 -409.9012 1.3782786e-05 -5.6291989e-05 8.0810296e-05 1.6830053e-05 -409.9012 0 1228508 -409.9012 -409.9012 1.0400292e-06 -5.7845312e-05 6.9179784e-05 -8.2143837e-06 -409.9012 0 Loop time of 0.597322 on 1 procs for 515 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.899732658 -409.901203127 -409.901203127 Force two-norm initial, final = 0.540714 9.70882e-08 Force max component initial, final = 0.513641 5.92628e-08 Final line search alpha, max atom move = 1 5.92628e-08 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50194 | 0.50194 | 0.50194 | 0.0 | 84.03 Neigh | 0.024961 | 0.024961 | 0.024961 | 0.0 | 4.18 Comm | 0.017551 | 0.017551 | 0.017551 | 0.0 | 2.94 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.09 Other | | 0.05222 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228508 -409.87029 -409.87029 159.52267 -16.404607 44.57537 450.39726 -409.87029 0 1228600 -409.87109 -409.87109 -8.411281 -13.271317 -12.134855 0.17232918 -409.87109 0 1228700 -409.87109 -409.87109 0.10536059 0.41458366 0.24254163 -0.34104352 -409.87109 0 1228800 -409.87109 -409.87109 -0.00012219078 -0.00092133671 -8.2970557e-05 0.00063773491 -409.87109 0 1228900 -409.87109 -409.87109 6.3113475e-06 -1.4801018e-05 0.00013124553 -9.7510467e-05 -409.87109 0 1229000 -409.87109 -409.87109 1.3338369e-07 1.4952924e-07 1.5354113e-07 9.7080704e-08 -409.87109 0 1229006 -409.87109 -409.87109 1.2277641e-08 1.4440608e-08 1.1063304e-08 1.1329011e-08 -409.87109 0 Loop time of 0.536353 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 = -409.870292523 -409.871088969 -409.871088969 Force two-norm initial, final = 0.404146 2.07832e-11 Force max component initial, final = 0.38583 1.23725e-11 Final line search alpha, max atom move = 1 1.23725e-11 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4544 | 0.4544 | 0.4544 | 0.0 | 84.72 Neigh | 0.019611 | 0.019611 | 0.019611 | 0.0 | 3.66 Comm | 0.015412 | 0.015412 | 0.015412 | 0.0 | 2.87 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.09 Other | | 0.04632 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229006 -409.8529 -409.8529 100.84176 -15.347419 25.019413 292.85328 -409.8529 0 1229100 -409.85321 -409.85321 0.1957712 -0.1509946 5.2750265 -4.5367183 -409.85321 0 1229200 -409.85321 -409.85321 1.0179924 2.5413255 1.5088095 -0.99615771 -409.85321 0 1229300 -409.85321 -409.85321 -0.0057321124 -0.039026313 0.19435567 -0.17252569 -409.85321 0 1229400 -409.85321 -409.85321 0.032329039 0.033139176 0.021479548 0.042368393 -409.85321 0 1229500 -409.85321 -409.85321 2.2998457e-06 1.73742e-05 3.8976138e-05 -4.9450801e-05 -409.85321 0 1229600 -409.85321 -409.85321 2.3241573e-08 1.8979467e-07 -2.5769404e-07 1.3762409e-07 -409.85321 0 1229644 -409.85321 -409.85321 -3.2851091e-09 1.3453726e-09 3.1142358e-09 -1.4314936e-08 -409.85321 0 Loop time of 0.691552 on 1 procs for 638 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.852901607 -409.853207387 -409.853207387 Force two-norm initial, final = 0.260933 1.63474e-11 Force max component initial, final = 0.250906 1.22641e-11 Final line search alpha, max atom move = 1 1.22641e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59297 | 0.59297 | 0.59297 | 0.0 | 85.75 Neigh | 0.016611 | 0.016611 | 0.016611 | 0.0 | 2.40 Comm | 0.019822 | 0.019822 | 0.019822 | 0.0 | 2.87 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.09 Other | | 0.06139 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229644 -409.84797 -409.84797 53.854715 11.712516 10.486802 139.36483 -409.84797 0 1229700 -409.84802 -409.84802 2.7386877 3.6935251 3.3733152 1.149223 -409.84802 0 1229800 -409.84802 -409.84802 0.0692202 -0.032726807 0.3341734 -0.093785994 -409.84802 0 1229900 -409.84802 -409.84802 0.002448529 0.011328961 -0.0025922019 -0.0013911723 -409.84802 0 1230000 -409.84802 -409.84802 -5.0129556e-05 -5.0055795e-05 -4.928312e-05 -5.1049753e-05 -409.84802 0 1230100 -409.84802 -409.84802 7.3828202e-10 1.4142401e-08 1.0737216e-08 -2.2664771e-08 -409.84802 0 1230119 -409.84802 -409.84802 4.1788071e-08 -1.1116546e-08 1.6586911e-07 -2.9388353e-08 -409.84802 0 Loop time of 0.514335 on 1 procs for 475 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 = -409.847969979 -409.8480239 -409.8480239 Force two-norm initial, final = 0.122652 1.48604e-10 Force max component initial, final = 0.119413 1.42131e-10 Final line search alpha, max atom move = 1 1.42131e-10 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44524 | 0.44524 | 0.44524 | 0.0 | 86.57 Neigh | 0.0079813 | 0.0079813 | 0.0079813 | 0.0 | 1.55 Comm | 0.014348 | 0.014348 | 0.014348 | 0.0 | 2.79 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.10 Other | | 0.04614 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230119 -409.85552 -409.85552 10.111365 47.894232 -2.1825066 -15.377631 -409.85552 0 1230200 -409.85555 -409.85555 0.61195215 -0.24513244 1.4233969 0.65759199 -409.85555 0 1230300 -409.85555 -409.85555 0.30884486 0.55320329 0.13193076 0.24140053 -409.85555 0 1230400 -409.85555 -409.85555 0.059781545 0.084112722 0.027638904 0.06759301 -409.85555 0 1230500 -409.85555 -409.85555 0.0013131757 0.028991278 -0.061640829 0.036589079 -409.85555 0 1230536 -409.85555 -409.85555 0.00041799599 0.0012738428 -0.000752424 0.00073256913 -409.85555 0 Loop time of 0.461054 on 1 procs for 417 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.855522187 -409.855554113 -409.855554113 Force two-norm initial, final = 0.0509126 1.95851e-06 Force max component initial, final = 0.0410394 1.0915e-06 Final line search alpha, max atom move = 1 1.0915e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40041 | 0.40041 | 0.40041 | 0.0 | 86.85 Neigh | 0.005384 | 0.005384 | 0.005384 | 0.0 | 1.17 Comm | 0.012816 | 0.012816 | 0.012816 | 0.0 | 2.78 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.12 Other | | 0.04183 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4246 ave 4246 max 4246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230536 -409.87489 -409.87489 -50.2762 51.347825 -18.149648 -184.02678 -409.87489 0 1230600 -409.87514 -409.87514 4.1607443 5.9379095 1.8628783 4.681445 -409.87514 0 1230700 -409.87514 -409.87514 1.4678142 -0.60156545 4.4814098 0.52359818 -409.87514 0 1230800 -409.87515 -409.87515 2.6184113 2.9257002 0.830468 4.0990658 -409.87515 0 1230900 -409.87515 -409.87515 0.25077355 1.1071789 0.24032012 -0.59517834 -409.87515 0 1231000 -409.87515 -409.87515 0.0017013265 -0.037775888 0.003936905 0.038942963 -409.87515 0 1231100 -409.87515 -409.87515 0.00071738792 0.00054121848 0.00080442745 0.00080651783 -409.87515 0 1231200 -409.87515 -409.87515 8.6968541e-07 -1.1099997e-06 4.5579842e-05 -4.1860786e-05 -409.87515 0 1231300 -409.87515 -409.87515 5.5379375e-08 1.1280142e-07 9.9052436e-08 -4.5715731e-08 -409.87515 0 1231349 -409.87515 -409.87515 1.9076021e-09 7.6224071e-09 -3.9086667e-09 2.0090658e-09 -409.87515 0 Loop time of 0.868175 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 = -409.874890683 -409.875146044 -409.875146044 Force two-norm initial, final = 0.178475 1.07441e-11 Force max component initial, final = 0.157688 6.53092e-12 Final line search alpha, max atom move = 1 6.53092e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75713 | 0.75713 | 0.75713 | 0.0 | 87.21 Neigh | 0.0077038 | 0.0077038 | 0.0077038 | 0.0 | 0.89 Comm | 0.024259 | 0.024259 | 0.024259 | 0.0 | 2.79 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.10 Other | | 0.07807 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 1231349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231349 -409.90543 -409.90543 -122.68014 33.360389 -38.12452 -363.27628 -409.90543 0 1231400 -409.90616 -409.90616 -22.695673 -21.194514 -17.274564 -29.617942 -409.90616 0 1231500 -409.90618 -409.90618 -0.86986771 -1.4329017 -1.3827811 0.2060797 -409.90618 0 1231600 -409.90618 -409.90618 0.014621083 -0.92080518 0.41358167 0.55108676 -409.90618 0 1231700 -409.90618 -409.90618 -0.017320661 -0.0054404833 -0.022824452 -0.023697046 -409.90618 0 1231800 -409.90618 -409.90618 -3.8213321e-06 -7.3028102e-06 -1.2656366e-05 8.4951801e-06 -409.90618 0 1231900 -409.90618 -409.90618 6.5989779e-08 6.0948244e-08 5.0180726e-08 8.6840368e-08 -409.90618 0 1231959 -409.90618 -409.90618 8.47424e-10 3.6648332e-10 3.982478e-09 -1.8066893e-09 -409.90618 0 Loop time of 0.687929 on 1 procs for 610 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.905428477 -409.906176772 -409.906176772 Force two-norm initial, final = 0.333915 4.94701e-12 Force max component initial, final = 0.311267 3.41192e-12 Final line search alpha, max atom move = 1 3.41192e-12 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58204 | 0.58204 | 0.58204 | 0.0 | 84.61 Neigh | 0.023311 | 0.023311 | 0.023311 | 0.0 | 3.39 Comm | 0.020022 | 0.020022 | 0.020022 | 0.0 | 2.91 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.10 Other | | 0.06178 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1231959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231959 -409.947 -409.947 -181.19923 43.347749 -55.468753 -531.47669 -409.947 0 1232000 -409.94837 -409.94837 -4.7870399 2.8011759 -1.7898153 -15.37248 -409.94837 0 1232100 -409.94844 -409.94844 -0.77565023 -1.689018 -0.89723714 0.25930446 -409.94844 0 1232200 -409.94844 -409.94844 -0.71180183 0.29010309 -1.0890472 -1.3364614 -409.94844 0 1232300 -409.94844 -409.94844 -0.22226984 0.071449777 -0.27162805 -0.46663124 -409.94844 0 1232400 -409.94844 -409.94844 0.045835181 -0.034472083 0.02726906 0.14470857 -409.94844 0 1232500 -409.94844 -409.94844 0.0069736757 0.0091447911 0.012874566 -0.0010983299 -409.94844 0 1232600 -409.94844 -409.94844 0.0075418662 0.010120699 -0.0013387608 0.01384366 -409.94844 0 1232700 -409.94844 -409.94844 0.0057458329 -0.0029362541 0.014012756 0.0061609968 -409.94844 0 1232800 -409.94844 -409.94844 8.3955202e-07 9.3922326e-07 1.1319807e-06 4.474521e-07 -409.94844 0 1232895 -409.94844 -409.94844 1.2766375e-08 1.1647913e-08 1.2473781e-08 1.4177432e-08 -409.94844 0 Loop time of 1.01076 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 = -409.947003245 -409.948444153 -409.948444153 Force two-norm initial, final = 0.483766 1.91986e-11 Force max component initial, final = 0.455333 1.21469e-11 Final line search alpha, max atom move = 1 1.21469e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86594 | 0.86594 | 0.86594 | 0.0 | 85.67 Neigh | 0.024873 | 0.024873 | 0.024873 | 0.0 | 2.46 Comm | 0.028838 | 0.028838 | 0.028838 | 0.0 | 2.85 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 0.10 Other | | 0.08992 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 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 : 1232895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232895 -409.99928 -409.99928 -213.12888 92.723848 -65.392669 -666.71782 -409.99928 0 1232900 -410.00079 -410.00079 -119.39988 -228.45032 202.47938 -332.22871 -410.00079 0 1233000 -410.00144 -410.00144 -16.523682 -25.395056 -14.935847 -9.2401431 -410.00144 0 1233100 -410.00145 -410.00145 -3.6156795 -1.9796259 -4.0091885 -4.8582241 -410.00145 0 1233200 -410.00145 -410.00145 -0.14156913 -0.33824044 -0.14947531 0.063008366 -410.00145 0 1233300 -410.00146 -410.00146 0.013731393 0.028896083 0.005708212 0.0065898823 -410.00146 0 1233400 -410.00146 -410.00146 5.4859399e-05 0.0012498335 -0.00079544554 -0.00028980979 -410.00146 0 1233500 -410.00146 -410.00146 8.2559486e-05 0.00017581116 -2.9482101e-05 0.0001013494 -410.00146 0 1233600 -410.00146 -410.00146 2.1201336e-09 1.8332969e-08 -2.6568219e-08 1.4595651e-08 -410.00146 0 1233700 -410.00146 -410.00146 1.712258e-08 1.6332138e-08 1.0981122e-08 2.4054481e-08 -410.00146 0 1233746 -410.00146 -410.00146 4.3717382e-09 3.5249263e-09 4.1045197e-09 5.4857686e-09 -410.00146 0 Loop time of 0.930716 on 1 procs for 851 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.999280513 -410.001455054 -410.001455054 Force two-norm initial, final = 0.607657 9.74081e-12 Force max component initial, final = 0.571102 4.69948e-12 Final line search alpha, max atom move = 1 4.69948e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7881 | 0.7881 | 0.7881 | 0.0 | 84.68 Neigh | 0.03226 | 0.03226 | 0.03226 | 0.0 | 3.47 Comm | 0.027222 | 0.027222 | 0.027222 | 0.0 | 2.92 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.10 Other | | 0.08199 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1233746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233746 -410.06069 -410.06069 -224.88493 152.11583 -69.71406 -757.05657 -410.06069 0 1233800 -410.06342 -410.06342 -20.299036 -21.032701 -3.5687911 -36.295617 -410.06342 0 1233900 -410.06348 -410.06348 -1.685236 -1.5051685 0.25946233 -3.8100017 -410.06348 0 1234000 -410.06348 -410.06348 -0.2348058 -0.0091908839 1.3492644 -2.0444909 -410.06348 0 1234100 -410.06348 -410.06348 -0.63780561 -0.34027336 -0.89461329 -0.67853019 -410.06348 0 1234200 -410.06348 -410.06348 -0.01297182 0.0070311601 0.00049631273 -0.046442932 -410.06348 0 1234300 -410.06348 -410.06348 -6.4259127e-05 0.00021507195 -0.00068712905 0.00027927972 -410.06348 0 1234400 -410.06348 -410.06348 -0.00018340972 -0.00035918712 -0.00013672424 -5.4317792e-05 -410.06348 0 1234500 -410.06348 -410.06348 5.837985e-07 6.3114935e-07 9.2189189e-08 1.028057e-06 -410.06348 0 1234530 -410.06348 -410.06348 8.7585047e-09 3.7301951e-09 4.1334616e-09 1.8411857e-08 -410.06348 0 Loop time of 0.852586 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.060694203 -410.063481466 -410.063481466 Force two-norm initial, final = 0.695289 2.65823e-11 Force max component initial, final = 0.648356 1.57704e-11 Final line search alpha, max atom move = 1 1.57704e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71625 | 0.71625 | 0.71625 | 0.0 | 84.01 Neigh | 0.035928 | 0.035928 | 0.035928 | 0.0 | 4.21 Comm | 0.024952 | 0.024952 | 0.024952 | 0.0 | 2.93 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.09 Other | | 0.07451 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234530 -410.12804 -410.12804 -225.55734 194.79103 -71.190009 -800.27305 -410.12804 0 1234600 -410.13112 -410.13112 19.10626 17.897414 -11.18934 50.610707 -410.13112 0 1234700 -410.13119 -410.13119 -1.8147912 0.062613596 -2.4271277 -3.0798594 -410.13119 0 1234800 -410.13119 -410.13119 -0.4844886 -1.2240182 0.34192797 -0.57137557 -410.13119 0 1234900 -410.13119 -410.13119 -2.2694203 -4.1898696 -0.080474544 -2.5379168 -410.13119 0 1235000 -410.13119 -410.13119 -0.009742715 -0.092303345 -0.0058590059 0.068934206 -410.13119 0 1235100 -410.13119 -410.13119 -0.021082479 -0.045639186 -0.0078082589 -0.0097999912 -410.13119 0 1235200 -410.13119 -410.13119 -0.0093513219 -0.011277809 0.0022087355 -0.018984892 -410.13119 0 1235300 -410.13119 -410.13119 1.3083565e-06 1.3368195e-06 9.3033835e-07 1.6579116e-06 -410.13119 0 1235400 -410.13119 -410.13119 -2.3356603e-09 -1.9047251e-08 -1.5204155e-08 2.7244425e-08 -410.13119 0 1235484 -410.13119 -410.13119 5.9134204e-09 1.3413382e-08 -1.6245287e-09 5.9514084e-09 -410.13119 0 Loop time of 1.07571 on 1 procs for 954 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.12803944 -410.131188719 -410.131188719 Force two-norm initial, final = 0.740849 1.29483e-11 Force max component initial, final = 0.685226 1.14804e-11 Final line search alpha, max atom move = 1 1.14804e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90812 | 0.90812 | 0.90812 | 0.0 | 84.42 Neigh | 0.039279 | 0.039279 | 0.039279 | 0.0 | 3.65 Comm | 0.031253 | 0.031253 | 0.031253 | 0.0 | 2.91 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.10 Other | | 0.09582 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 75 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235484 -410.19657 -410.19657 -214.6525 219.25436 -68.336756 -794.87511 -410.19657 0 1235500 -410.19936 -410.19936 2.0401364 7.4794786 12.519364 -13.878433 -410.19936 0 1235600 -410.19971 -410.19971 3.4166628 0.5135505 6.0410978 3.6953401 -410.19971 0 1235700 -410.19971 -410.19971 2.3575238 2.8865198 3.7649066 0.42114505 -410.19971 0 1235800 -410.19971 -410.19971 1.7281472 2.3460361 2.0345091 0.80389657 -410.19971 0 1235900 -410.19971 -410.19971 -0.038273341 -0.041132512 -0.028727251 -0.044960262 -410.19971 0 1236000 -410.19971 -410.19971 2.3447649e-05 0.00086272054 -0.00040445169 -0.0003879259 -410.19971 0 1236100 -410.19971 -410.19971 8.9889365e-07 7.9663007e-07 -1.1046806e-06 3.0047315e-06 -410.19971 0 1236200 -410.19971 -410.19971 2.5496719e-09 3.9577798e-09 -6.7198325e-09 1.0411068e-08 -410.19971 0 1236285 -410.19971 -410.19971 9.247391e-10 5.2800097e-09 -4.7357176e-09 2.2299252e-09 -410.19971 0 Loop time of 0.830026 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 = -410.196569258 -410.199708073 -410.199708073 Force two-norm initial, final = 0.74086 7.96685e-12 Force max component initial, final = 0.680467 4.51812e-12 Final line search alpha, max atom move = 1 4.51812e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70876 | 0.70876 | 0.70876 | 0.0 | 85.39 Neigh | 0.023085 | 0.023085 | 0.023085 | 0.0 | 2.78 Comm | 0.024143 | 0.024143 | 0.024143 | 0.0 | 2.91 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.11 Other | | 0.07292 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1236285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236285 -410.26023 -410.26023 -190.1764 223.25854 -60.652786 -733.13495 -410.26023 0 1236300 -410.26255 -410.26255 -99.559739 -132.16948 -114.60109 -51.908652 -410.26255 0 1236400 -410.26289 -410.26289 -12.506716 -20.640824 13.750008 -30.629333 -410.26289 0 1236500 -410.26289 -410.26289 0.12729349 1.2065712 -0.36340567 -0.46128507 -410.26289 0 1236600 -410.26289 -410.26289 0.19538593 -0.025744391 0.010753479 0.60114871 -410.26289 0 1236700 -410.26289 -410.26289 0.0040983947 -0.049067541 0.13792337 -0.076560647 -410.26289 0 1236800 -410.26289 -410.26289 0.0048497656 0.025884337 -0.015070882 0.0037358419 -410.26289 0 1236900 -410.26289 -410.26289 -0.0047579743 0.031018975 -0.032652256 -0.012640642 -410.26289 0 1237000 -410.26289 -410.26289 5.4133269e-05 -1.0967356e-05 5.9792482e-05 0.00011357468 -410.26289 0 1237100 -410.26289 -410.26289 -8.5726165e-08 -6.1293101e-08 -4.8812468e-08 -1.4707293e-07 -410.26289 0 1237200 -410.26289 -410.26289 4.4321349e-08 5.4654135e-08 1.7416747e-08 6.0893166e-08 -410.26289 0 1237260 -410.26289 -410.26289 -1.6708681e-09 -4.4449966e-09 -2.8495487e-09 2.2819409e-09 -410.26289 0 Loop time of 1.07884 on 1 procs for 975 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.260226643 -410.262892316 -410.262892316 Force two-norm initial, final = 0.687275 6.84528e-12 Force max component initial, final = 0.627495 3.80292e-12 Final line search alpha, max atom move = 1 3.80292e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91838 | 0.91838 | 0.91838 | 0.0 | 85.13 Neigh | 0.031399 | 0.031399 | 0.031399 | 0.0 | 2.91 Comm | 0.03098 | 0.03098 | 0.03098 | 0.0 | 2.87 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.02 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.10 Other | | 0.09677 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 1237260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237260 -410.31202 -410.31202 -149.33119 201.31424 -49.504342 -599.80346 -410.31202 0 1237300 -410.31369 -410.31369 28.666595 12.4295 43.748471 29.821815 -410.31369 0 1237400 -410.31377 -410.31377 6.3651628 0.95914677 9.7747056 8.361636 -410.31377 0 1237500 -410.31377 -410.31377 1.1886552 1.7812653 1.0222887 0.76241158 -410.31377 0 1237600 -410.31377 -410.31377 0.18756127 0.061718578 0.59257024 -0.091605002 -410.31377 0 1237700 -410.31377 -410.31377 -0.060862451 -0.17824959 0.0035967225 -0.0079344823 -410.31377 0 1237800 -410.31377 -410.31377 -0.004315292 -0.0041876728 -0.0044732639 -0.0042849394 -410.31377 0 1237900 -410.31377 -410.31377 -0.0008870377 -0.0011355815 0.0003722146 -0.0018977462 -410.31377 0 1238000 -410.31377 -410.31377 -1.9335956e-06 -3.1709402e-06 -3.5434903e-06 9.1364362e-07 -410.31377 0 1238100 -410.31377 -410.31377 -7.8791944e-10 -1.3726979e-09 3.0125931e-09 -4.0036535e-09 -410.31377 0 1238123 -410.31377 -410.31377 1.5174267e-09 1.9935389e-09 1.5639505e-09 9.9479077e-10 -410.31377 0 Loop time of 0.935138 on 1 procs for 863 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.31201751 -410.313774759 -410.313774759 Force two-norm initial, final = 0.565991 4.32198e-12 Force max component initial, final = 0.513292 1.70539e-12 Final line search alpha, max atom move = 1 1.70539e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79711 | 0.79711 | 0.79711 | 0.0 | 85.24 Neigh | 0.026615 | 0.026615 | 0.026615 | 0.0 | 2.85 Comm | 0.026849 | 0.026849 | 0.026849 | 0.0 | 2.87 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.03 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.10 Other | | 0.08339 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1238123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238123 -410.34492 -410.34492 -91.368697 149.97565 -37.733321 -386.34842 -410.34492 0 1238200 -410.34561 -410.34561 20.692051 18.780978 32.676155 10.619019 -410.34561 0 1238300 -410.34563 -410.34563 0.77569819 1.1933716 0.49144066 0.64228233 -410.34563 0 1238400 -410.34563 -410.34563 0.89779218 1.811914 0.29104853 0.59041402 -410.34563 0 1238500 -410.34563 -410.34563 0.36492482 -0.069466937 0.59971421 0.56452719 -410.34563 0 1238600 -410.34563 -410.34563 0.0025323445 -0.012439737 0.035917818 -0.015881048 -410.34563 0 1238700 -410.34563 -410.34563 8.7919468e-05 -0.00081014803 0.0024359209 -0.0013620145 -410.34563 0 1238800 -410.34563 -410.34563 0.0010069071 0.0011454177 0.0015774217 0.00029788183 -410.34563 0 1238900 -410.34563 -410.34563 2.0668843e-07 1.764688e-06 -1.4177257e-06 2.73103e-07 -410.34563 0 1238956 -410.34563 -410.34563 -1.3497866e-09 -1.4033777e-09 7.0800659e-09 -9.7260478e-09 -410.34563 0 Loop time of 0.95658 on 1 procs for 833 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.344916081 -410.3456288 -410.3456288 Force two-norm initial, final = 0.369844 2.66663e-11 Force max component initial, final = 0.330582 8.32325e-12 Final line search alpha, max atom move = 1 8.32325e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79988 | 0.79988 | 0.79988 | 0.0 | 83.62 Neigh | 0.042158 | 0.042158 | 0.042158 | 0.0 | 4.41 Comm | 0.02832 | 0.02832 | 0.02832 | 0.0 | 2.96 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.10 Other | | 0.08512 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1238956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238956 -410.35358 -410.35358 -19.791428 73.335902 -26.581651 -106.12854 -410.35358 0 1239000 -410.35366 -410.35366 -7.1279263 -19.007655 9.7511118 -12.127235 -410.35366 0 1239100 -410.35366 -410.35366 4.6352837 8.5914106 1.8967941 3.4176463 -410.35366 0 1239200 -410.35366 -410.35366 0.48158049 -0.37588074 0.98817644 0.83244578 -410.35366 0 1239300 -410.35366 -410.35366 0.57016395 0.10141541 0.39162478 1.2174516 -410.35366 0 1239400 -410.35366 -410.35366 0.0022602826 0.028320169 -0.0088161168 -0.012723205 -410.35366 0 1239500 -410.35366 -410.35366 0.0037078201 -0.0018865216 0.0047498645 0.0082601173 -410.35366 0 1239506 -410.35366 -410.35366 0.0018145487 0.0030667258 -0.0034066073 0.0057835276 -410.35366 0 Loop time of 0.606336 on 1 procs for 550 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.353584959 -410.353661003 -410.353661003 Force two-norm initial, final = 0.116919 6.76975e-06 Force max component initial, final = 0.0908028 4.94856e-06 Final line search alpha, max atom move = 1 4.94856e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52103 | 0.52103 | 0.52103 | 0.0 | 85.93 Neigh | 0.011828 | 0.011828 | 0.011828 | 0.0 | 1.95 Comm | 0.017304 | 0.017304 | 0.017304 | 0.0 | 2.85 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.10 Other | | 0.05547 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239506 -410.33624 -410.33624 56.692452 -17.160937 -14.997236 202.23553 -410.33624 0 1239600 -410.33652 -410.33652 -2.0234217 6.9356052 2.7616701 -15.76754 -410.33652 0 1239700 -410.33652 -410.33652 0.34790325 0.98631595 0.79861044 -0.74121663 -410.33652 0 1239800 -410.33652 -410.33652 -0.11948189 0.20953459 -0.35105547 -0.21692478 -410.33652 0 1239900 -410.33652 -410.33652 0.2683267 -0.010121584 0.32557519 0.4895265 -410.33652 0 1240000 -410.33652 -410.33652 -0.0018704452 0.0017329127 -0.006704983 -0.00063926517 -410.33652 0 1240034 -410.33652 -410.33652 -1.6235001e-05 0.00031142764 -0.00045700382 9.6871178e-05 -410.33652 0 Loop time of 0.583125 on 1 procs for 528 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.336240736 -410.336520113 -410.336520113 Force two-norm initial, final = 0.187547 5.24661e-07 Force max component initial, final = 0.173028 3.91024e-07 Final line search alpha, max atom move = 1 3.91024e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49832 | 0.49832 | 0.49832 | 0.0 | 85.46 Neigh | 0.014848 | 0.014848 | 0.014848 | 0.0 | 2.55 Comm | 0.016844 | 0.016844 | 0.016844 | 0.0 | 2.89 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.10 Other | | 0.05245 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240034 -410.29534 -410.29534 124.02831 -109.69771 -2.8077962 484.59042 -410.29534 0 1240100 -410.29657 -410.29657 1.1680424 2.6403858 2.0086357 -1.1448942 -410.29657 0 1240200 -410.29659 -410.29659 -1.9961377 -0.42786005 -3.3383364 -2.2222166 -410.29659 0 1240300 -410.29659 -410.29659 0.9476357 1.3721677 1.5351386 -0.064399138 -410.29659 0 1240400 -410.29659 -410.29659 -1.0515574 -1.1034054 -0.86237858 -1.1888882 -410.29659 0 1240500 -410.29659 -410.29659 0.036571075 0.051173989 0.021157707 0.037381528 -410.29659 0 1240600 -410.29659 -410.29659 -0.00010406262 -0.00016244055 -4.7992043e-05 -0.00010175527 -410.29659 0 1240700 -410.29659 -410.29659 4.5358211e-06 5.3781556e-06 3.8451127e-06 4.384195e-06 -410.29659 0 1240800 -410.29659 -410.29659 1.7113043e-08 2.3661313e-07 -9.3826e-08 -9.1448e-08 -410.29659 0 1240900 -410.29659 -410.29659 4.4015947e-09 5.4775792e-09 4.1661253e-09 3.5610796e-09 -410.29659 0 1240910 -410.29659 -410.29659 -1.402095e-09 -1.2121672e-09 -2.1951656e-09 -7.9895232e-10 -410.29659 0 Loop time of 0.943944 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 = -410.295344745 -410.296586324 -410.296586324 Force two-norm initial, final = 0.449434 2.61228e-12 Force max component initial, final = 0.414624 1.87838e-12 Final line search alpha, max atom move = 1 1.87838e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81183 | 0.81183 | 0.81183 | 0.0 | 86.00 Neigh | 0.019201 | 0.019201 | 0.019201 | 0.0 | 2.03 Comm | 0.026978 | 0.026978 | 0.026978 | 0.0 | 2.86 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.10 Other | | 0.08485 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240910 -410.23646 -410.23646 172.14094 -190.91567 10.738668 696.59982 -410.23646 0 1241000 -410.23888 -410.23888 3.6811145 0.52914086 5.6816453 4.8325574 -410.23888 0 1241100 -410.23889 -410.23889 0.85066348 0.76320065 1.3433785 0.44541125 -410.23889 0 1241200 -410.23889 -410.23889 0.0041874708 -0.026984449 -0.00477383 0.044320692 -410.23889 0 1241300 -410.23889 -410.23889 -0.0011218652 0.011829246 0.011056749 -0.02625159 -410.23889 0 1241313 -410.23889 -410.23889 0.0025682429 0.0024833374 0.0026613973 0.002559994 -410.23889 0 Loop time of 0.429012 on 1 procs for 403 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.236464803 -410.238889312 -410.238889312 Force two-norm initial, final = 0.651648 4.29542e-06 Force max component initial, final = 0.596082 2.2776e-06 Final line search alpha, max atom move = 1 2.2776e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35 | 0.35 | 0.35 | 0.0 | 81.58 Neigh | 0.029173 | 0.029173 | 0.029173 | 0.0 | 6.80 Comm | 0.013077 | 0.013077 | 0.013077 | 0.0 | 3.05 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.09 Other | | 0.03629 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241313 -410.1663 -410.1663 203.39321 -244.10484 26.794557 827.48992 -410.1663 0 1241400 -410.16961 -410.16961 -1.3643015 1.6568238 -13.029186 7.2794581 -410.16961 0 1241500 -410.16963 -410.16963 1.0026946 1.9103157 1.7011905 -0.60342249 -410.16963 0 1241600 -410.16963 -410.16963 1.1283689 2.6899251 1.8647382 -1.1695566 -410.16963 0 1241700 -410.16963 -410.16963 0.14407083 -0.095753326 0.33033657 0.19762924 -410.16963 0 1241800 -410.16963 -410.16963 0.045690363 -0.016676971 0.070102266 0.083645793 -410.16963 0 1241900 -410.16963 -410.16963 0.084887765 0.0050927482 0.20485682 0.044713728 -410.16963 0 1242000 -410.16963 -410.16963 0.0013696577 -0.0018828678 0.0026190625 0.0033727784 -410.16963 0 1242100 -410.16963 -410.16963 2.1616735e-05 3.4683696e-05 3.2807563e-05 -2.6410545e-06 -410.16963 0 1242200 -410.16963 -410.16963 1.2333809e-08 -2.5446486e-09 1.5427828e-08 2.4118247e-08 -410.16963 0 1242224 -410.16963 -410.16963 -1.2984701e-08 -3.3959313e-08 -3.9796853e-09 -1.0151048e-09 -410.16963 0 Loop time of 1.01841 on 1 procs for 911 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.166302817 -410.169628313 -410.169628313 Force two-norm initial, final = 0.778267 2.99945e-11 Force max component initial, final = 0.70818 2.9075e-11 Final line search alpha, max atom move = 1 2.9075e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86202 | 0.86202 | 0.86202 | 0.0 | 84.64 Neigh | 0.034956 | 0.034956 | 0.034956 | 0.0 | 3.43 Comm | 0.029426 | 0.029426 | 0.029426 | 0.0 | 2.89 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 0.10 Other | | 0.09081 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1242224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242224 -410.09141 -410.09141 226.64903 -257.46968 42.83384 894.58293 -410.09141 0 1242300 -410.09515 -410.09515 2.7626275 2.6837666 -7.3218563 12.925972 -410.09515 0 1242400 -410.09518 -410.09518 -2.295326 -1.1255368 -6.3699679 0.60952664 -410.09518 0 1242500 -410.09518 -410.09518 2.3289705 2.598256 1.1090015 3.279654 -410.09518 0 1242600 -410.09518 -410.09518 0.016690673 -0.23773674 0.29751712 -0.0097083668 -410.09518 0 1242700 -410.09518 -410.09518 -0.016187754 0.0074362775 0.022253352 -0.078252892 -410.09518 0 1242800 -410.09518 -410.09518 -0.00027913307 0.00078638698 -0.00052686637 -0.0010969198 -410.09518 0 1242900 -410.09518 -410.09518 -1.0084524e-06 -9.4247941e-07 -8.5601044e-07 -1.2268672e-06 -410.09518 0 1243000 -410.09518 -410.09518 -8.9097752e-09 -7.5648767e-10 -4.670481e-09 -2.1302357e-08 -410.09518 0 1243042 -410.09518 -410.09518 -2.3919888e-09 -2.0778082e-09 4.0823782e-09 -9.1805364e-09 -410.09518 0 Loop time of 0.956414 on 1 procs for 818 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.091412902 -410.095178696 -410.095178696 Force two-norm initial, final = 0.839698 1.13246e-11 Force max component initial, final = 0.76572 7.8565e-12 Final line search alpha, max atom move = 1 7.8565e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79795 | 0.79795 | 0.79795 | 0.0 | 83.43 Neigh | 0.044967 | 0.044967 | 0.044967 | 0.0 | 4.70 Comm | 0.028092 | 0.028092 | 0.028092 | 0.0 | 2.94 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.10 Other | | 0.08434 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 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 : 1243042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243042 -410.13899 -410.13899 -192.38211 -41.414081 14.374772 -550.10701 -410.13899 0 1243100 -410.14037 -410.14037 -16.564911 -4.9986972 1.3983365 -46.094371 -410.14037 0 1243200 -410.1404 -410.1404 2.3120362 3.9178178 -0.34482434 3.3631151 -410.1404 0 1243300 -410.1404 -410.1404 1.4520278 3.2535125 -1.4052266 2.5077973 -410.1404 0 1243400 -410.1404 -410.1404 -0.61338687 -1.817287 -0.15175441 0.12888086 -410.1404 0 1243500 -410.1404 -410.1404 0.0026308416 0.0068139641 0.025500358 -0.024421797 -410.1404 0 1243600 -410.1404 -410.1404 -0.00026308653 -0.00087925611 -6.8402935e-06 9.6836801e-05 -410.1404 0 1243700 -410.1404 -410.1404 -5.8847622e-06 0.00017951285 -2.0540748e-05 -0.00017662639 -410.1404 0 1243800 -410.1404 -410.1404 -3.3774201e-08 -3.9795826e-07 -5.8951878e-07 8.8615445e-07 -410.1404 0 1243821 -410.1404 -410.1404 -3.6884665e-08 -4.6605733e-08 -3.4493434e-08 -2.9554828e-08 -410.1404 0 Loop time of 0.867469 on 1 procs for 779 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.138993694 -410.140404041 -410.140404041 Force two-norm initial, final = 0.495726 7.80619e-11 Force max component initial, final = 0.470951 3.98922e-11 Final line search alpha, max atom move = 1 3.98922e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72293 | 0.72293 | 0.72293 | 0.0 | 83.34 Neigh | 0.042983 | 0.042983 | 0.042983 | 0.0 | 4.96 Comm | 0.025598 | 0.025598 | 0.025598 | 0.0 | 2.95 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.09 Other | | 0.07502 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 84 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243821 -410.06615 -410.06615 228.57321 -246.98045 74.534971 858.1651 -410.06615 0 1243900 -410.06951 -410.06951 7.1071473 -6.1434917 8.1390798 19.325854 -410.06951 0 1244000 -410.06955 -410.06955 2.8689976 4.6458049 5.4525171 -1.4913292 -410.06955 0 1244100 -410.06955 -410.06955 -0.11465951 -0.036624458 -0.037302903 -0.27005117 -410.06955 0 1244200 -410.06955 -410.06955 0.052002189 0.376836 -0.18105477 -0.03977466 -410.06955 0 1244300 -410.06955 -410.06955 0.001414399 0.0021358888 0.0010086959 0.0010986124 -410.06955 0 1244400 -410.06955 -410.06955 6.5604138e-05 5.8121626e-05 6.3593643e-05 7.5097143e-05 -410.06955 0 1244420 -410.06955 -410.06955 -6.0555844e-05 -9.294514e-05 -8.6586117e-05 -2.1362753e-06 -410.06955 0 Loop time of 0.670148 on 1 procs for 599 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.066152097 -410.069550148 -410.069550148 Force two-norm initial, final = 0.806373 1.08898e-07 Force max component initial, final = 0.734565 7.95913e-08 Final line search alpha, max atom move = 1 7.95913e-08 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55563 | 0.55563 | 0.55563 | 0.0 | 82.91 Neigh | 0.03608 | 0.03608 | 0.03608 | 0.0 | 5.38 Comm | 0.019738 | 0.019738 | 0.019738 | 0.0 | 2.95 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.10 Other | | 0.05788 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244420 -409.99994 -409.99994 241.14337 -196.70697 77.273612 842.86346 -409.99994 0 1244500 -410.00302 -410.00302 10.751875 -7.8012248 18.379015 21.677835 -410.00302 0 1244600 -410.00306 -410.00306 0.41615879 -1.1148165 -1.155562 3.5188549 -410.00306 0 1244700 -410.00306 -410.00306 0.14224099 0.045053192 0.028322658 0.35334713 -410.00306 0 1244800 -410.00306 -410.00306 -0.53612689 -0.49037367 -0.60524782 -0.51275918 -410.00306 0 1244900 -410.00306 -410.00306 -6.3837839e-05 0.0011668977 -0.00067619126 -0.00068221993 -410.00306 0 1245000 -410.00306 -410.00306 1.0403992e-06 -3.1605529e-06 -4.6697005e-07 6.7487206e-06 -410.00306 0 1245064 -410.00306 -410.00306 -6.9173701e-08 6.0683903e-08 4.4795124e-08 -3.1300013e-07 -410.00306 0 Loop time of 0.736282 on 1 procs for 644 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.999935618 -410.003064231 -410.003064231 Force two-norm initial, final = 0.780664 5.41576e-10 Force max component initial, final = 0.721601 2.6793e-10 Final line search alpha, max atom move = 1 2.6793e-10 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62165 | 0.62165 | 0.62165 | 0.0 | 84.43 Neigh | 0.026855 | 0.026855 | 0.026855 | 0.0 | 3.65 Comm | 0.021477 | 0.021477 | 0.021477 | 0.0 | 2.92 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.09 Other | | 0.06548 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245064 -409.94234 -409.94234 243.27287 -123.0687 73.674749 779.21255 -409.94234 0 1245100 -409.94478 -409.94478 9.7418868 10.024497 16.1093 3.0918629 -409.94478 0 1245200 -409.94491 -409.94491 -8.8757511 -22.422882 6.1602098 -10.364582 -409.94491 0 1245300 -409.94492 -409.94492 -1.4466824 -1.2972874 -2.385085 -0.65767476 -409.94492 0 1245400 -409.94492 -409.94492 -0.82166517 -0.43870188 -1.5753637 -0.45092995 -409.94492 0 1245500 -409.94492 -409.94492 -0.11612844 -0.10739629 -0.095119704 -0.14586932 -409.94492 0 1245600 -409.94492 -409.94492 -0.00080364582 -0.00030353066 -5.1053688e-05 -0.0020563531 -409.94492 0 1245700 -409.94492 -409.94492 0.00059709229 0.00070667565 0.00081790602 0.00026669519 -409.94492 0 1245800 -409.94492 -409.94492 -3.4413604e-07 -4.8024147e-06 5.0284603e-06 -1.2584537e-06 -409.94492 0 1245900 -409.94492 -409.94492 1.1440482e-07 8.1325824e-08 1.8709122e-07 7.4797419e-08 -409.94492 0 1245954 -409.94492 -409.94492 -8.8487953e-09 -9.1648195e-09 -1.2000259e-08 -5.3813071e-09 -409.94492 0 Loop time of 1.00198 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 = -409.942344289 -409.944915856 -409.944915856 Force two-norm initial, final = 0.710789 1.91478e-11 Force max component initial, final = 0.667242 1.02779e-11 Final line search alpha, max atom move = 1 1.02779e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83932 | 0.83932 | 0.83932 | 0.0 | 83.77 Neigh | 0.044369 | 0.044369 | 0.044369 | 0.0 | 4.43 Comm | 0.029137 | 0.029137 | 0.029137 | 0.0 | 2.91 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.10 Other | | 0.08793 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4225 ave 4225 max 4225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1245954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245954 -409.8956 -409.8956 226.72918 -54.098971 64.020837 670.26567 -409.8956 0 1246000 -409.89739 -409.89739 -1.1790354 -11.621278 8.6244548 -0.5402833 -409.89739 0 1246100 -409.89745 -409.89745 -0.0056722576 0.53313598 -0.23356674 -0.31658601 -409.89745 0 1246200 -409.89745 -409.89745 0.054172235 -0.076250267 0.21646226 0.022304709 -409.89745 0 1246300 -409.89745 -409.89745 8.5534053e-05 0.00046828617 -0.00047910471 0.0002674207 -409.89745 0 1246400 -409.89745 -409.89745 -1.378069e-08 8.3937276e-07 -9.0184708e-07 2.1132247e-08 -409.89745 0 1246428 -409.89745 -409.89745 2.2435312e-07 5.2158217e-07 9.4701532e-08 5.6775655e-08 -409.89745 0 Loop time of 0.547846 on 1 procs for 474 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.895596354 -409.897448196 -409.897448196 Force two-norm initial, final = 0.605157 4.65696e-10 Force max component initial, final = 0.57407 4.46841e-10 Final line search alpha, max atom move = 1 4.46841e-10 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4606 | 0.4606 | 0.4606 | 0.0 | 84.07 Neigh | 0.021824 | 0.021824 | 0.021824 | 0.0 | 3.98 Comm | 0.01608 | 0.01608 | 0.01608 | 0.0 | 2.94 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.09 Other | | 0.04872 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1246428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246428 -409.8605 -409.8605 184.27266 -22.255006 47.418563 527.65442 -409.8605 0 1246500 -409.8616 -409.8616 1.4593245 0.33531317 -1.3461979 5.3888583 -409.8616 0 1246600 -409.86161 -409.86161 -0.28114745 -0.47388363 -0.72886834 0.35930963 -409.86161 0 1246700 -409.86162 -409.86162 -0.46888675 0.39688904 -1.1846428 -0.61890649 -409.86162 0 1246800 -409.86162 -409.86162 -0.11940378 -0.09313979 -0.048259372 -0.21681218 -409.86162 0 1246900 -409.86162 -409.86162 -0.016504472 -0.15240726 0.083762387 0.019131456 -409.86162 0 1247000 -409.86162 -409.86162 -7.7743159e-05 -0.00015156096 6.3646619e-05 -0.00014531513 -409.86162 0 1247100 -409.86162 -409.86162 -6.6108601e-08 2.8533808e-07 4.2755732e-08 -5.2641962e-07 -409.86162 0 1247200 -409.86162 -409.86162 5.0164543e-08 6.0359601e-08 4.7294485e-08 4.2839542e-08 -409.86162 0 1247209 -409.86162 -409.86162 -1.0241546e-09 -1.2343453e-09 -2.9256702e-09 1.0875516e-09 -409.86162 0 Loop time of 0.889506 on 1 procs for 781 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.860499662 -409.861615102 -409.861615102 Force two-norm initial, final = 0.473984 5.31737e-12 Force max component initial, final = 0.452015 2.5067e-12 Final line search alpha, max atom move = 1 2.5067e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75126 | 0.75126 | 0.75126 | 0.0 | 84.46 Neigh | 0.032285 | 0.032285 | 0.032285 | 0.0 | 3.63 Comm | 0.025965 | 0.025965 | 0.025965 | 0.0 | 2.92 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.09 Other | | 0.07901 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1247209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247209 -409.83728 -409.83728 125.44327 -21.817916 28.555163 369.59256 -409.83728 0 1247300 -409.83778 -409.83778 -2.1105534 -3.0192594 0.17656958 -3.4889703 -409.83778 0 1247400 -409.83779 -409.83779 1.1600271 1.406733 2.174685 -0.10133655 -409.83779 0 1247500 -409.83779 -409.83779 0.14951178 0.12393323 0.12999355 0.19460854 -409.83779 0 1247600 -409.83779 -409.83779 0.0032601273 0.0065343739 0.0061942972 -0.0029482894 -409.83779 0 1247700 -409.83779 -409.83779 5.0086965e-06 8.5889261e-05 9.3971983e-05 -0.00016483515 -409.83779 0 1247794 -409.83779 -409.83779 5.8189556e-08 6.62328e-07 4.8388649e-07 -9.7164582e-07 -409.83779 0 Loop time of 0.690416 on 1 procs for 585 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.837275223 -409.837790623 -409.837790623 Force two-norm initial, final = 0.330441 1.31707e-09 Force max component initial, final = 0.316662 8.32463e-10 Final line search alpha, max atom move = 1 8.32463e-10 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57784 | 0.57784 | 0.57784 | 0.0 | 83.69 Neigh | 0.029719 | 0.029719 | 0.029719 | 0.0 | 4.30 Comm | 0.020225 | 0.020225 | 0.020225 | 0.0 | 2.93 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.10 Other | | 0.06187 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247794 -409.82634 -409.82634 73.127539 -7.4069923 14.347863 212.44175 -409.82634 0 1247800 -409.82644 -409.82644 8.6128985 24.205284 2.3079826 -0.6745709 -409.82644 0 1247900 -409.82649 -409.82649 0.53052546 0.07564536 0.66543296 0.85049804 -409.82649 0 1248000 -409.82649 -409.82649 0.63835116 1.1518543 0.11938243 0.64381677 -409.82649 0 1248100 -409.82649 -409.82649 0.0072713628 0.00068358482 0.004428479 0.016702025 -409.82649 0 1248200 -409.82649 -409.82649 -0.0027844603 -0.0069588054 0.0014377094 -0.0028322848 -409.82649 0 1248300 -409.82649 -409.82649 -1.5046191e-11 4.837046e-09 -2.684713e-08 2.1964946e-08 -409.82649 0 1248311 -409.82649 -409.82649 3.3908789e-10 -1.4745661e-08 -2.829499e-09 1.8592424e-08 -409.82649 0 Loop time of 0.569624 on 1 procs for 517 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.826344471 -409.826490446 -409.826490446 Force two-norm initial, final = 0.187835 2.94676e-11 Force max component initial, final = 0.182037 1.59311e-11 Final line search alpha, max atom move = 1 1.59311e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48823 | 0.48823 | 0.48823 | 0.0 | 85.71 Neigh | 0.013545 | 0.013545 | 0.013545 | 0.0 | 2.38 Comm | 0.016241 | 0.016241 | 0.016241 | 0.0 | 2.85 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.10 Other | | 0.05092 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248311 -409.82808 -409.82808 31.944243 32.747127 4.1510422 58.934561 -409.82808 0 1248400 -409.82809 -409.82809 -0.03492573 -0.08878888 0.045486894 -0.061475204 -409.82809 0 1248500 -409.82809 -409.82809 -0.07343228 -0.064389618 -0.012960482 -0.14294674 -409.82809 0 1248600 -409.82809 -409.82809 -0.027827809 -0.022977447 -0.032185535 -0.028320446 -409.82809 0 1248700 -409.82809 -409.82809 0.029315127 0.026902338 0.0095312182 0.051511825 -409.82809 0 1248702 -409.82809 -409.82809 -0.010625354 -0.01208486 -0.014833191 -0.0049580108 -409.82809 0 Loop time of 0.43576 on 1 procs for 391 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.828078685 -409.828092496 -409.828092496 Force two-norm initial, final = 0.0594547 1.71267e-05 Force max component initial, final = 0.0505031 1.27116e-05 Final line search alpha, max atom move = 1 1.27116e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37785 | 0.37785 | 0.37785 | 0.0 | 86.71 Neigh | 0.0057597 | 0.0057597 | 0.0057597 | 0.0 | 1.32 Comm | 0.012185 | 0.012185 | 0.012185 | 0.0 | 2.80 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.10 Other | | 0.03945 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248702 -409.84208 -409.84208 -17.377772 57.793077 -7.0852179 -102.84118 -409.84208 0 1248800 -409.8422 -409.8422 -0.24382406 0.92266425 -2.8661682 1.2120318 -409.8422 0 1248900 -409.8422 -409.8422 0.29511281 -1.2841051 0.78315839 1.3862851 -409.8422 0 1249000 -409.8422 -409.8422 -0.2150185 0.071826045 -0.34854046 -0.36834108 -409.8422 0 1249100 -409.8422 -409.8422 -0.0011953713 -0.0035607987 -0.029660012 0.029634697 -409.8422 0 1249200 -409.8422 -409.8422 -0.0056134385 -0.0055931135 -0.0054576088 -0.0057895934 -409.8422 0 1249300 -409.8422 -409.8422 -0.00036188941 -0.0004586763 -0.00022630659 -0.00040068534 -409.8422 0 1249400 -409.8422 -409.8422 -4.1089689e-07 -2.6044265e-07 3.8924854e-07 -1.3614966e-06 -409.8422 0 1249500 -409.8422 -409.8422 6.0700572e-08 6.8856604e-08 8.5857135e-08 2.7387978e-08 -409.8422 0 1249528 -409.8422 -409.8422 3.0354359e-08 2.961966e-08 5.6785989e-08 4.6574287e-09 -409.8422 0 Loop time of 0.927032 on 1 procs for 826 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.842084683 -409.84219915 -409.84219915 Force two-norm initial, final = 0.112127 5.58162e-11 Force max component initial, final = 0.0881303 4.86625e-11 Final line search alpha, max atom move = 1 4.86625e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80212 | 0.80212 | 0.80212 | 0.0 | 86.53 Neigh | 0.014271 | 0.014271 | 0.014271 | 0.0 | 1.54 Comm | 0.025684 | 0.025684 | 0.025684 | 0.0 | 2.77 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.09 Other | | 0.08395 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 1249528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249528 -409.86749 -409.86749 -85.931175 46.039101 -23.37858 -280.45405 -409.86749 0 1249600 -409.86797 -409.86797 3.0008218 5.7308781 0.60157745 2.6700099 -409.86797 0 1249700 -409.86797 -409.86797 -0.90261276 -0.3027855 0.8420297 -3.2470825 -409.86797 0 1249800 -409.86797 -409.86797 -0.2941475 0.17597486 -0.14433868 -0.91407866 -409.86797 0 1249900 -409.86797 -409.86797 -0.0073762091 0.12460752 -0.078210366 -0.06852578 -409.86797 0 1250000 -409.86797 -409.86797 -0.0046157514 0.0021065469 -0.01149071 -0.0044630909 -409.86797 0 1250100 -409.86797 -409.86797 -2.1688927e-05 8.0480828e-08 -9.7031941e-06 -5.5444067e-05 -409.86797 0 1250200 -409.86797 -409.86797 -4.486115e-07 -4.74866e-07 4.6241257e-07 -1.3333811e-06 -409.86797 0 1250300 -409.86797 -409.86797 -1.0781263e-07 -8.4299839e-08 -1.1546074e-07 -1.2367731e-07 -409.86797 0 1250393 -409.86797 -409.86797 -4.6363307e-09 -9.4850508e-09 -4.1943541e-09 -2.2958701e-10 -409.86797 0 Loop time of 0.932022 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 = -409.867491835 -409.867972686 -409.867972686 Force two-norm initial, final = 0.261111 1.00086e-11 Force max component initial, final = 0.240331 8.12712e-12 Final line search alpha, max atom move = 1 8.12712e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80248 | 0.80248 | 0.80248 | 0.0 | 86.10 Neigh | 0.019646 | 0.019646 | 0.019646 | 0.0 | 2.11 Comm | 0.026486 | 0.026486 | 0.026486 | 0.0 | 2.84 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.10 Other | | 0.0823 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 1250393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250393 -409.9039 -409.9039 -156.11242 34.7712 -41.901915 -461.20655 -409.9039 0 1250400 -409.90472 -409.90472 -14.556177 -22.042301 -27.85734 6.231112 -409.90472 0 1250500 -409.90501 -409.90501 -2.7286973 14.562682 -11.835007 -10.913767 -409.90501 0 1250600 -409.90501 -409.90501 0.92479908 1.3090281 1.6013466 -0.13597739 -409.90501 0 1250700 -409.90501 -409.90501 0.20993147 0.33772648 0.4189125 -0.12684458 -409.90501 0 1250800 -409.90501 -409.90501 0.29843548 0.34417599 -0.091589047 0.64271949 -409.90501 0 1250900 -409.90501 -409.90501 0.17214752 0.32883259 0.11803346 0.069576498 -409.90501 0 1251000 -409.90501 -409.90501 0.079045682 0.096410525 0.061037535 0.079688986 -409.90501 0 1251100 -409.90501 -409.90501 -0.0012557114 -0.0047290963 -0.0064330996 0.0073950616 -409.90501 0 1251200 -409.90501 -409.90501 0.00020468192 0.0002824653 0.00027456029 5.7020157e-05 -409.90501 0 1251300 -409.90501 -409.90501 5.6821573e-07 1.0840847e-06 3.192106e-07 3.0135189e-07 -409.90501 0 1251331 -409.90501 -409.90501 -5.9638474e-07 -5.4396424e-07 -6.2680891e-07 -6.1838106e-07 -409.90501 0 Loop time of 1.05382 on 1 procs for 938 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.903904861 -409.905012077 -409.905012077 Force two-norm initial, final = 0.419979 1.03098e-09 Force max component initial, final = 0.395191 5.37008e-10 Final line search alpha, max atom move = 1 5.37008e-10 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89881 | 0.89881 | 0.89881 | 0.0 | 85.29 Neigh | 0.030897 | 0.030897 | 0.030897 | 0.0 | 2.93 Comm | 0.02994 | 0.02994 | 0.02994 | 0.0 | 2.84 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.10 Other | | 0.09297 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 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 : 1251331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251331 -409.95137 -409.95137 -204.69126 61.792326 -55.189078 -620.67702 -409.95137 0 1251400 -409.95319 -409.95319 3.9093963 6.7600511 9.2901607 -4.3220228 -409.95319 0 1251500 -409.95322 -409.95322 8.5615667 14.313909 5.2562461 6.1145446 -409.95322 0 1251600 -409.95323 -409.95323 4.7345738 0.6086131 4.8151219 8.7799864 -409.95323 0 1251700 -409.95324 -409.95324 2.4645709 2.3897287 -0.15306444 5.1570484 -409.95324 0 1251800 -409.95324 -409.95324 1.4255343 0.20588541 4.2129781 -0.14226072 -409.95324 0 1251900 -409.95324 -409.95324 0.98419111 -0.13118163 0.54001843 2.5437365 -409.95324 0 1252000 -409.95324 -409.95324 0.38182979 0.85556175 -0.17767721 0.46760483 -409.95324 0 1252100 -409.95324 -409.95324 0.0095057365 0.0088794742 0.0017776891 0.017860046 -409.95324 0 1252200 -409.95324 -409.95324 -0.0018831086 -0.0018518797 -0.0020270666 -0.0017703796 -409.95324 0 1252203 -409.95324 -409.95324 -0.0012684459 0.00067734667 -0.0022129122 -0.002269772 -409.95324 0 Loop time of 0.983893 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 = -409.951369128 -409.953244453 -409.953244453 Force two-norm initial, final = 0.562985 2.87265e-06 Force max component initial, final = 0.531757 1.94474e-06 Final line search alpha, max atom move = 1 1.94474e-06 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82365 | 0.82365 | 0.82365 | 0.0 | 83.71 Neigh | 0.047405 | 0.047405 | 0.047405 | 0.0 | 4.82 Comm | 0.028485 | 0.028485 | 0.028485 | 0.0 | 2.90 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.09 Other | | 0.08328 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252203 -410.00924 -410.00924 -228.01895 116.89205 -61.254097 -739.6948 -410.00924 0 1252300 -410.01184 -410.01184 0.11901727 2.3948905 -2.3280313 0.29019267 -410.01184 0 1252400 -410.01185 -410.01185 -1.9984661 -1.5234621 -2.3427587 -2.1291776 -410.01185 0 1252500 -410.01185 -410.01185 -0.069866044 -0.13136744 -0.10807242 0.029841726 -410.01185 0 1252600 -410.01185 -410.01185 0.098074333 0.09626256 0.14149791 0.056462529 -410.01185 0 1252632 -410.01185 -410.01185 0.012475173 -0.044604904 0.029956573 0.05207385 -410.01185 0 Loop time of 0.529464 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 = -410.009238467 -410.011847904 -410.011847904 Force two-norm initial, final = 0.673732 6.43034e-05 Force max component initial, final = 0.633602 4.46102e-05 Final line search alpha, max atom move = 1 4.46102e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43134 | 0.43134 | 0.43134 | 0.0 | 81.47 Neigh | 0.036191 | 0.036191 | 0.036191 | 0.0 | 6.84 Comm | 0.015961 | 0.015961 | 0.015961 | 0.0 | 3.01 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.11 Other | | 0.04534 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1252632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252632 -410.07532 -410.07532 -234.8524 168.63569 -62.983488 -810.2094 -410.07532 0 1252700 -410.07843 -410.07843 -1.4370048 -7.585653 2.0534633 1.2211752 -410.07843 0 1252800 -410.07847 -410.07847 -2.8722583 -3.5152939 -1.8691313 -3.2323496 -410.07847 0 1252900 -410.07847 -410.07847 0.040712942 0.42794178 0.46676823 -0.77257119 -410.07847 0 1253000 -410.07847 -410.07847 -0.033878288 -0.066454301 -0.053988674 0.018808111 -410.07847 0 1253100 -410.07847 -410.07847 -0.016239918 0.01857035 -0.0043175503 -0.062972552 -410.07847 0 1253200 -410.07847 -410.07847 -0.00038160126 0.0002745804 0.0012544246 -0.0026738087 -410.07847 0 1253232 -410.07847 -410.07847 -0.0005415412 -0.00082784766 -0.0026239287 0.0018271528 -410.07847 0 Loop time of 0.684511 on 1 procs for 600 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.075321419 -410.078474979 -410.078474979 Force two-norm initial, final = 0.743579 3.47532e-06 Force max component initial, final = 0.693856 2.24667e-06 Final line search alpha, max atom move = 1 2.24667e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57977 | 0.57977 | 0.57977 | 0.0 | 84.70 Neigh | 0.023971 | 0.023971 | 0.023971 | 0.0 | 3.50 Comm | 0.0195 | 0.0195 | 0.0195 | 0.0 | 2.85 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.10 Other | | 0.06049 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 1253232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253232 -410.14573 -410.14573 -229.77031 203.47277 -60.962259 -831.82145 -410.14573 0 1253300 -410.14906 -410.14906 -2.7655724 -12.372269 5.9154436 -1.8398918 -410.14906 0 1253400 -410.14911 -410.14911 0.18262478 1.5286154 -2.0592226 1.0784815 -410.14911 0 1253500 -410.14911 -410.14911 -0.13040334 -1.3002399 -0.21801005 1.1270399 -410.14911 0 1253600 -410.14911 -410.14911 0.0080281379 -0.023496443 -0.016086678 0.063667535 -410.14911 0 1253700 -410.14911 -410.14911 0.02235411 0.022228919 0.019048123 0.025785288 -410.14911 0 1253800 -410.14911 -410.14911 0.00028385427 0.00013335209 0.00020347009 0.00051474062 -410.14911 0 1253900 -410.14911 -410.14911 6.5937883e-06 -2.8854917e-05 1.992331e-05 2.8712972e-05 -410.14911 0 1254000 -410.14911 -410.14911 -9.3479849e-08 -1.0521392e-07 -9.1627612e-08 -8.3598021e-08 -410.14911 0 1254060 -410.14911 -410.14911 1.6280959e-08 2.1880782e-08 1.8158829e-08 8.8032678e-09 -410.14911 0 Loop time of 0.921474 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 = -410.145732452 -410.149112987 -410.149112987 Force two-norm initial, final = 0.76898 2.78497e-11 Force max component initial, final = 0.712212 1.87266e-11 Final line search alpha, max atom move = 1 1.87266e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77736 | 0.77736 | 0.77736 | 0.0 | 84.36 Neigh | 0.037041 | 0.037041 | 0.037041 | 0.0 | 4.02 Comm | 0.026377 | 0.026377 | 0.026377 | 0.0 | 2.86 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.09 Other | | 0.07966 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 73 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 : 1254060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254060 -410.21512 -410.21512 -212.67315 219.75015 -54.775394 -802.99421 -410.21512 0 1254100 -410.21814 -410.21814 -5.3835528 44.298034 -64.843818 4.3951248 -410.21814 0 1254200 -410.21831 -410.21831 -1.9202096 -6.0469311 -1.9127455 2.1990476 -410.21831 0 1254300 -410.21831 -410.21831 -1.0719724 -0.046048844 -2.1219861 -1.0478822 -410.21831 0 1254400 -410.21831 -410.21831 -0.51615538 -0.42016681 -1.3720967 0.24379737 -410.21831 0 1254500 -410.21831 -410.21831 0.26084528 0.12045838 0.33702058 0.32505688 -410.21831 0 1254600 -410.21831 -410.21831 0.0043647909 -0.0014372584 0.012807046 0.0017245849 -410.21831 0 1254700 -410.21831 -410.21831 0.026141147 0.036101185 0.023596396 0.01872586 -410.21831 0 1254800 -410.21831 -410.21831 1.6194143e-05 7.4386374e-06 1.8803683e-05 2.2340107e-05 -410.21831 0 1254811 -410.21831 -410.21831 6.6844541e-06 -0.00056200133 0.00055525784 2.6796855e-05 -410.21831 0 Loop time of 0.867457 on 1 procs for 751 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.215122858 -410.218307734 -410.218307734 Force two-norm initial, final = 0.746768 7.29457e-07 Force max component initial, final = 0.68739 4.80884e-07 Final line search alpha, max atom move = 1 4.80884e-07 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7344 | 0.7344 | 0.7344 | 0.0 | 84.66 Neigh | 0.031823 | 0.031823 | 0.031823 | 0.0 | 3.67 Comm | 0.024577 | 0.024577 | 0.024577 | 0.0 | 2.83 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.10 Other | | 0.07565 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 1254811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254811 -410.27701 -410.27701 -183.16209 210.71072 -46.06382 -714.13316 -410.27701 0 1254900 -410.27947 -410.27947 -5.945988 19.023889 -25.32355 -11.538303 -410.27947 0 1255000 -410.27952 -410.27952 -0.68426215 -4.6954013 -1.221138 3.8637528 -410.27952 0 1255100 -410.27952 -410.27952 -0.76128549 -2.9177341 -1.252785 1.8866626 -410.27952 0 1255200 -410.27953 -410.27953 0.40451075 0.17253317 0.60343442 0.43756467 -410.27953 0 1255300 -410.27953 -410.27953 -0.002393439 -0.0044108257 -0.0029076667 0.00013817533 -410.27953 0 1255400 -410.27953 -410.27953 1.6499169e-05 -0.00043539516 0.00037241911 0.00011247355 -410.27953 0 1255500 -410.27953 -410.27953 -3.3369133e-07 -1.4108748e-06 -2.1685479e-07 6.266556e-07 -410.27953 0 1255600 -410.27953 -410.27953 -3.6282461e-08 -1.2956499e-07 -4.8289976e-08 6.9007578e-08 -410.27953 0 1255628 -410.27953 -410.27953 -2.927036e-09 -5.828446e-09 5.9128083e-09 -8.8654703e-09 -410.27953 0 Loop time of 1.00342 on 1 procs for 817 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.277013329 -410.279525107 -410.279525107 Force two-norm initial, final = 0.666725 1.15139e-11 Force max component initial, final = 0.611209 7.5893e-12 Final line search alpha, max atom move = 1 7.5893e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82339 | 0.82339 | 0.82339 | 0.0 | 82.06 Neigh | 0.063912 | 0.063912 | 0.063912 | 0.0 | 6.37 Comm | 0.029665 | 0.029665 | 0.029665 | 0.0 | 2.96 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.09 Other | | 0.08536 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1255628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255628 -410.32433 -410.32433 -138.8549 171.39008 -37.279419 -550.67535 -410.32433 0 1255700 -410.32578 -410.32578 -5.3587984 -2.4508047 -6.1786831 -7.4469075 -410.32578 0 1255800 -410.3258 -410.3258 -1.1086148 -0.67365885 -1.007617 -1.6445686 -410.3258 0 1255900 -410.3258 -410.3258 -1.8013214 0.21239018 -3.5147797 -2.1015745 -410.3258 0 1256000 -410.3258 -410.3258 -0.08163453 0.01852193 -0.3637728 0.10034728 -410.3258 0 1256100 -410.3258 -410.3258 0.0058667429 0.011283876 -0.01927167 0.025588023 -410.3258 0 1256170 -410.3258 -410.3258 -0.00021173492 -0.0011583467 -9.8223932e-05 0.00062136586 -410.3258 0 Loop time of 0.615872 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 = -410.324329623 -410.325799462 -410.325799462 Force two-norm initial, final = 0.515499 1.50864e-06 Force max component initial, final = 0.471236 9.90921e-07 Final line search alpha, max atom move = 1 9.90921e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52135 | 0.52135 | 0.52135 | 0.0 | 84.65 Neigh | 0.023094 | 0.023094 | 0.023094 | 0.0 | 3.75 Comm | 0.0175 | 0.0175 | 0.0175 | 0.0 | 2.84 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.10 Other | | 0.05323 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1256170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256170 -410.35054 -410.35054 -78.737268 103.27546 -29.46908 -310.01818 -410.35054 0 1256200 -410.35097 -410.35097 -7.635316 -7.527041 -18.407812 3.0289054 -410.35097 0 1256300 -410.351 -410.351 3.6977694 5.6767059 2.677002 2.7396005 -410.351 0 1256400 -410.351 -410.351 0.51755714 0.6333602 0.20446853 0.71484271 -410.351 0 1256500 -410.351 -410.351 -2.89523e-05 0.0078267973 0.014279022 -0.022192676 -410.351 0 1256600 -410.351 -410.351 -0.0031435045 -0.0033630427 -0.0034705077 -0.0025969632 -410.351 0 1256700 -410.351 -410.351 8.4701508e-06 8.2565576e-06 8.9801975e-06 8.1736971e-06 -410.351 0 1256800 -410.351 -410.351 2.9791247e-09 9.6626801e-09 -1.167342e-08 1.0948114e-08 -410.351 0 1256887 -410.351 -410.351 -6.811016e-09 -6.2986808e-09 -8.3911969e-09 -5.7431705e-09 -410.351 0 Loop time of 0.777985 on 1 procs for 717 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 = -410.350544754 -410.35100456 -410.35100456 Force two-norm initial, final = 0.29192 1.34406e-11 Force max component initial, final = 0.265264 7.1796e-12 Final line search alpha, max atom move = 1 7.1796e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67104 | 0.67104 | 0.67104 | 0.0 | 86.25 Neigh | 0.016883 | 0.016883 | 0.016883 | 0.0 | 2.17 Comm | 0.021776 | 0.021776 | 0.021776 | 0.0 | 2.80 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.10 Other | | 0.06742 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 169.293 Neighbor list builds = 33 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256887 -410.35146 -410.35146 -5.8236001 16.873493 -20.308677 -14.035616 -410.35146 0 1256900 -410.35149 -410.35149 -12.916522 -15.09227 2.5894175 -26.246713 -410.35149 0 1257000 -410.3515 -410.3515 -3.137777 -4.3195669 -2.0075076 -3.0862565 -410.3515 0 1257100 -410.3515 -410.3515 -1.7957239 -1.6154071 -1.5119002 -2.2598644 -410.3515 0 1257200 -410.3515 -410.3515 -0.52617003 -0.36854152 -0.3904126 -0.81955597 -410.3515 0 1257300 -410.3515 -410.3515 -0.57506886 -0.91305888 0.09654293 -0.90869062 -410.3515 0 1257400 -410.3515 -410.3515 -0.13344104 0.067166709 -0.41838969 -0.049100152 -410.3515 0 1257500 -410.3515 -410.3515 -0.0035328526 -0.0018474841 -0.0036955262 -0.0050555475 -410.3515 0 1257600 -410.3515 -410.3515 -2.4703037e-07 -4.212871e-06 4.3012137e-06 -8.2943387e-07 -410.3515 0 1257700 -410.3515 -410.3515 -2.9013615e-09 7.272368e-11 -1.0442275e-08 1.6654672e-09 -410.3515 0 1257758 -410.3515 -410.3515 -3.8021081e-09 1.7562035e-09 4.615695e-09 -1.7778223e-08 -410.3515 0 Loop time of 0.916505 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 = -410.351463195 -410.351502765 -410.351502765 Force two-norm initial, final = 0.0356898 1.64888e-11 Force max component initial, final = 0.0173758 1.52108e-11 Final line search alpha, max atom move = 1 1.52108e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80287 | 0.80287 | 0.80287 | 0.0 | 87.60 Neigh | 0.0080054 | 0.0080054 | 0.0080054 | 0.0 | 0.87 Comm | 0.024983 | 0.024983 | 0.024983 | 0.0 | 2.73 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.10 Other | | 0.07957 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257758 -410.32679 -410.32679 69.192366 -75.108483 -8.1467954 290.83238 -410.32679 0 1257800 -410.32726 -410.32726 -1.6297916 -8.7856332 0.9222163 2.9740422 -410.32726 0 1257900 -410.32728 -410.32728 0.48855284 0.59617424 0.73084794 0.13863635 -410.32728 0 1258000 -410.32728 -410.32728 0.26558935 0.31740272 0.43280112 0.046564205 -410.32728 0 1258100 -410.32728 -410.32728 1.2184386 0.28922581 2.6683914 0.69769848 -410.32728 0 1258200 -410.32728 -410.32728 0.0404353 0.017048726 0.056326808 0.047930366 -410.32728 0 1258238 -410.32728 -410.32728 -0.0013865595 -0.0021718353 5.064809e-05 -0.0020384912 -410.32728 0 Loop time of 0.57562 on 1 procs for 480 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.326786135 -410.327284215 -410.327284215 Force two-norm initial, final = 0.273081 5.95451e-06 Force max component initial, final = 0.248831 1.85847e-06 Final line search alpha, max atom move = 1 1.85847e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48331 | 0.48331 | 0.48331 | 0.0 | 83.96 Neigh | 0.025261 | 0.025261 | 0.025261 | 0.0 | 4.39 Comm | 0.016504 | 0.016504 | 0.016504 | 0.0 | 2.87 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.09 Other | | 0.04994 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1258238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258238 -410.28024 -410.28024 132.01199 -161.04381 6.7667529 550.31303 -410.28024 0 1258300 -410.28178 -410.28178 -26.493053 -42.501051 -5.8409753 -31.137131 -410.28178 0 1258400 -410.2818 -410.2818 -0.083198559 0.0117559 0.60933339 -0.87068496 -410.2818 0 1258500 -410.2818 -410.2818 0.044521905 -0.10711288 0.78307174 -0.54239315 -410.2818 0 1258600 -410.2818 -410.2818 0.018692831 0.017203568 0.0095657263 0.029309197 -410.2818 0 1258700 -410.2818 -410.2818 0.00052969978 0.00041107337 0.00049355884 0.00068446714 -410.2818 0 1258800 -410.2818 -410.2818 7.6141392e-05 3.6814611e-05 9.4464104e-05 9.7145459e-05 -410.2818 0 1258900 -410.2818 -410.2818 5.6171303e-06 4.9825721e-06 5.8509102e-06 6.0179085e-06 -410.2818 0 1259000 -410.2818 -410.2818 -1.1305444e-07 -1.356847e-07 1.3983741e-07 -3.4331603e-07 -410.2818 0 1259019 -410.2818 -410.2818 -1.4433321e-09 -8.7206875e-09 -1.4321333e-08 1.8712024e-08 -410.2818 0 Loop time of 0.905827 on 1 procs for 781 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.280238086 -410.281798685 -410.281798685 Force two-norm initial, final = 0.517269 2.38708e-11 Force max component initial, final = 0.470864 1.6008e-11 Final line search alpha, max atom move = 1 1.6008e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77639 | 0.77639 | 0.77639 | 0.0 | 85.71 Neigh | 0.022273 | 0.022273 | 0.022273 | 0.0 | 2.46 Comm | 0.025321 | 0.025321 | 0.025321 | 0.0 | 2.80 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.09 Other | | 0.08085 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1259019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259019 -410.21802 -410.21802 176.18235 -227.0421 24.506057 731.08308 -410.21802 0 1259100 -410.22066 -410.22066 3.7743759 2.5156432 4.9418181 3.8656663 -410.22066 0 1259200 -410.22067 -410.22067 -0.044543443 -0.015217506 -0.12304957 0.0046367473 -410.22067 0 1259300 -410.22067 -410.22067 0.06633446 -0.052448189 0.094318164 0.15713341 -410.22067 0 1259400 -410.22067 -410.22067 -3.2864691e-05 0.0058311027 -0.0027882017 -0.0031414951 -410.22067 0 1259500 -410.22067 -410.22067 1.8848425e-07 -1.7875212e-06 -2.6731064e-06 5.0260804e-06 -410.22067 0 1259600 -410.22067 -410.22067 2.9292756e-08 1.2035132e-09 6.7589621e-09 7.9915793e-08 -410.22067 0 1259629 -410.22067 -410.22067 -4.5570346e-09 4.8194849e-10 -2.3915081e-09 -1.1761544e-08 -410.22067 0 Loop time of 0.708944 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 = -410.21802383 -410.22067244 -410.22067244 Force two-norm initial, final = 0.690309 1.11444e-11 Force max component initial, final = 0.625601 1.00625e-11 Final line search alpha, max atom move = 1 1.00625e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59531 | 0.59531 | 0.59531 | 0.0 | 83.97 Neigh | 0.030887 | 0.030887 | 0.030887 | 0.0 | 4.36 Comm | 0.020627 | 0.020627 | 0.020627 | 0.0 | 2.91 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.10 Other | | 0.06133 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1259629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259629 -410.14695 -410.14695 206.11927 -259.934 42.88976 835.40206 -410.14695 0 1259700 -410.15027 -410.15027 -15.535125 14.373558 -8.9214626 -52.057471 -410.15027 0 1259800 -410.15032 -410.15032 2.2007846 2.6512481 2.1685959 1.7825099 -410.15032 0 1259900 -410.15032 -410.15032 -0.32307292 -1.0668324 -0.91364533 1.0112589 -410.15032 0 1260000 -410.15032 -410.15032 -0.093295981 0.19383354 -0.31353341 -0.16018808 -410.15032 0 1260100 -410.15032 -410.15032 -0.39176815 -0.27587804 -0.63595464 -0.26347177 -410.15032 0 1260200 -410.15032 -410.15032 -0.050770062 -0.12968128 -0.11450424 0.091875337 -410.15032 0 1260300 -410.15032 -410.15032 -0.10107007 -0.079955177 -0.20810604 -0.015148999 -410.15032 0 1260400 -410.15032 -410.15032 0.047468465 0.19486088 -0.11168558 0.059230101 -410.15032 0 1260500 -410.15032 -410.15032 0.0011336723 -0.00034402742 0.00030414952 0.0034408948 -410.15032 0 1260567 -410.15032 -410.15032 -1.2314039e-05 1.1424573e-05 -3.1585514e-05 -1.6781177e-05 -410.15032 0 Loop time of 1.05833 on 1 procs for 938 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.146953949 -410.150322356 -410.150322356 Force two-norm initial, final = 0.789447 3.28118e-08 Force max component initial, final = 0.714967 2.7035e-08 Final line search alpha, max atom move = 1 2.7035e-08 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90451 | 0.90451 | 0.90451 | 0.0 | 85.47 Neigh | 0.030545 | 0.030545 | 0.030545 | 0.0 | 2.89 Comm | 0.029635 | 0.029635 | 0.029635 | 0.0 | 2.80 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.10 Other | | 0.09243 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 1260567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260567 -410.07346 -410.07346 228.96572 -254.07708 57.538713 883.43553 -410.07346 0 1260600 -410.07689 -410.07689 -174.45174 -134.02534 -233.25406 -156.07581 -410.07689 0 1260700 -410.07709 -410.07709 3.1416208 -7.9206782 18.151463 -0.80592256 -410.07709 0 1260800 -410.07709 -410.07709 -1.7038191 -4.5637924 1.4144739 -1.9621386 -410.07709 0 1260900 -410.07709 -410.07709 -1.6105951 0.47297342 -1.1632367 -4.141522 -410.07709 0 1261000 -410.07709 -410.07709 -0.026704922 -0.041665678 -0.012347492 -0.026101596 -410.07709 0 1261100 -410.07709 -410.07709 0.00028501601 -0.0011076711 0.00055187023 0.0014108489 -410.07709 0 1261200 -410.07709 -410.07709 7.5750623e-05 9.0245965e-05 5.4967264e-05 8.2038641e-05 -410.07709 0 1261300 -410.07709 -410.07709 1.520262e-08 1.6051898e-07 2.2290857e-07 -3.3781968e-07 -410.07709 0 1261373 -410.07709 -410.07709 -9.4404378e-09 -9.1726211e-09 -8.2526949e-09 -1.0895997e-08 -410.07709 0 Loop time of 0.917925 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 = -410.073461027 -410.077093067 -410.077093067 Force two-norm initial, final = 0.829408 1.60267e-11 Force max component initial, final = 0.756198 9.3249e-12 Final line search alpha, max atom move = 1 9.3249e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77422 | 0.77422 | 0.77422 | 0.0 | 84.34 Neigh | 0.036831 | 0.036831 | 0.036831 | 0.0 | 4.01 Comm | 0.026047 | 0.026047 | 0.026047 | 0.0 | 2.84 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.09 Other | | 0.07981 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1261373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261373 -410.00322 -410.00322 244.71465 -215.225 65.220745 884.1482 -410.00322 0 1261400 -410.0065 -410.0065 -19.845745 -19.690327 -46.367584 6.5206761 -410.0065 0 1261500 -410.00669 -410.00669 -0.51481537 0.32342959 -0.9429242 -0.92495151 -410.00669 0 1261600 -410.00669 -410.00669 -0.587873 -0.40477554 0.41667323 -1.7755167 -410.00669 0 1261700 -410.00669 -410.00669 0.00053764655 0.003794382 -0.0043041296 0.0021226873 -410.00669 0 1261800 -410.00669 -410.00669 8.801292e-09 -6.9862611e-08 -6.0835424e-09 1.0235003e-07 -410.00669 0 1261890 -410.00669 -410.00669 -1.4838131e-08 -2.8221984e-08 7.4230868e-10 -1.7034719e-08 -410.00669 0 Loop time of 0.590755 on 1 procs for 517 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.003216876 -410.006692423 -410.006692423 Force two-norm initial, final = 0.820176 3.01637e-11 Force max component initial, final = 0.756948 2.41715e-11 Final line search alpha, max atom move = 1 2.41715e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49513 | 0.49513 | 0.49513 | 0.0 | 83.81 Neigh | 0.027286 | 0.027286 | 0.027286 | 0.0 | 4.62 Comm | 0.016984 | 0.016984 | 0.016984 | 0.0 | 2.88 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.09 Other | | 0.05071 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1261890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261890 -409.94063 -409.94063 249.83703 -151.58358 65.211084 835.88358 -409.94063 0 1261900 -409.94308 -409.94308 8.4919601 -40.538629 265.86044 -199.84593 -409.94308 0 1262000 -409.94361 -409.94361 3.8473346 3.5394986 3.5227398 4.4797655 -409.94361 0 1262100 -409.94361 -409.94361 1.970304 2.5639154 2.0123815 1.3346153 -409.94361 0 1262200 -409.94361 -409.94361 -0.25059843 -0.50511704 0.20090033 -0.4475786 -409.94361 0 1262300 -409.94361 -409.94361 -0.018950247 -0.00074399776 -0.05092807 -0.0051786742 -409.94361 0 1262400 -409.94361 -409.94361 -0.0033599183 -0.0051681612 -0.0038171871 -0.0010944065 -409.94361 0 1262500 -409.94361 -409.94361 -0.0015418542 -0.0013556665 -0.001950403 -0.0013194932 -409.94361 0 1262600 -409.94361 -409.94361 3.534611e-07 -1.6612873e-05 1.053863e-05 7.1346258e-06 -409.94361 0 1262689 -409.94361 -409.94361 -2.0235736e-08 2.8463624e-09 -3.5659775e-08 -2.7893794e-08 -409.94361 0 Loop time of 0.907746 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 = -409.940634848 -409.943613898 -409.943613898 Force two-norm initial, final = 0.764691 6.517e-11 Force max component initial, final = 0.715773 3.05417e-11 Final line search alpha, max atom move = 1 3.05417e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76639 | 0.76639 | 0.76639 | 0.0 | 84.43 Neigh | 0.034718 | 0.034718 | 0.034718 | 0.0 | 3.82 Comm | 0.026152 | 0.026152 | 0.026152 | 0.0 | 2.88 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.09 Other | | 0.07949 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 63 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262689 -409.88845 -409.88845 239.4692 -80.663716 59.224923 739.84638 -409.88845 0 1262700 -409.89032 -409.89032 20.477816 -7.2132557 20.29563 48.351075 -409.89032 0 1262800 -409.89072 -409.89072 1.024247 2.3579102 0.36404659 0.35078425 -409.89072 0 1262900 -409.89072 -409.89072 -0.30519312 -0.371113 -0.2931059 -0.25136046 -409.89072 0 1263000 -409.89072 -409.89072 0.086385798 -0.02861001 0.20136602 0.086401388 -409.89072 0 1263100 -409.89072 -409.89072 -0.0042086868 -0.0049866801 -0.0068039826 -0.00083539763 -409.89072 0 1263200 -409.89072 -409.89072 -0.00013163846 1.5567164e-05 0.00066566853 -0.0010761511 -409.89072 0 1263300 -409.89072 -409.89072 -8.4166801e-06 4.5554323e-05 -8.9685167e-05 1.8880803e-05 -409.89072 0 1263400 -409.89072 -409.89072 -2.3101183e-07 9.7877794e-07 -1.2023907e-06 -4.6942272e-07 -409.89072 0 1263420 -409.89072 -409.89072 -1.3823131e-07 -2.651349e-07 -7.5186077e-08 -7.437295e-08 -409.89072 0 Loop time of 0.873999 on 1 procs for 731 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.888452643 -409.890718634 -409.890718634 Force two-norm initial, final = 0.669158 1.15094e-09 Force max component initial, final = 0.633672 2.51877e-10 Final line search alpha, max atom move = 1 2.51877e-10 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.735 | 0.735 | 0.735 | 0.0 | 84.10 Neigh | 0.035673 | 0.035673 | 0.035673 | 0.0 | 4.08 Comm | 0.025192 | 0.025192 | 0.025192 | 0.0 | 2.88 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.10 Other | | 0.07711 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4225 ave 4225 max 4225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 1263420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263420 -409.84781 -409.84781 205.65041 -34.683016 46.484344 605.1499 -409.84781 0 1263500 -409.84927 -409.84927 -3.7579208 -0.78934985 -5.0222513 -5.4621612 -409.84927 0 1263600 -409.84929 -409.84929 -0.52915051 -0.38824905 -1.0728166 -0.12638586 -409.84929 0 1263700 -409.84929 -409.84929 -0.90296191 -1.6383749 -0.73035038 -0.34016041 -409.84929 0 1263800 -409.84929 -409.84929 0.12096966 0.087539294 0.014509713 0.26085997 -409.84929 0 1263900 -409.84929 -409.84929 0.14545382 0.15530107 0.11802504 0.16303535 -409.84929 0 1264000 -409.84929 -409.84929 0.087862496 0.049290348 0.049383412 0.16491373 -409.84929 0 1264100 -409.84929 -409.84929 0.069494738 0.1442594 0.032424691 0.031800121 -409.84929 0 1264200 -409.84929 -409.84929 0.0022400826 0.0074931341 0.0015191198 -0.0022920061 -409.84929 0 1264300 -409.84929 -409.84929 0.0001640054 -0.00027057317 0.0004687456 0.00029384377 -409.84929 0 1264400 -409.84929 -409.84929 4.4828872e-06 1.4471146e-05 -1.2736773e-05 1.1714288e-05 -409.84929 0 1264500 -409.84929 -409.84929 -8.1851294e-07 -1.7742809e-06 1.048404e-07 -7.8609831e-07 -409.84929 0 1264600 -409.84929 -409.84929 -4.8179755e-09 -2.4987876e-08 1.0928657e-08 -3.9470746e-10 -409.84929 0 1264668 -409.84929 -409.84929 -5.3604476e-09 4.3629108e-09 -6.7164408e-09 -1.3727813e-08 -409.84929 0 Loop time of 1.38486 on 1 procs for 1248 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.847806944 -409.849288368 -409.849288368 Force two-norm initial, final = 0.543975 1.46848e-11 Force max component initial, final = 0.518413 1.17595e-11 Final line search alpha, max atom move = 1 1.17595e-11 Iterations, force evaluations = 1248 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2002 | 1.2002 | 1.2002 | 0.0 | 86.66 Neigh | 0.021801 | 0.021801 | 0.021801 | 0.0 | 1.57 Comm | 0.038599 | 0.038599 | 0.038599 | 0.0 | 2.79 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.02 Modify | 0.0013423 | 0.0013423 | 0.0013423 | 0.0 | 0.10 Other | | 0.1227 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 45 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 : 1264668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264668 -409.8189 -409.8189 150.71851 -25.838208 29.502152 448.49158 -409.8189 0 1264700 -409.81962 -409.81962 -8.2931772 1.1095746 -22.186447 -3.8026594 -409.81962 0 1264800 -409.81968 -409.81968 0.42530445 0.4056208 0.820504 0.049788555 -409.81968 0 1264900 -409.81968 -409.81968 0.02765156 0.086231773 0.049050661 -0.052327752 -409.81968 0 1265000 -409.81968 -409.81968 0.0036112587 0.029617411 -0.0014228125 -0.017360822 -409.81968 0 1265032 -409.81968 -409.81968 -2.0704113e-05 -0.0013158527 0.00093111639 0.00032262398 -409.81968 0 Loop time of 0.439553 on 1 procs for 364 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.818895165 -409.819678676 -409.819678676 Force two-norm initial, final = 0.401605 4.59861e-06 Force max component initial, final = 0.384278 1.12764e-06 Final line search alpha, max atom move = 1 1.12764e-06 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35557 | 0.35557 | 0.35557 | 0.0 | 80.89 Neigh | 0.032828 | 0.032828 | 0.032828 | 0.0 | 7.47 Comm | 0.013414 | 0.013414 | 0.013414 | 0.0 | 3.05 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.09 Other | | 0.03727 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1265032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265032 -409.80202 -409.80202 93.645282 -21.848756 15.462713 287.32189 -409.80202 0 1265100 -409.80231 -409.80231 8.2037982 19.790485 10.198476 -5.3775664 -409.80231 0 1265200 -409.80231 -409.80231 -2.6461818 -4.8255723 -0.30790543 -2.8050676 -409.80231 0 1265300 -409.80231 -409.80231 -0.13238353 -0.20937958 -0.00076751353 -0.1870035 -409.80231 0 1265400 -409.80231 -409.80231 0.0061829561 0.015278765 0.0088503455 -0.0055802419 -409.80231 0 1265450 -409.80231 -409.80231 -0.010052352 -0.011219079 -0.021701089 0.0027631137 -409.80231 0 Loop time of 0.455912 on 1 procs for 418 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.802019402 -409.802312948 -409.802312948 Force two-norm initial, final = 0.255803 4.58765e-05 Force max component initial, final = 0.246217 1.85983e-05 Final line search alpha, max atom move = 1 1.85983e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38267 | 0.38267 | 0.38267 | 0.0 | 83.93 Neigh | 0.020693 | 0.020693 | 0.020693 | 0.0 | 4.54 Comm | 0.013241 | 0.013241 | 0.013241 | 0.0 | 2.90 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.10 Other | | 0.03878 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1265450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265450 -409.79778 -409.79778 49.828379 11.121632 7.2490442 131.11446 -409.79778 0 1265500 -409.79783 -409.79783 1.4635445 3.230416 2.9464539 -1.7862364 -409.79783 0 1265600 -409.79783 -409.79783 0.040266424 -0.25582581 0.20461879 0.17200629 -409.79783 0 1265700 -409.79783 -409.79783 0.00037675716 0.010206703 0.0014866429 -0.010563075 -409.79783 0 1265800 -409.79783 -409.79783 8.5682745e-05 0.00024433913 -0.00032192168 0.00033463079 -409.79783 0 1265869 -409.79783 -409.79783 2.3739271e-08 2.6233183e-08 3.7003985e-08 7.9806459e-09 -409.79783 0 Loop time of 0.441962 on 1 procs for 419 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.797781121 -409.797829515 -409.797829515 Force two-norm initial, final = 0.115309 1.73877e-10 Force max component initial, final = 0.112366 3.56457e-11 Final line search alpha, max atom move = 0.5 1.78228e-11 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38111 | 0.38111 | 0.38111 | 0.0 | 86.23 Neigh | 0.0088222 | 0.0088222 | 0.0088222 | 0.0 | 2.00 Comm | 0.012471 | 0.012471 | 0.012471 | 0.0 | 2.82 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.10 Other | | 0.03904 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1265869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265869 -409.80624 -409.80624 8.5488506 51.583048 0.65982664 -26.596323 -409.80624 0 1265900 -409.80627 -409.80627 0.57298839 -0.12872563 1.069692 0.77799882 -409.80627 0 1266000 -409.80627 -409.80627 1.0272034 0.45852608 0.58547202 2.0376121 -409.80627 0 1266100 -409.80627 -409.80627 0.48507752 1.3710583 -0.11759552 0.2017698 -409.80627 0 1266200 -409.80627 -409.80627 0.19844522 0.55408652 -0.081683487 0.12293264 -409.80627 0 1266300 -409.80627 -409.80627 0.033999096 0.040381441 0.03053575 0.031080098 -409.80627 0 1266400 -409.80627 -409.80627 0.001107824 0.0023461166 0.0012588898 -0.00028153441 -409.80627 0 1266500 -409.80627 -409.80627 0.00010093325 8.7381092e-05 0.00023268386 -1.7265205e-05 -409.80627 0 1266600 -409.80627 -409.80627 -6.6468425e-07 2.3511861e-05 -3.3893509e-05 8.387595e-06 -409.80627 0 1266700 -409.80627 -409.80627 9.9101238e-11 5.6670925e-09 4.4860468e-09 -9.8558355e-09 -409.80627 0 1266702 -409.80627 -409.80627 2.9309823e-08 2.1213297e-08 2.694027e-08 3.9775903e-08 -409.80627 0 Loop time of 0.942104 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 = -409.806235409 -409.806271057 -409.806271057 Force two-norm initial, final = 0.0571454 4.57202e-11 Force max component initial, final = 0.0442091 3.40902e-11 Final line search alpha, max atom move = 1 3.40902e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82406 | 0.82406 | 0.82406 | 0.0 | 87.47 Neigh | 0.003963 | 0.003963 | 0.003963 | 0.0 | 0.42 Comm | 0.025981 | 0.025981 | 0.025981 | 0.0 | 2.76 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.10 Other | | 0.08698 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4246 ave 4246 max 4246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266702 -409.82654 -409.82654 -49.646643 59.100872 -10.017072 -198.02373 -409.82654 0 1266800 -409.82681 -409.82681 -1.423931 -1.4147205 -0.78487853 -2.0721939 -409.82681 0 1266900 -409.82681 -409.82681 -1.1661559 -2.8103468 1.1342452 -1.822366 -409.82681 0 1267000 -409.82681 -409.82681 -0.51558758 -0.9734909 -0.41114689 -0.16212495 -409.82681 0 1267100 -409.82681 -409.82681 -0.01917531 -0.068454665 -0.010923057 0.021851793 -409.82681 0 1267200 -409.82681 -409.82681 -0.00035557166 0.00015515299 -0.00069786057 -0.00052400742 -409.82681 0 1267300 -409.82681 -409.82681 -6.5704489e-07 -3.907008e-06 -3.3938288e-06 5.3297022e-06 -409.82681 0 1267400 -409.82681 -409.82681 5.4734911e-09 1.1659191e-08 -5.7520209e-09 1.0513303e-08 -409.82681 0 1267439 -409.82681 -409.82681 -1.6644864e-08 -1.9872015e-08 -2.061301e-08 -9.4495687e-09 -409.82681 0 Loop time of 0.785461 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 = -409.826536107 -409.826807424 -409.826807424 Force two-norm initial, final = 0.190859 4.03334e-11 Force max component initial, final = 0.169716 1.76655e-11 Final line search alpha, max atom move = 1 1.76655e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6813 | 0.6813 | 0.6813 | 0.0 | 86.74 Neigh | 0.010856 | 0.010856 | 0.010856 | 0.0 | 1.38 Comm | 0.021975 | 0.021975 | 0.021975 | 0.0 | 2.80 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.10 Other | | 0.07042 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 1267439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267439 -409.85785 -409.85785 -122.43508 41.599552 -26.285409 -382.61938 -409.85785 0 1267500 -409.85862 -409.85862 19.959011 30.718825 13.327484 15.830724 -409.85862 0 1267600 -409.85864 -409.85864 -3.1508469 -3.980385 -1.2041673 -4.2679884 -409.85864 0 1267700 -409.85864 -409.85864 -0.056850415 -0.40269053 0.1116047 0.12053458 -409.85864 0 1267800 -409.85864 -409.85864 -0.27340826 -0.20483999 -0.27038178 -0.345003 -409.85864 0 1267900 -409.85864 -409.85864 0.022202112 0.10114966 -0.041165136 0.0066218114 -409.85864 0 1268000 -409.85864 -409.85864 1.5916834e-05 0.00012256124 -0.00018788354 0.00011307281 -409.85864 0 1268100 -409.85864 -409.85864 1.6053001e-06 -3.3824298e-07 -8.4539227e-07 5.9995356e-06 -409.85864 0 1268200 -409.85864 -409.85864 -6.6425577e-09 -2.060259e-08 -5.2277997e-08 5.2952914e-08 -409.85864 0 1268261 -409.85864 -409.85864 3.0047826e-09 3.5047805e-08 8.8884937e-09 -3.4921951e-08 -409.85864 0 Loop time of 0.923394 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 = -409.857854878 -409.858641992 -409.858641992 Force two-norm initial, final = 0.349879 4.41138e-11 Force max component initial, final = 0.327905 3.00314e-11 Final line search alpha, max atom move = 1 3.00314e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78989 | 0.78989 | 0.78989 | 0.0 | 85.54 Neigh | 0.021243 | 0.021243 | 0.021243 | 0.0 | 2.30 Comm | 0.026535 | 0.026535 | 0.026535 | 0.0 | 2.87 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.10 Other | | 0.08466 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268261 -409.90017 -409.90017 -186.64277 43.736348 -42.25107 -561.4136 -409.90017 0 1268300 -409.90164 -409.90164 -16.17876 -43.730279 -24.811753 20.005752 -409.90164 0 1268400 -409.90171 -409.90171 -2.2587806 -17.096752 7.4822843 2.8381265 -409.90171 0 1268500 -409.90171 -409.90171 0.59523931 -0.16434259 1.518912 0.43114849 -409.90171 0 1268600 -409.90171 -409.90171 -0.043509582 -0.36564172 0.021456926 0.21365605 -409.90171 0 1268667 -409.90171 -409.90171 -0.030627087 -0.027144628 -0.039809165 -0.024927467 -409.90171 0 Loop time of 0.472081 on 1 procs for 406 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.900172443 -409.901707311 -409.901707311 Force two-norm initial, final = 0.508144 7.00361e-05 Force max component initial, final = 0.481075 3.41062e-05 Final line search alpha, max atom move = 1 3.41062e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37917 | 0.37917 | 0.37917 | 0.0 | 80.32 Neigh | 0.038235 | 0.038235 | 0.038235 | 0.0 | 8.10 Comm | 0.014532 | 0.014532 | 0.014532 | 0.0 | 3.08 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.09 Other | | 0.03961 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268667 -409.95358 -409.95358 -226.58097 81.912652 -51.784598 -709.87097 -409.95358 0 1268700 -409.95582 -409.95582 -84.104239 -120.31171 -7.8987652 -124.10225 -409.95582 0 1268800 -409.95593 -409.95593 -0.44626104 -3.6755491 3.5108978 -1.1741318 -409.95593 0 1268900 -409.95594 -409.95594 0.032202901 0.48260541 1.554948 -1.9409447 -409.95594 0 1269000 -409.95594 -409.95594 1.3483508 2.2043146 0.8677857 0.97295229 -409.95594 0 1269100 -409.95594 -409.95594 -0.010832622 0.0040275105 -0.0030184549 -0.03350692 -409.95594 0 1269200 -409.95594 -409.95594 -0.013452047 -0.0077221178 -0.015937361 -0.016696662 -409.95594 0 1269287 -409.95594 -409.95594 0.00042584668 0.0013398049 0.00055961589 -0.0006218808 -409.95594 0 Loop time of 0.711058 on 1 procs for 620 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.953576542 -409.9559369 -409.9559369 Force two-norm initial, final = 0.642306 1.39806e-06 Force max component initial, final = 0.608181 1.14753e-06 Final line search alpha, max atom move = 1 1.14753e-06 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6003 | 0.6003 | 0.6003 | 0.0 | 84.42 Neigh | 0.026045 | 0.026045 | 0.026045 | 0.0 | 3.66 Comm | 0.020678 | 0.020678 | 0.020678 | 0.0 | 2.91 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.09 Other | | 0.06324 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1269287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269287 -410.017 -410.017 -243.60873 135.46605 -54.867405 -811.42483 -410.017 0 1269300 -410.01955 -410.01955 -12.159691 31.64146 -38.947138 -29.173393 -410.01955 0 1269400 -410.02006 -410.02006 3.3846335 -2.1951234 -8.5128035 20.861827 -410.02006 0 1269500 -410.02007 -410.02007 -0.18836677 -0.57116525 0.5330218 -0.52695687 -410.02007 0 1269600 -410.02007 -410.02007 -0.034941504 -0.021355264 -0.029357982 -0.054111266 -410.02007 0 1269700 -410.02007 -410.02007 0.00015693483 -0.00168099 0.0027030538 -0.00055125927 -410.02007 0 1269722 -410.02007 -410.02007 -1.9455264e-05 0.00011552024 0.00021919599 -0.00039308202 -410.02007 0 Loop time of 0.504661 on 1 procs for 435 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.016997606 -410.02007283 -410.02007283 Force two-norm initial, final = 0.738178 4.29359e-07 Force max component initial, final = 0.695039 3.36748e-07 Final line search alpha, max atom move = 1 3.36748e-07 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40544 | 0.40544 | 0.40544 | 0.0 | 80.34 Neigh | 0.040062 | 0.040062 | 0.040062 | 0.0 | 7.94 Comm | 0.015758 | 0.015758 | 0.015758 | 0.0 | 3.12 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.09 Other | | 0.04286 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269722 -410.0876 -410.0876 -245.08146 179.61404 -53.426904 -861.43153 -410.0876 0 1269800 -410.09109 -410.09109 -4.6500325 -3.3421143 -3.7912503 -6.8167329 -410.09109 0 1269900 -410.09113 -410.09113 1.4012556 1.9020171 3.8401908 -1.5384411 -410.09113 0 1270000 -410.09113 -410.09113 0.029685512 0.03696241 0.0056305175 0.046463609 -410.09113 0 1270100 -410.09113 -410.09113 0.0032985634 0.0032114653 0.003298175 0.0033860498 -410.09113 0 1270200 -410.09113 -410.09113 9.0271606e-07 -6.2573688e-06 8.3356236e-06 6.298934e-07 -410.09113 0 1270300 -410.09113 -410.09113 -1.2175171e-08 -2.1376168e-09 -3.9435637e-08 5.0477399e-09 -410.09113 0 1270338 -410.09113 -410.09113 6.2624699e-10 -5.2340202e-09 3.4514991e-09 3.6612621e-09 -410.09113 0 Loop time of 0.696597 on 1 procs for 616 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.087602172 -410.09113163 -410.09113163 Force two-norm initial, final = 0.789317 7.75716e-12 Force max component initial, final = 0.737707 4.48041e-12 Final line search alpha, max atom move = 1 4.48041e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58207 | 0.58207 | 0.58207 | 0.0 | 83.56 Neigh | 0.03174 | 0.03174 | 0.03174 | 0.0 | 4.56 Comm | 0.02045 | 0.02045 | 0.02045 | 0.0 | 2.94 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.10 Other | | 0.06155 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 1270338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270338 -410.16087 -410.16087 -233.52659 208.19483 -47.628943 -861.14565 -410.16087 0 1270400 -410.16443 -410.16443 -56.388023 -49.337354 -1.6406925 -118.18602 -410.16443 0 1270500 -410.16447 -410.16447 0.29803646 3.1217028 0.70399318 -2.9315867 -410.16447 0 1270600 -410.16448 -410.16448 0.012257074 0.21092351 -0.017588767 -0.15656352 -410.16448 0 1270700 -410.16448 -410.16448 -0.059989068 -0.46553843 0.27274543 0.012825799 -410.16448 0 1270800 -410.16448 -410.16448 -0.015705341 -0.034468006 0.0068189516 -0.019466969 -410.16448 0 1270900 -410.16448 -410.16448 -0.0032278299 -0.020448246 -0.0021369762 0.012901732 -410.16448 0 1271000 -410.16448 -410.16448 -0.0051305854 -0.013999188 0.0057349174 -0.0071274851 -410.16448 0 1271100 -410.16448 -410.16448 -1.3136728e-06 9.365136e-07 8.0111748e-07 -5.6786493e-06 -410.16448 0 1271149 -410.16448 -410.16448 5.3886774e-07 1.2000714e-06 -1.7340514e-07 5.8993702e-07 -410.16448 0 Loop time of 0.883883 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 = -410.160868922 -410.164475375 -410.164475375 Force two-norm initial, final = 0.794486 1.16134e-09 Force max component initial, final = 0.7373 1.02703e-09 Final line search alpha, max atom move = 1 1.02703e-09 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74867 | 0.74867 | 0.74867 | 0.0 | 84.70 Neigh | 0.029403 | 0.029403 | 0.029403 | 0.0 | 3.33 Comm | 0.025469 | 0.025469 | 0.025469 | 0.0 | 2.88 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.09 Other | | 0.07934 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 57 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 : 1271149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271149 -410.23096 -410.23096 -212.17063 213.08291 -39.969836 -809.62498 -410.23096 0 1271200 -410.23412 -410.23412 -51.552149 -17.448753 -99.301661 -37.906033 -410.23412 0 1271300 -410.23419 -410.23419 -2.6456421 -2.2987694 -0.72214666 -4.9160101 -410.23419 0 1271400 -410.23419 -410.23419 -0.72307393 -0.14668675 -0.70097193 -1.3215631 -410.23419 0 1271500 -410.23419 -410.23419 -0.21113414 -0.23543535 -0.1114864 -0.28648067 -410.23419 0 1271600 -410.23419 -410.23419 -0.32378274 0.34517208 -0.92612081 -0.39039949 -410.23419 0 1271700 -410.23419 -410.23419 -0.50357919 -0.85391514 -0.14922294 -0.5075995 -410.23419 0 1271800 -410.23419 -410.23419 -0.10648684 0.026318361 -0.2576088 -0.088170093 -410.23419 0 1271900 -410.23419 -410.23419 -0.0064506458 -0.00083031675 -0.0091514067 -0.0093702139 -410.23419 0 1272000 -410.23419 -410.23419 -0.00060812947 -0.00054804199 -0.00064330094 -0.00063304547 -410.23419 0 1272100 -410.23419 -410.23419 -1.5460549e-06 1.4031568e-08 -4.6522172e-06 2.0941889e-11 -410.23419 0 1272112 -410.23419 -410.23419 -2.7103895e-07 3.0595274e-07 -3.3661326e-07 -7.8245632e-07 -410.23419 0 Loop time of 1.06011 on 1 procs for 963 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.230963736 -410.234192038 -410.234192038 Force two-norm initial, final = 0.75016 8.67989e-10 Force max component initial, final = 0.693047 6.69935e-10 Final line search alpha, max atom move = 1 6.69935e-10 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89667 | 0.89667 | 0.89667 | 0.0 | 84.58 Neigh | 0.036725 | 0.036725 | 0.036725 | 0.0 | 3.46 Comm | 0.030493 | 0.030493 | 0.030493 | 0.0 | 2.88 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.09 Other | | 0.09502 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272112 -410.29118 -410.29118 -180.87957 186.55742 -33.533559 -695.66257 -410.29118 0 1272200 -410.29354 -410.29354 5.6102718 2.7724129 12.628566 1.429837 -410.29354 0 1272300 -410.29356 -410.29356 1.5994447 2.3043887 0.596998 1.8969473 -410.29356 0 1272400 -410.29356 -410.29356 0.057144388 0.05974154 0.058363113 0.05332851 -410.29356 0 1272417 -410.29356 -410.29356 -0.041167913 -0.10924714 -0.053702705 0.039446107 -410.29356 0 Loop time of 0.340155 on 1 procs for 305 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.291178969 -410.293557342 -410.293557342 Force two-norm initial, final = 0.644672 0.000114694 Force max component initial, final = 0.595384 9.34629e-05 Final line search alpha, max atom move = 1 9.34629e-05 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27502 | 0.27502 | 0.27502 | 0.0 | 80.85 Neigh | 0.025848 | 0.025848 | 0.025848 | 0.0 | 7.60 Comm | 0.010574 | 0.010574 | 0.010574 | 0.0 | 3.11 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.09 Other | | 0.02836 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1272417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272417 -410.33459 -410.33459 -136.05954 127.66142 -29.603894 -506.23614 -410.33459 0 1272500 -410.33582 -410.33582 -4.1464131 -8.9179625 -6.3125596 2.7912827 -410.33582 0 1272600 -410.33583 -410.33583 -1.4478782 0.89198194 -2.1458948 -3.0897216 -410.33583 0 1272700 -410.33583 -410.33583 -0.44928857 -0.95769562 0.29410262 -0.6842727 -410.33583 0 1272800 -410.33583 -410.33583 -0.81600759 -0.80303062 -0.87292914 -0.77206301 -410.33583 0 1272900 -410.33583 -410.33583 0.034707808 0.0497101 0.029535401 0.024877922 -410.33583 0 1273000 -410.33583 -410.33583 0.0049763294 0.00096724225 -0.0025843246 0.016546071 -410.33583 0 1273071 -410.33583 -410.33583 -6.1338657e-05 -0.0005415175 -0.00010574733 0.00046324886 -410.33583 0 Loop time of 0.679591 on 1 procs for 654 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.334587537 -410.335829541 -410.335829541 Force two-norm initial, final = 0.467058 1.25238e-06 Force max component initial, final = 0.433196 4.63253e-07 Final line search alpha, max atom move = 1 4.63253e-07 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58153 | 0.58153 | 0.58153 | 0.0 | 85.57 Neigh | 0.017516 | 0.017516 | 0.017516 | 0.0 | 2.58 Comm | 0.019497 | 0.019497 | 0.019497 | 0.0 | 2.87 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.10 Other | | 0.06025 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1273071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273071 -410.35528 -410.35528 -74.081741 46.274109 -24.376478 -244.14286 -410.35528 0 1273100 -410.35554 -410.35554 -16.400154 -25.884435 -1.6604771 -21.65555 -410.35554 0 1273200 -410.35557 -410.35557 6.4145215 6.1701448 10.434067 2.6393528 -410.35557 0 1273300 -410.35557 -410.35557 1.9999463 3.396839 1.6358438 0.96715615 -410.35557 0 1273400 -410.35557 -410.35557 0.937374 1.6893113 1.1661097 -0.043298979 -410.35557 0 1273500 -410.35557 -410.35557 0.017333677 -0.017968066 -0.11465863 0.18462773 -410.35557 0 1273554 -410.35557 -410.35557 0.0023744563 0.0043679961 -0.0067596027 0.0095149754 -410.35557 0 Loop time of 0.559046 on 1 procs for 483 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355276591 -410.355570451 -410.355570451 Force two-norm initial, final = 0.22308 2.9583e-05 Force max component initial, final = 0.208894 8.14174e-06 Final line search alpha, max atom move = 1 8.14174e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46265 | 0.46265 | 0.46265 | 0.0 | 82.76 Neigh | 0.029917 | 0.029917 | 0.029917 | 0.0 | 5.35 Comm | 0.016688 | 0.016688 | 0.016688 | 0.0 | 2.99 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.10 Other | | 0.04915 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273554 -410.3501 -410.3501 1.0525554 -43.929626 -13.667798 60.755089 -410.3501 0 1273600 -410.35017 -410.35017 -0.33094748 -0.37057237 -0.57530453 -0.046965525 -410.35017 0 1273700 -410.35017 -410.35017 0.63182681 0.6002016 0.6180756 0.67720324 -410.35017 0 1273800 -410.35017 -410.35017 0.012480935 0.0058812444 0.016136977 0.015424583 -410.35017 0 1273900 -410.35017 -410.35017 7.0378987e-08 7.2936851e-07 6.2525365e-06 -6.7707681e-06 -410.35017 0 1274000 -410.35017 -410.35017 -7.2159883e-08 -7.2995751e-09 -3.2459641e-08 -1.7672043e-07 -410.35017 0 1274098 -410.35017 -410.35017 -4.4170013e-09 1.4689969e-09 -7.6377066e-09 -7.0822941e-09 -410.35017 0 Loop time of 0.594198 on 1 procs for 544 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 = -410.350101616 -410.350170026 -410.350170026 Force two-norm initial, final = 0.0736389 9.61505e-12 Force max component initial, final = 0.0519803 6.53461e-12 Final line search alpha, max atom move = 1 6.53461e-12 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5178 | 0.5178 | 0.5178 | 0.0 | 87.14 Neigh | 0.0044208 | 0.0044208 | 0.0044208 | 0.0 | 0.74 Comm | 0.016594 | 0.016594 | 0.016594 | 0.0 | 2.79 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.10 Other | | 0.0547 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274098 -410.32002 -410.32002 75.822598 -131.31508 2.7987877 355.98408 -410.32002 0 1274100 -410.32007 -410.32007 30.51824 63.062516 60.208833 -31.71663 -410.32007 0 1274200 -410.32072 -410.32072 1.8010075 2.8205186 0.32298228 2.2595215 -410.32072 0 1274300 -410.32072 -410.32072 1.2531952 2.7913541 0.2858269 0.68240454 -410.32072 0 1274400 -410.32072 -410.32072 0.35943538 0.66280604 0.17416877 0.24133132 -410.32072 0 1274500 -410.32072 -410.32072 -0.018271817 -0.22894732 -0.090195351 0.26432722 -410.32072 0 1274600 -410.32072 -410.32072 -0.010927269 0.096574106 -0.025137958 -0.10421795 -410.32072 0 1274700 -410.32072 -410.32072 -0.0062708513 -0.0012382418 0.097857299 -0.11543161 -410.32072 0 1274800 -410.32072 -410.32072 -0.0071000457 -0.0016067562 -0.020909123 0.001215742 -410.32072 0 1274810 -410.32072 -410.32072 0.012762589 0.0015142518 -0.0030835328 0.039857047 -410.32072 0 Loop time of 0.781688 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 = -410.320015635 -410.320716061 -410.320716061 Force two-norm initial, final = 0.342342 3.43684e-05 Force max component initial, final = 0.304571 3.40965e-05 Final line search alpha, max atom move = 1 3.40965e-05 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67091 | 0.67091 | 0.67091 | 0.0 | 85.83 Neigh | 0.016238 | 0.016238 | 0.016238 | 0.0 | 2.08 Comm | 0.022495 | 0.022495 | 0.022495 | 0.0 | 2.88 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.10 Other | | 0.07112 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 1274810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274810 -410.26974 -410.26974 136.51754 -204.74621 23.4468 590.85202 -410.26974 0 1274900 -410.27151 -410.27151 -4.3262227 -5.4250994 -3.2566433 -4.2969255 -410.27151 0 1275000 -410.27152 -410.27152 -5.8575913 -3.600959 -10.909706 -3.0621084 -410.27152 0 1275100 -410.27152 -410.27152 -2.092855 -3.0101825 -0.16288935 -3.1054931 -410.27152 0 1275200 -410.27152 -410.27152 -0.025318366 0.047349387 0.10194148 -0.22524597 -410.27152 0 1275300 -410.27152 -410.27152 -0.016693878 -0.01027474 -0.021177649 -0.018629245 -410.27152 0 1275400 -410.27152 -410.27152 -0.0021266294 -0.0025268463 -0.0020132132 -0.0018398288 -410.27152 0 1275500 -410.27152 -410.27152 3.1168936e-05 -9.6878345e-05 0.00010807429 8.2310864e-05 -410.27152 0 1275600 -410.27152 -410.27152 3.8768909e-08 7.7133204e-08 9.3795892e-09 2.9793933e-08 -410.27152 0 1275673 -410.27152 -410.27152 1.2355283e-08 1.3487362e-08 1.494446e-08 8.6340277e-09 -410.27152 0 Loop time of 0.929736 on 1 procs for 863 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.269741924 -410.271517556 -410.271517556 Force two-norm initial, final = 0.563387 2.17116e-11 Force max component initial, final = 0.505548 1.27877e-11 Final line search alpha, max atom move = 1 1.27877e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79018 | 0.79018 | 0.79018 | 0.0 | 84.99 Neigh | 0.027703 | 0.027703 | 0.027703 | 0.0 | 2.98 Comm | 0.027386 | 0.027386 | 0.027386 | 0.0 | 2.95 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.09 Other | | 0.08342 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 1275673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275673 -410.20594 -410.20594 178.6074 -253.01259 45.306379 743.52841 -410.20594 0 1275700 -410.20846 -410.20846 -26.929388 -26.147508 -29.15806 -25.482596 -410.20846 0 1275800 -410.20866 -410.20866 1.496576 1.2152937 -0.5496248 3.8240592 -410.20866 0 1275900 -410.20866 -410.20866 2.2983279 0.83049739 2.5088063 3.5556799 -410.20866 0 1276000 -410.20866 -410.20866 1.3470539 -0.76060841 2.8208988 1.9808714 -410.20866 0 1276100 -410.20867 -410.20867 -0.22153787 -0.25017059 -0.2879243 -0.12651873 -410.20867 0 1276200 -410.20867 -410.20867 -0.0014425943 -0.00037094414 -0.0029463617 -0.0010104771 -410.20867 0 1276300 -410.20867 -410.20867 -2.607185e-05 -6.6506901e-05 -3.421081e-05 2.2502161e-05 -410.20867 0 1276400 -410.20867 -410.20867 -4.5746871e-07 2.8552951e-06 1.1037401e-06 -5.3314413e-06 -410.20867 0 1276409 -410.20867 -410.20867 9.0382901e-09 1.3374066e-08 5.9768109e-09 7.7639931e-09 -410.20867 0 Loop time of 0.834711 on 1 procs for 736 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.205936575 -410.208669467 -410.208669467 Force two-norm initial, final = 0.708587 4.62672e-10 Force max component initial, final = 0.63625 1.23538e-10 Final line search alpha, max atom move = 1 1.23538e-10 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70835 | 0.70835 | 0.70835 | 0.0 | 84.86 Neigh | 0.025377 | 0.025377 | 0.025377 | 0.0 | 3.04 Comm | 0.024215 | 0.024215 | 0.024215 | 0.0 | 2.90 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.10 Other | | 0.07581 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1276409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276409 -410.13544 -410.13544 207.66718 -267.26373 63.610873 826.65438 -410.13544 0 1276500 -410.1387 -410.1387 17.342297 21.739519 7.3377723 22.949598 -410.1387 0 1276600 -410.13872 -410.13872 3.1361424 1.9380534 3.9305965 3.5397773 -410.13872 0 1276700 -410.13872 -410.13872 3.0634287 5.7494534 -0.21545363 3.6562864 -410.13872 0 1276800 -410.13872 -410.13872 1.3656102 2.4913537 0.43126523 1.1742118 -410.13872 0 1276900 -410.13872 -410.13872 0.35351079 0.71828871 0.10573718 0.23650648 -410.13872 0 1277000 -410.13872 -410.13872 0.17644555 -0.11239733 0.29369779 0.3480362 -410.13872 0 1277100 -410.13872 -410.13872 0.081355392 -0.056599903 0.13970764 0.16095843 -410.13872 0 1277200 -410.13872 -410.13872 3.3537206e-06 -0.00071074767 0.00077631237 -5.5503534e-05 -410.13872 0 1277300 -410.13872 -410.13872 -5.2169035e-05 1.103e-05 -0.0001083402 -5.9196903e-05 -410.13872 0 1277400 -410.13872 -410.13872 -4.7681451e-08 3.2415022e-07 4.8257253e-07 -9.4976711e-07 -410.13872 0 1277470 -410.13872 -410.13872 2.2559656e-09 -1.5138336e-08 -3.3254144e-08 5.5160377e-08 -410.13872 0 Loop time of 1.19507 on 1 procs for 1061 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.135440814 -410.138724917 -410.138724917 Force two-norm initial, final = 0.784682 5.85149e-11 Force max component initial, final = 0.70748 4.71988e-11 Final line search alpha, max atom move = 1 4.71988e-11 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0137 | 1.0137 | 1.0137 | 0.0 | 84.82 Neigh | 0.038157 | 0.038157 | 0.038157 | 0.0 | 3.19 Comm | 0.03452 | 0.03452 | 0.03452 | 0.0 | 2.89 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.001152 | 0.001152 | 0.001152 | 0.0 | 0.10 Other | | 0.1074 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 73 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277470 -410.18487 -410.18487 -196.42202 -37.908669 11.774837 -563.13224 -410.18487 0 1277500 -410.18628 -410.18628 -63.293979 -121.01318 -22.169519 -46.699232 -410.18628 0 1277600 -410.18639 -410.18639 0.7288743 5.0514461 -5.8604426 2.9956194 -410.18639 0 1277700 -410.18639 -410.18639 0.72684403 0.58578531 0.81155445 0.78319233 -410.18639 0 1277800 -410.18639 -410.18639 0.0066827232 0.035290694 0.00068447885 -0.015927003 -410.18639 0 1277900 -410.18639 -410.18639 -4.4805493e-05 -2.6254103e-05 -6.4481466e-05 -4.368091e-05 -410.18639 0 1277937 -410.18639 -410.18639 1.3906932e-07 5.8627575e-07 -1.6178083e-07 -7.2869647e-09 -410.18639 0 Loop time of 0.527218 on 1 procs for 467 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.184871278 -410.186386044 -410.186386044 Force two-norm initial, final = 0.507851 1.19193e-08 Force max component initial, final = 0.482027 3.46189e-09 Final line search alpha, max atom move = 1 3.46189e-09 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43965 | 0.43965 | 0.43965 | 0.0 | 83.39 Neigh | 0.025282 | 0.025282 | 0.025282 | 0.0 | 4.80 Comm | 0.015472 | 0.015472 | 0.015472 | 0.0 | 2.93 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.09 Other | | 0.04625 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277937 -410.11586 -410.11586 213.68637 -261.75449 102.16827 800.64533 -410.11586 0 1278000 -410.11882 -410.11882 -10.754453 -20.580539 17.966125 -29.648943 -410.11882 0 1278100 -410.11888 -410.11888 2.6087951 2.4089104 2.3456119 3.0718631 -410.11888 0 1278200 -410.11888 -410.11888 0.060030605 0.14546855 -0.0086900925 0.043313359 -410.11888 0 1278300 -410.11888 -410.11888 0.00018829166 0.0061154105 -0.0065939842 0.0010434486 -410.11888 0 1278400 -410.11888 -410.11888 7.6781646e-06 -6.2616085e-05 6.2313302e-05 2.3337277e-05 -410.11888 0 1278500 -410.11888 -410.11888 4.0633305e-08 -2.8357569e-08 6.4394503e-08 8.5862982e-08 -410.11888 0 1278543 -410.11888 -410.11888 9.0632969e-11 1.7666721e-09 9.759956e-10 -2.4707688e-09 -410.11888 0 Loop time of 0.648245 on 1 procs for 606 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.115855761 -410.118882906 -410.118882906 Force two-norm initial, final = 0.763246 3.58424e-12 Force max component initial, final = 0.685223 2.11421e-12 Final line search alpha, max atom move = 1 2.11421e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53731 | 0.53731 | 0.53731 | 0.0 | 82.89 Neigh | 0.035264 | 0.035264 | 0.035264 | 0.0 | 5.44 Comm | 0.019513 | 0.019513 | 0.019513 | 0.0 | 3.01 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.10 Other | | 0.05539 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1278543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278543 -410.05144 -410.05144 228.71802 -213.98734 102.22879 797.91261 -410.05144 0 1278600 -410.05423 -410.05423 5.2793333 27.368517 -20.100844 8.5703273 -410.05423 0 1278700 -410.0543 -410.0543 -1.6601773 -1.1153517 -2.6230586 -1.2421216 -410.0543 0 1278800 -410.0543 -410.0543 -0.27988583 -0.36688695 -0.15976459 -0.31300594 -410.0543 0 1278900 -410.0543 -410.0543 -0.00014953092 -0.0077738198 0.00092978923 0.0063954378 -410.0543 0 1278947 -410.0543 -410.0543 -0.020764278 -0.026625297 -0.018286298 -0.017381239 -410.0543 0 Loop time of 0.465848 on 1 procs for 404 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.051437763 -410.054301148 -410.054301148 Force two-norm initial, final = 0.74779 3.14374e-05 Force max component initial, final = 0.683 2.27994e-05 Final line search alpha, max atom move = 1 2.27994e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38138 | 0.38138 | 0.38138 | 0.0 | 81.87 Neigh | 0.0293 | 0.0293 | 0.0293 | 0.0 | 6.29 Comm | 0.014065 | 0.014065 | 0.014065 | 0.0 | 3.02 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.10 Other | | 0.04057 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1278947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278947 -409.99459 -409.99459 235.9019 -136.17305 96.081426 747.79733 -409.99459 0 1279000 -409.99695 -409.99695 12.290936 9.6761793 17.86537 9.3312596 -409.99695 0 1279100 -409.99699 -409.99699 -0.097315581 1.5277275 -0.26490855 -1.5547657 -409.99699 0 1279200 -409.99699 -409.99699 -0.1149105 -0.41728723 0.15549383 -0.082938098 -409.99699 0 1279300 -409.99699 -409.99699 0.008054565 0.19333692 -0.047820009 -0.12135321 -409.99699 0 1279400 -409.99699 -409.99699 0.0053003968 0.0023795236 0.0074694557 0.0060522111 -409.99699 0 1279500 -409.99699 -409.99699 6.9649083e-07 -1.3879966e-06 -7.6780636e-07 4.2452754e-06 -409.99699 0 1279600 -409.99699 -409.99699 2.549514e-08 3.1145844e-08 7.4059348e-08 -2.8719772e-08 -409.99699 0 1279649 -409.99699 -409.99699 -5.8953947e-09 -6.88479e-09 -6.7787835e-09 -4.0226107e-09 -409.99699 0 Loop time of 0.78666 on 1 procs for 702 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.994586127 -409.996993179 -409.996993179 Force two-norm initial, final = 0.687444 1.06175e-11 Force max component initial, final = 0.640222 5.89628e-12 Final line search alpha, max atom move = 1 5.89628e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66534 | 0.66534 | 0.66534 | 0.0 | 84.58 Neigh | 0.028029 | 0.028029 | 0.028029 | 0.0 | 3.56 Comm | 0.022835 | 0.022835 | 0.022835 | 0.0 | 2.90 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.09 Other | | 0.06957 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4225 ave 4225 max 4225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 53 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279649 -409.94799 -409.94799 226.22591 -57.102096 83.939201 651.84064 -409.94799 0 1279700 -409.94971 -409.94971 -11.285104 -36.480385 18.541071 -15.915999 -409.94971 0 1279800 -409.94976 -409.94976 1.4390863 -0.99040904 3.6415155 1.6661526 -409.94976 0 1279900 -409.94976 -409.94976 3.6136322 2.0337345 1.8886644 6.9184976 -409.94976 0 1280000 -409.94976 -409.94976 1.2270485 0.95708547 1.7031809 1.0208791 -409.94976 0 1280100 -409.94976 -409.94976 -0.42709853 0.0020164943 -1.0250758 -0.25823625 -409.94976 0 1280200 -409.94976 -409.94976 -0.024168651 -0.028745516 -0.013010339 -0.030750099 -409.94976 0 1280300 -409.94976 -409.94976 -0.010385118 -0.019353596 0.0070094303 -0.018811187 -409.94976 0 1280400 -409.94976 -409.94976 -3.0234088e-06 0.00022138222 5.2785115e-05 -0.00028323756 -409.94976 0 1280500 -409.94976 -409.94976 -1.6349681e-09 9.7136821e-10 -1.846537e-09 -4.0297356e-09 -409.94976 0 1280528 -409.94976 -409.94976 6.7073749e-10 -2.8582192e-09 -2.1617251e-09 7.0321567e-09 -409.94976 0 Loop time of 0.967894 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 = -409.947991799 -409.949761969 -409.949761969 Force two-norm initial, final = 0.591146 1.32185e-11 Force max component initial, final = 0.558179 6.02133e-12 Final line search alpha, max atom move = 1 6.02133e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82984 | 0.82984 | 0.82984 | 0.0 | 85.74 Neigh | 0.023126 | 0.023126 | 0.023126 | 0.0 | 2.39 Comm | 0.027721 | 0.027721 | 0.027721 | 0.0 | 2.86 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.09 Other | | 0.08613 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 1280528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280528 -409.91291 -409.91291 189.47659 -14.861674 64.39082 518.90062 -409.91291 0 1280600 -409.91396 -409.91396 -6.9847556 -6.1589356 -7.5603326 -7.2349986 -409.91396 0 1280700 -409.91399 -409.91399 -0.2460415 -1.2661553 -1.5312413 2.059272 -409.91399 0 1280800 -409.91399 -409.91399 -0.41216691 -0.51004048 0.067801622 -0.79426186 -409.91399 0 1280900 -409.91399 -409.91399 -0.81091198 -0.87255204 -0.57802361 -0.98216031 -409.91399 0 1281000 -409.91399 -409.91399 0.0067716724 0.033654908 0.058014224 -0.071354114 -409.91399 0 1281032 -409.91399 -409.91399 0.075127983 0.11176337 0.13261588 -0.018995305 -409.91399 0 Loop time of 0.577876 on 1 procs for 504 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.912905186 -409.913990603 -409.913990603 Force two-norm initial, final = 0.46763 0.000152125 Force max component initial, final = 0.444425 0.000113601 Final line search alpha, max atom move = 1 0.000113601 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48204 | 0.48204 | 0.48204 | 0.0 | 83.42 Neigh | 0.028032 | 0.028032 | 0.028032 | 0.0 | 4.85 Comm | 0.01692 | 0.01692 | 0.01692 | 0.0 | 2.93 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.09 Other | | 0.05028 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1281032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281032 -409.88974 -409.88974 132.07781 -10.790805 40.926021 366.09821 -409.88974 0 1281100 -409.89023 -409.89023 -13.378076 4.1612793 -22.201749 -22.093759 -409.89023 0 1281200 -409.89025 -409.89025 -0.20326728 0.86918278 -2.5903093 1.1113247 -409.89025 0 1281300 -409.89025 -409.89025 0.74449945 1.1521769 0.40435125 0.67697023 -409.89025 0 1281400 -409.89025 -409.89025 -0.12555566 0.085053059 -0.16258613 -0.29913392 -409.89025 0 1281500 -409.89025 -409.89025 4.1918474e-05 3.0369136e-05 -0.00014562807 0.00024101436 -409.89025 0 1281600 -409.89025 -409.89025 2.2437319e-06 -1.5018566e-06 2.877899e-05 -2.0545938e-05 -409.89025 0 1281700 -409.89025 -409.89025 9.4184269e-09 2.6999036e-08 6.0430334e-09 -4.7867888e-09 -409.89025 0 1281727 -409.89025 -409.89025 -4.5876592e-09 -4.8310338e-08 -9.0853819e-09 4.3632743e-08 -409.89025 0 Loop time of 0.774598 on 1 procs for 695 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.88974122 -409.890247393 -409.890247393 Force two-norm initial, final = 0.327921 5.76422e-11 Force max component initial, final = 0.313604 4.13888e-11 Final line search alpha, max atom move = 1 4.13888e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65908 | 0.65908 | 0.65908 | 0.0 | 85.09 Neigh | 0.023111 | 0.023111 | 0.023111 | 0.0 | 2.98 Comm | 0.022536 | 0.022536 | 0.022536 | 0.0 | 2.91 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.09 Other | | 0.06901 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1281727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281727 -409.8788 -409.8788 76.844724 -1.0311877 20.083369 211.48199 -409.8788 0 1281800 -409.87894 -409.87894 2.3133995 2.3443164 -0.33994949 4.9358318 -409.87894 0 1281900 -409.87894 -409.87894 0.86005263 1.0321451 1.6218194 -0.073806641 -409.87894 0 1282000 -409.87894 -409.87894 0.44088915 0.86054582 0.4458471 0.016274527 -409.87894 0 1282100 -409.87894 -409.87894 -0.11961346 0.68061717 0.13532002 -1.1747776 -409.87894 0 1282200 -409.87894 -409.87894 0.0077636359 0.0031939173 0.0092094645 0.010887526 -409.87894 0 1282300 -409.87894 -409.87894 0.00016663185 0.00029677979 0.00026290971 -5.9793957e-05 -409.87894 0 1282314 -409.87894 -409.87894 0.00014877413 -9.8596973e-06 0.0002820043 0.0001741778 -409.87894 0 Loop time of 0.654505 on 1 procs for 587 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.878797085 -409.878940125 -409.878940125 Force two-norm initial, final = 0.187163 2.84992e-07 Force max component initial, final = 0.181179 2.41614e-07 Final line search alpha, max atom move = 1 2.41614e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56324 | 0.56324 | 0.56324 | 0.0 | 86.06 Neigh | 0.012772 | 0.012772 | 0.012772 | 0.0 | 1.95 Comm | 0.018703 | 0.018703 | 0.018703 | 0.0 | 2.86 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.10 Other | | 0.05903 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1282314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282314 -409.88028 -409.88028 31.893926 32.070193 3.7203006 59.891283 -409.88028 0 1282400 -409.8803 -409.8803 2.1363648 4.0169665 1.3583204 1.0338075 -409.8803 0 1282500 -409.8803 -409.8803 0.24025241 0.023971304 0.21623244 0.48055349 -409.8803 0 1282600 -409.8803 -409.8803 0.10829235 0.20819812 0.048364533 0.0683144 -409.8803 0 1282700 -409.8803 -409.8803 0.00021568807 0.0029479745 -0.00092406004 -0.0013768502 -409.8803 0 1282800 -409.8803 -409.8803 3.1252529e-06 2.5683886e-06 3.4141153e-06 3.3932548e-06 -409.8803 0 1282900 -409.8803 -409.8803 2.3573369e-07 1.5452227e-07 2.1986877e-07 3.3281005e-07 -409.8803 0 1282914 -409.8803 -409.8803 -1.3217815e-08 -4.2576423e-09 -3.1967932e-09 -3.219901e-08 -409.8803 0 Loop time of 0.643592 on 1 procs for 600 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.880284381 -409.880298472 -409.880298472 Force two-norm initial, final = 0.059925 3.4894e-11 Force max component initial, final = 0.0513127 2.75869e-11 Final line search alpha, max atom move = 1 2.75869e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56401 | 0.56401 | 0.56401 | 0.0 | 87.63 Neigh | 0.0027511 | 0.0027511 | 0.0027511 | 0.0 | 0.43 Comm | 0.017951 | 0.017951 | 0.017951 | 0.0 | 2.79 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.10 Other | | 0.05813 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282914 -409.89386 -409.89386 -21.571247 49.313716 -13.658308 -100.36915 -409.89386 0 1283000 -409.89398 -409.89398 2.0414097 6.562953 -5.892969 5.4542452 -409.89398 0 1283100 -409.89398 -409.89398 -0.23456681 -0.80393484 0.27098359 -0.17074918 -409.89398 0 1283200 -409.89398 -409.89398 -0.0035200999 -9.5508935e-06 -0.044755256 0.034204508 -409.89398 0 1283300 -409.89398 -409.89398 0.0085307896 0.011427792 0.0050542567 0.0091103205 -409.89398 0 1283400 -409.89398 -409.89398 -1.6495148e-06 -1.4974585e-06 -1.5815066e-06 -1.8695793e-06 -409.89398 0 1283455 -409.89398 -409.89398 3.0894958e-09 3.9414221e-08 2.3696573e-08 -5.3842307e-08 -409.89398 0 Loop time of 0.600561 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 = -409.893861607 -409.893978717 -409.893978717 Force two-norm initial, final = 0.108302 6.68147e-11 Force max component initial, final = 0.0859947 4.61319e-11 Final line search alpha, max atom move = 1 4.61319e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51356 | 0.51356 | 0.51356 | 0.0 | 85.51 Neigh | 0.016325 | 0.016325 | 0.016325 | 0.0 | 2.72 Comm | 0.017077 | 0.017077 | 0.017077 | 0.0 | 2.84 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.09 Other | | 0.05293 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 1283455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283455 -409.91887 -409.91887 -91.344566 34.888545 -35.119381 -273.80286 -409.91887 0 1283500 -409.91934 -409.91934 -1.8474913 -3.778507 -1.7744677 0.010500804 -409.91934 0 1283600 -409.91935 -409.91935 0.47940733 -0.60972026 -0.19665833 2.2446006 -409.91935 0 1283700 -409.91935 -409.91935 1.8073672 3.6067586 1.2853325 0.53001035 -409.91935 0 1283800 -409.91935 -409.91935 0.024930279 -0.22134157 0.034287334 0.26184507 -409.91935 0 1283900 -409.91935 -409.91935 0.00095621379 0.0062087797 -0.0021782583 -0.0011618801 -409.91935 0 1284000 -409.91935 -409.91935 0.001130286 0.0018982211 -0.00082749179 0.0023201287 -409.91935 0 1284100 -409.91935 -409.91935 -3.9525398e-06 -1.2542385e-05 -9.5595073e-07 1.6407161e-06 -409.91935 0 1284200 -409.91935 -409.91935 1.2772684e-06 1.3670726e-06 1.0963735e-06 1.3683591e-06 -409.91935 0 1284268 -409.91935 -409.91935 3.3979031e-08 4.2173434e-09 4.2350161e-08 5.5369589e-08 -409.91935 0 Loop time of 0.871369 on 1 procs for 813 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.918870581 -409.919350414 -409.919350414 Force two-norm initial, final = 0.255771 5.99557e-11 Force max component initial, final = 0.234584 4.74396e-11 Final line search alpha, max atom move = 1 4.74396e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75307 | 0.75307 | 0.75307 | 0.0 | 86.42 Neigh | 0.016533 | 0.016533 | 0.016533 | 0.0 | 1.90 Comm | 0.024115 | 0.024115 | 0.024115 | 0.0 | 2.77 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.10 Other | | 0.07665 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1284268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284268 -409.95497 -409.95497 -156.32961 31.529624 -56.198534 -444.31991 -409.95497 0 1284300 -409.956 -409.956 0.64827723 12.523226 26.852948 -37.431342 -409.956 0 1284400 -409.95604 -409.95604 2.5283495 7.8068777 -1.6515205 1.4296913 -409.95604 0 1284500 -409.95604 -409.95604 0.32278954 0.57290219 -0.19055402 0.58602047 -409.95604 0 1284600 -409.95604 -409.95604 0.33796485 0.59295488 0.47922613 -0.058286444 -409.95604 0 1284700 -409.95604 -409.95604 -0.0072659244 -0.034422008 -0.00010943904 0.012733674 -409.95604 0 1284800 -409.95604 -409.95604 -0.0013952298 -0.0019747762 0.00075878222 -0.0029696953 -409.95604 0 1284900 -409.95604 -409.95604 3.1173306e-05 3.6156698e-05 2.6832764e-05 3.0530455e-05 -409.95604 0 1285000 -409.95604 -409.95604 -1.6782893e-07 -3.5156501e-07 -4.1887797e-07 2.6695618e-07 -409.95604 0 1285067 -409.95604 -409.95604 6.7671835e-08 1.2983787e-07 2.8404437e-08 4.4773199e-08 -409.95604 0 Loop time of 0.898566 on 1 procs for 799 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.954965212 -409.956039202 -409.956039202 Force two-norm initial, final = 0.407134 1.20552e-10 Force max component initial, final = 0.380643 1.1121e-10 Final line search alpha, max atom move = 1 1.1121e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77136 | 0.77136 | 0.77136 | 0.0 | 85.84 Neigh | 0.020877 | 0.020877 | 0.020877 | 0.0 | 2.32 Comm | 0.025236 | 0.025236 | 0.025236 | 0.0 | 2.81 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.09 Other | | 0.08007 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1285067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285067 -410.00185 -410.00185 -195.94652 71.791189 -70.587764 -589.04298 -410.00185 0 1285100 -410.00355 -410.00355 22.375305 13.705372 61.833533 -8.4129901 -410.00355 0 1285200 -410.00362 -410.00362 3.6047546 3.8994176 3.9555957 2.9592505 -410.00362 0 1285300 -410.00362 -410.00362 -0.060665395 -0.087162013 -0.16804683 0.073212656 -410.00362 0 1285400 -410.00362 -410.00362 0.50105642 0.70987081 0.20920337 0.58409507 -410.00362 0 1285500 -410.00362 -410.00362 -0.00021130808 -0.00032459922 -0.00020241728 -0.00010690773 -410.00362 0 1285515 -410.00362 -410.00362 5.7097121e-05 -0.00094233532 -0.0001892309 0.0013028576 -410.00362 0 Loop time of 0.536091 on 1 procs for 448 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 = -410.001854152 -410.00362061 -410.00362061 Force two-norm initial, final = 0.538533 1.40258e-06 Force max component initial, final = 0.504552 1.11606e-06 Final line search alpha, max atom move = 1 1.11606e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44108 | 0.44108 | 0.44108 | 0.0 | 82.28 Neigh | 0.032735 | 0.032735 | 0.032735 | 0.0 | 6.11 Comm | 0.015905 | 0.015905 | 0.015905 | 0.0 | 2.97 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.09 Other | | 0.04578 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 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 : 1285515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285515 -410.05836 -410.05836 -212.18881 135.2998 -78.341576 -693.52465 -410.05836 0 1285600 -410.06072 -410.06072 12.206806 30.468343 32.907569 -26.755494 -410.06072 0 1285700 -410.06076 -410.06076 -2.612861 0.66525323 -4.5101306 -3.9937057 -410.06076 0 1285800 -410.06076 -410.06076 0.27042594 1.36015 2.1315534 -2.6804255 -410.06076 0 1285900 -410.06076 -410.06076 -0.021224461 -0.44607766 1.2874674 -0.90506312 -410.06076 0 1286000 -410.06076 -410.06076 0.028691665 0.019847685 0.068049744 -0.0018224349 -410.06076 0 1286047 -410.06076 -410.06076 -0.019269862 -0.011416177 -0.044970403 -0.0014230046 -410.06076 0 Loop time of 0.631253 on 1 procs for 532 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.058360204 -410.060758582 -410.060758582 Force two-norm initial, final = 0.638608 3.98641e-05 Force max component initial, final = 0.59394 3.85061e-05 Final line search alpha, max atom move = 1 3.85061e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51007 | 0.51007 | 0.51007 | 0.0 | 80.80 Neigh | 0.048759 | 0.048759 | 0.048759 | 0.0 | 7.72 Comm | 0.019231 | 0.019231 | 0.019231 | 0.0 | 3.05 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.09 Other | | 0.05253 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286047 -410.12181 -410.12181 -216.17224 187.71977 -82.961011 -753.27548 -410.12181 0 1286100 -410.12459 -410.12459 28.316249 41.506546 -26.681413 70.123613 -410.12459 0 1286200 -410.12465 -410.12465 0.69080219 -0.70977526 1.8857135 0.89646834 -410.12465 0 1286300 -410.12465 -410.12465 1.6105751 -0.23911985 0.25380493 4.8170403 -410.12465 0 1286400 -410.12465 -410.12465 -0.21309735 0.66461701 -3.3952437 2.0913346 -410.12465 0 1286500 -410.12465 -410.12465 0.0016132422 -0.0094618193 0.011582602 0.0027189438 -410.12465 0 1286546 -410.12465 -410.12465 -0.0006806485 -0.00087490407 -0.00040115345 -0.00076588798 -410.12465 0 Loop time of 0.561513 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 = -410.121813563 -410.124651041 -410.124651041 Force two-norm initial, final = 0.70022 1.0547e-06 Force max component initial, final = 0.644985 7.48841e-07 Final line search alpha, max atom move = 1 7.48841e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4538 | 0.4538 | 0.4538 | 0.0 | 80.82 Neigh | 0.044488 | 0.044488 | 0.044488 | 0.0 | 7.92 Comm | 0.016929 | 0.016929 | 0.016929 | 0.0 | 3.01 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.09 Other | | 0.04567 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1286546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286546 -410.188 -410.188 -211.23284 217.98173 -84.612326 -767.06794 -410.188 0 1286600 -410.19089 -410.19089 -3.0979915 60.41158 24.857805 -94.56336 -410.19089 0 1286700 -410.19096 -410.19096 -1.6944149 0.54700899 -1.5617941 -4.0684596 -410.19096 0 1286800 -410.19096 -410.19096 -0.39961125 -0.88077377 -0.5236364 0.20557641 -410.19096 0 1286900 -410.19096 -410.19096 -1.0664034 -1.2695211 -0.67271659 -1.2569726 -410.19096 0 1287000 -410.19096 -410.19096 -0.028893109 -0.042268528 -0.013172107 -0.031238691 -410.19096 0 1287100 -410.19096 -410.19096 -0.00047682744 -0.00054988621 -0.00090989134 2.9295234e-05 -410.19096 0 1287112 -410.19096 -410.19096 -0.0015971314 -0.0011788029 -0.0014348791 -0.0021777123 -410.19096 0 Loop time of 0.637535 on 1 procs for 566 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.187995411 -410.190957471 -410.190957471 Force two-norm initial, final = 0.7184 2.72321e-06 Force max component initial, final = 0.656666 1.86463e-06 Final line search alpha, max atom move = 1 1.86463e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54219 | 0.54219 | 0.54219 | 0.0 | 85.05 Neigh | 0.020522 | 0.020522 | 0.020522 | 0.0 | 3.22 Comm | 0.018166 | 0.018166 | 0.018166 | 0.0 | 2.85 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.10 Other | | 0.05591 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287112 -410.2513 -410.2513 -192.29141 230.35125 -80.198313 -727.02716 -410.2513 0 1287200 -410.25394 -410.25394 -5.1648501 7.8613258 3.172013 -26.527889 -410.25394 0 1287300 -410.25395 -410.25395 -1.3686188 -0.95002581 0.28162858 -3.4374591 -410.25395 0 1287400 -410.25395 -410.25395 -0.19292664 -0.92158588 0.071993857 0.27081209 -410.25395 0 1287500 -410.25395 -410.25395 -0.19302234 -0.49569972 -0.069703163 -0.013664144 -410.25395 0 1287600 -410.25395 -410.25395 -0.0011214775 0.00062993443 -0.001258044 -0.0027363228 -410.25395 0 1287700 -410.25395 -410.25395 -0.00030929559 -0.00024792388 -0.00064725321 -3.2709672e-05 -410.25395 0 1287800 -410.25395 -410.25395 -2.978112e-05 -0.00010252523 6.0947477e-05 -4.7765607e-05 -410.25395 0 1287900 -410.25395 -410.25395 2.0682462e-07 1.8350254e-07 2.9318336e-07 1.4378796e-07 -410.25395 0 1287923 -410.25395 -410.25395 -1.1362426e-09 -3.7497247e-09 1.2650573e-09 -9.240605e-10 -410.25395 0 Loop time of 0.932007 on 1 procs for 811 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.251295198 -410.25394887 -410.25394887 Force two-norm initial, final = 0.685746 1.01303e-11 Force max component initial, final = 0.622272 3.20809e-12 Final line search alpha, max atom move = 1 3.20809e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79409 | 0.79409 | 0.79409 | 0.0 | 85.20 Neigh | 0.027495 | 0.027495 | 0.027495 | 0.0 | 2.95 Comm | 0.026297 | 0.026297 | 0.026297 | 0.0 | 2.82 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.09 Other | | 0.08309 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1287923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287923 -410.30492 -410.30492 -155.06338 221.53552 -68.976974 -617.74868 -410.30492 0 1288000 -410.30677 -410.30677 9.1819808 18.583429 8.6141084 0.34840469 -410.30677 0 1288100 -410.30681 -410.30681 1.22584 3.6719016 -0.23018669 0.23580515 -410.30681 0 1288200 -410.30681 -410.30681 0.29976768 -0.3406244 0.67443851 0.56548892 -410.30681 0 1288227 -410.30681 -410.30681 -0.10076549 -0.16718342 -0.0507004 -0.084412661 -410.30681 0 Loop time of 0.371618 on 1 procs for 304 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.304921173 -410.306807305 -410.306807305 Force two-norm initial, final = 0.588464 0.000205457 Force max component initial, final = 0.528651 0.000143016 Final line search alpha, max atom move = 1 0.000143016 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29051 | 0.29051 | 0.29051 | 0.0 | 78.17 Neigh | 0.039438 | 0.039438 | 0.039438 | 0.0 | 10.61 Comm | 0.011652 | 0.011652 | 0.011652 | 0.0 | 3.14 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.09 Other | | 0.02963 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288227 -410.34159 -410.34159 -97.859633 186.52625 -53.147117 -426.95803 -410.34159 0 1288300 -410.34245 -410.34245 -35.117159 -60.759337 -13.081216 -31.510924 -410.34245 0 1288400 -410.34247 -410.34247 0.13591859 -0.74233939 -1.889185 3.0392802 -410.34247 0 1288500 -410.34247 -410.34247 0.030064442 -0.081724659 0.11565985 0.056258132 -410.34247 0 1288600 -410.34247 -410.34247 -1.5439614e-05 0.00050846602 0.00067070484 -0.0012254897 -410.34247 0 1288693 -410.34247 -410.34247 1.1124084e-07 -2.9399081e-07 -3.2331184e-07 9.5102518e-07 -410.34247 0 Loop time of 0.508381 on 1 procs for 466 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.341593734 -410.342471332 -410.342471332 Force two-norm initial, final = 0.416356 1.65034e-09 Force max component initial, final = 0.36533 8.13871e-10 Final line search alpha, max atom move = 1 8.13871e-10 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4243 | 0.4243 | 0.4243 | 0.0 | 83.46 Neigh | 0.026388 | 0.026388 | 0.026388 | 0.0 | 5.19 Comm | 0.014699 | 0.014699 | 0.014699 | 0.0 | 2.89 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.09 Other | | 0.04245 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288693 -410.35515 -410.35515 -24.867386 123.94176 -36.609534 -161.93438 -410.35515 0 1288700 -410.35524 -410.35524 5.8253992 -30.463882 28.781995 19.158084 -410.35524 0 1288800 -410.35529 -410.35529 -5.2377083 -10.96729 1.6330674 -6.3789027 -410.35529 0 1288900 -410.35529 -410.35529 -0.52792342 0.068959525 -1.2629739 -0.38975584 -410.35529 0 1289000 -410.35529 -410.35529 -0.11530993 -0.45465182 0.34362282 -0.23490079 -410.35529 0 1289100 -410.35529 -410.35529 -0.17276618 -0.17492909 -0.25674548 -0.086623964 -410.35529 0 1289200 -410.35529 -410.35529 7.2435413e-06 1.7941026e-05 -2.5996351e-05 2.978595e-05 -410.35529 0 1289300 -410.35529 -410.35529 1.4088229e-06 6.0199501e-07 1.1588245e-06 2.465649e-06 -410.35529 0 1289400 -410.35529 -410.35529 -3.4648164e-09 -7.225536e-09 1.8954429e-09 -5.0643561e-09 -410.35529 0 1289429 -410.35529 -410.35529 3.8673034e-09 1.2403432e-08 4.7671107e-09 -5.5686324e-09 -410.35529 0 Loop time of 0.775744 on 1 procs for 736 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355146391 -410.355286187 -410.355286187 Force two-norm initial, final = 0.18217 1.29375e-11 Force max component initial, final = 0.138549 1.06108e-11 Final line search alpha, max atom move = 1 1.06108e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6747 | 0.6747 | 0.6747 | 0.0 | 86.97 Neigh | 0.011753 | 0.011753 | 0.011753 | 0.0 | 1.52 Comm | 0.021049 | 0.021049 | 0.021049 | 0.0 | 2.71 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.10 Other | | 0.06731 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289429 -410.34264 -410.34264 54.187839 39.997659 -21.67475 144.24061 -410.34264 0 1289500 -410.34281 -410.34281 -0.63940852 0.25069131 0.072895574 -2.2418124 -410.34281 0 1289600 -410.34281 -410.34281 0.4399054 0.46145771 0.31660038 0.54165812 -410.34281 0 1289700 -410.34281 -410.34281 -0.010703531 -0.0025710457 -0.072408285 0.042868738 -410.34281 0 1289800 -410.34281 -410.34281 0.00026907131 -0.0077865433 0.0081921509 0.00040160625 -410.34281 0 1289900 -410.34281 -410.34281 4.6923377e-08 6.8661676e-07 -5.0454844e-07 -4.1298194e-08 -410.34281 0 1289946 -410.34281 -410.34281 3.1185574e-09 2.4072279e-09 5.2129126e-09 1.7355317e-09 -410.34281 0 Loop time of 0.613764 on 1 procs for 517 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.342636248 -410.342812248 -410.342812248 Force two-norm initial, final = 0.140977 1.05251e-11 Force max component initial, final = 0.123408 4.4603e-12 Final line search alpha, max atom move = 1 4.4603e-12 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52559 | 0.52559 | 0.52559 | 0.0 | 85.63 Neigh | 0.015126 | 0.015126 | 0.015126 | 0.0 | 2.46 Comm | 0.01776 | 0.01776 | 0.01776 | 0.0 | 2.89 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.09 Other | | 0.05462 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289946 -410.3055 -410.3055 125.85121 -53.777246 -8.9063 440.23717 -410.3055 0 1290000 -410.30652 -410.30652 -3.7158197 -3.9194637 -6.7500782 -0.47791729 -410.30652 0 1290100 -410.30655 -410.30655 0.79352644 1.0770193 1.0328903 0.27066968 -410.30655 0 1290200 -410.30655 -410.30655 1.1133149 0.75640247 1.5187657 1.0647765 -410.30655 0 1290300 -410.30655 -410.30655 -2.1188385 -3.4308959 -1.2699106 -1.655709 -410.30655 0 1290400 -410.30655 -410.30655 -0.074729655 -0.65347841 0.13550703 0.29378241 -410.30655 0 1290500 -410.30655 -410.30655 -0.0085802208 0.0040055676 -0.041153587 0.011407356 -410.30655 0 1290600 -410.30655 -410.30655 -0.00050749992 -0.00011590904 -0.00056698903 -0.00083960169 -410.30655 0 1290675 -410.30655 -410.30655 -4.603163e-06 -4.0153439e-06 -5.6403608e-06 -4.1537842e-06 -410.30655 0 Loop time of 0.811404 on 1 procs for 729 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.305499464 -410.306552282 -410.306552282 Force two-norm initial, final = 0.40266 1.53096e-07 Force max component initial, final = 0.376669 3.21645e-08 Final line search alpha, max atom move = 1 3.21645e-08 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69735 | 0.69735 | 0.69735 | 0.0 | 85.94 Neigh | 0.020376 | 0.020376 | 0.020376 | 0.0 | 2.51 Comm | 0.022562 | 0.022562 | 0.022562 | 0.0 | 2.78 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.09 Other | | 0.07023 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290675 -410.24876 -410.24876 177.32138 -145.41287 1.800307 675.57669 -410.24876 0 1290700 -410.25088 -410.25088 -9.8768603 -16.141362 -11.350757 -2.1384616 -410.25088 0 1290800 -410.25106 -410.25106 0.40330463 2.5089969 0.273713 -1.572796 -410.25106 0 1290900 -410.25106 -410.25106 -0.1411103 -0.19198558 -0.77631686 0.54497154 -410.25106 0 1291000 -410.25106 -410.25106 -0.0030705255 0.0042816528 -0.010215931 -0.003277298 -410.25106 0 1291100 -410.25106 -410.25106 -6.3178944e-06 2.6026504e-06 -0.00011695651 9.5400178e-05 -410.25106 0 1291200 -410.25106 -410.25106 -1.4043685e-08 -2.5653871e-08 -3.9448756e-08 2.2971571e-08 -410.25106 0 1291300 -410.25106 -410.25106 -6.6824885e-09 -1.5904529e-08 -1.6428841e-08 1.2285905e-08 -410.25106 0 1291345 -410.25106 -410.25106 -1.1728376e-08 -1.170208e-08 4.0989341e-09 -2.7581982e-08 -410.25106 0 Loop time of 0.711318 on 1 procs for 670 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.248763141 -410.251062508 -410.251062508 Force two-norm initial, final = 0.624358 2.60355e-11 Force max component initial, final = 0.578084 2.35975e-11 Final line search alpha, max atom move = 1 2.35975e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59829 | 0.59829 | 0.59829 | 0.0 | 84.11 Neigh | 0.031614 | 0.031614 | 0.031614 | 0.0 | 4.44 Comm | 0.020416 | 0.020416 | 0.020416 | 0.0 | 2.87 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.09 Other | | 0.06024 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1291345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291345 -410.17899 -410.17899 208.28264 -217.34624 13.495307 828.69887 -410.17899 0 1291400 -410.18228 -410.18228 77.610365 82.440293 32.155088 118.23571 -410.18228 0 1291500 -410.18234 -410.18234 -1.295234 1.2150509 -0.56512425 -4.5356286 -410.18234 0 1291600 -410.18234 -410.18234 -0.73232257 -1.1360947 -2.0544734 0.99360046 -410.18234 0 1291700 -410.18234 -410.18234 0.20651199 0.54903074 0.23195288 -0.16144764 -410.18234 0 1291800 -410.18234 -410.18234 -0.0084876793 0.074370624 -0.21214644 0.11231278 -410.18234 0 1291900 -410.18234 -410.18234 -0.00012484775 -0.00035600358 -0.00070754021 0.00068900055 -410.18234 0 1292000 -410.18234 -410.18234 3.7995834e-06 7.3852758e-06 -1.7344217e-05 2.1357692e-05 -410.18234 0 1292100 -410.18234 -410.18234 -1.3631449e-08 -6.0748293e-07 -1.1167497e-06 1.6833382e-06 -410.18234 0 1292188 -410.18234 -410.18234 -2.6414374e-09 2.3643388e-09 -3.3684084e-10 -9.9518101e-09 -410.18234 0 Loop time of 0.999358 on 1 procs for 843 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.178991286 -410.182336872 -410.182336872 Force two-norm initial, final = 0.773128 1.098e-11 Force max component initial, final = 0.709207 8.51505e-12 Final line search alpha, max atom move = 1 8.51505e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8403 | 0.8403 | 0.8403 | 0.0 | 84.08 Neigh | 0.040974 | 0.040974 | 0.040974 | 0.0 | 4.10 Comm | 0.028857 | 0.028857 | 0.028857 | 0.0 | 2.89 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.09 Other | | 0.08813 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 1292188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292188 -410.10275 -410.10275 229.40826 -251.16422 27.884197 911.50479 -410.10275 0 1292200 -410.10608 -410.10608 13.657237 -5.9876256 0.56113392 46.398202 -410.10608 0 1292300 -410.10668 -410.10668 -8.1934685 2.4624589 -9.6731696 -17.369695 -410.10668 0 1292400 -410.10668 -410.10668 0.14656052 0.2501642 0.47550856 -0.28599122 -410.10668 0 1292500 -410.10668 -410.10668 0.03745654 -0.057648184 0.0018591401 0.16815866 -410.10668 0 1292600 -410.10668 -410.10668 -0.021675151 -0.072304755 -0.077520477 0.084799778 -410.10668 0 1292700 -410.10668 -410.10668 -0.0006572922 -0.00066261155 -0.0008937147 -0.00041555036 -410.10668 0 1292800 -410.10668 -410.10668 -1.4296534e-06 3.4249886e-06 -1.8201621e-06 -5.8937869e-06 -410.10668 0 1292900 -410.10668 -410.10668 -9.1190882e-09 -3.3635607e-08 1.9303363e-09 4.3480063e-09 -410.10668 0 1292983 -410.10668 -410.10668 1.671272e-08 2.6907239e-08 -1.104294e-08 3.427386e-08 -410.10668 0 Loop time of 0.910415 on 1 procs for 795 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.102749713 -410.106680091 -410.106680091 Force two-norm initial, final = 0.852798 3.92519e-11 Force max component initial, final = 0.7802 2.93304e-11 Final line search alpha, max atom move = 1 2.93304e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77359 | 0.77359 | 0.77359 | 0.0 | 84.97 Neigh | 0.030223 | 0.030223 | 0.030223 | 0.0 | 3.32 Comm | 0.026057 | 0.026057 | 0.026057 | 0.0 | 2.86 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.10 Other | | 0.07952 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1292983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292983 -410.02612 -410.02612 247.90213 -241.37234 41.600827 943.47789 -410.02612 0 1293000 -410.02971 -410.02971 -14.462676 -47.284025 86.594493 -82.698495 -410.02971 0 1293100 -410.03016 -410.03016 6.6719024 5.3950596 17.160611 -2.5399637 -410.03016 0 1293200 -410.03017 -410.03017 4.9570644 4.1139129 9.4702409 1.2870394 -410.03017 0 1293300 -410.03017 -410.03017 0.063991569 0.076497194 0.031631554 0.083845961 -410.03017 0 1293400 -410.03017 -410.03017 0.0027002577 0.0045937524 -0.0037708557 0.0072778765 -410.03017 0 1293500 -410.03017 -410.03017 0.00028043784 -0.00040909134 0.0011036963 0.00014670855 -410.03017 0 1293600 -410.03017 -410.03017 9.9291576e-05 6.7942081e-05 -1.3654748e-05 0.0002435874 -410.03017 0 1293700 -410.03017 -410.03017 9.2706142e-08 -3.6473185e-08 -4.9942539e-08 3.6453415e-07 -410.03017 0 1293752 -410.03017 -410.03017 6.8161685e-08 -1.7625579e-08 2.0298604e-07 1.9124591e-08 -410.03017 0 Loop time of 0.932321 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 = -410.026123429 -410.030172599 -410.030172599 Force two-norm initial, final = 0.877621 1.89467e-10 Force max component initial, final = 0.807714 1.73805e-10 Final line search alpha, max atom move = 1 1.73805e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77603 | 0.77603 | 0.77603 | 0.0 | 83.24 Neigh | 0.04712 | 0.04712 | 0.04712 | 0.0 | 5.05 Comm | 0.027497 | 0.027497 | 0.027497 | 0.0 | 2.95 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.09 Other | | 0.08064 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293752 -409.95443 -409.95443 260.31401 -198.30301 50.066312 929.17874 -409.95443 0 1293800 -409.95809 -409.95809 -13.142504 -35.07152 -19.304131 14.948141 -409.95809 0 1293900 -409.95819 -409.95819 -0.33822647 -0.36578781 -0.46117795 -0.18771365 -409.95819 0 1294000 -409.95819 -409.95819 0.00070065958 -0.015603657 -0.044089794 0.06179543 -409.95819 0 1294093 -409.95819 -409.95819 -0.0035050457 -0.012967694 -0.0099038631 0.01235642 -409.95819 0 Loop time of 0.415493 on 1 procs for 341 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 = -409.954432616 -409.958189108 -409.958189108 Force two-norm initial, final = 0.85499 2.0496e-05 Force max component initial, final = 0.795635 1.11085e-05 Final line search alpha, max atom move = 1 1.11085e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34074 | 0.34074 | 0.34074 | 0.0 | 82.01 Neigh | 0.026644 | 0.026644 | 0.026644 | 0.0 | 6.41 Comm | 0.012342 | 0.012342 | 0.012342 | 0.0 | 2.97 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.09 Other | | 0.0353 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 1294093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294093 -409.89166 -409.89166 259.88168 -135.97235 50.523105 865.0943 -409.89166 0 1294100 -409.89393 -409.89393 -21.387411 -65.782219 -35.96755 37.587538 -409.89393 0 1294200 -409.89478 -409.89478 -2.8148921 -12.699248 -2.2706813 6.5252527 -409.89478 0 1294300 -409.89479 -409.89479 0.57779642 0.40554396 -0.19320285 1.5210482 -409.89479 0 1294400 -409.89479 -409.89479 -0.06368431 -0.24667611 0.57112884 -0.51550565 -409.89479 0 1294500 -409.89479 -409.89479 0.046706827 0.05967658 0.045634285 0.034809615 -409.89479 0 1294600 -409.89479 -409.89479 0.0045976668 0.026208125 -0.040361253 0.027946128 -409.89479 0 1294700 -409.89479 -409.89479 0.00056931141 0.00074534198 0.0012055891 -0.00024299687 -409.89479 0 1294800 -409.89479 -409.89479 -1.4537435e-06 0.00016583285 -0.00039551641 0.00022532232 -409.89479 0 1294900 -409.89479 -409.89479 -8.3121122e-08 2.1600175e-08 -6.7545087e-08 -2.0341845e-07 -409.89479 0 1295000 -409.89479 -409.89479 1.4400389e-08 4.6019128e-09 1.5507646e-08 2.3091608e-08 -409.89479 0 1295027 -409.89479 -409.89479 -3.6580964e-10 4.3707173e-10 -1.4740499e-09 -6.0450722e-11 -409.89479 0 Loop time of 1.05053 on 1 procs for 934 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.891655802 -409.894791267 -409.894791267 Force two-norm initial, final = 0.786878 2.92578e-12 Force max component initial, final = 0.740925 1.26275e-12 Final line search alpha, max atom move = 1 1.26275e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89721 | 0.89721 | 0.89721 | 0.0 | 85.41 Neigh | 0.030261 | 0.030261 | 0.030261 | 0.0 | 2.88 Comm | 0.029641 | 0.029641 | 0.029641 | 0.0 | 2.82 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.09 Other | | 0.09228 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 1295027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295027 -409.83997 -409.83997 240.62493 -75.310728 43.581878 753.60363 -409.83997 0 1295100 -409.84226 -409.84226 -47.351258 28.709917 -82.800456 -87.963236 -409.84226 0 1295200 -409.84229 -409.84229 -0.37813072 -0.36116126 -0.57220018 -0.20103073 -409.84229 0 1295300 -409.84229 -409.84229 -1.9239538 -0.42006813 -2.2367647 -3.1150284 -409.84229 0 1295400 -409.84229 -409.84229 0.063809666 0.15653616 -0.029730441 0.064623279 -409.84229 0 1295500 -409.84229 -409.84229 0.070907197 0.29595889 -0.17667347 0.093436175 -409.84229 0 1295600 -409.84229 -409.84229 0.057631034 -0.1102955 0.1166036 0.166585 -409.84229 0 1295700 -409.84229 -409.84229 0.038810394 -0.078943485 0.093359082 0.10201558 -409.84229 0 1295800 -409.84229 -409.84229 0.019469148 0.021339242 0.021337515 0.015730685 -409.84229 0 1295900 -409.84229 -409.84229 3.9396011e-05 1.6562987e-05 6.2201354e-05 3.942369e-05 -409.84229 0 1295967 -409.84229 -409.84229 -1.7278715e-08 -3.7550781e-08 -3.4818757e-08 2.0533392e-08 -409.84229 0 Loop time of 1.03017 on 1 procs for 940 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.839966571 -409.842287256 -409.842287256 Force two-norm initial, final = 0.679579 7.44528e-11 Force max component initial, final = 0.645584 3.21777e-11 Final line search alpha, max atom move = 1 3.21777e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88195 | 0.88195 | 0.88195 | 0.0 | 85.61 Neigh | 0.027296 | 0.027296 | 0.027296 | 0.0 | 2.65 Comm | 0.029198 | 0.029198 | 0.029198 | 0.0 | 2.83 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.09 Other | | 0.09055 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4225 ave 4225 max 4225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295967 -409.79996 -409.79996 199.13985 -40.711202 30.556568 607.57418 -409.79996 0 1296000 -409.80136 -409.80136 8.7437205 9.0915622 1.4201875 15.719412 -409.80136 0 1296100 -409.80144 -409.80144 1.783756 2.7937794 0.045665189 2.5118234 -409.80144 0 1296200 -409.80144 -409.80144 0.35613387 0.87806576 0.13957105 0.050764786 -409.80144 0 1296300 -409.80144 -409.80144 0.23529136 0.31857844 0.024708405 0.36258723 -409.80144 0 1296400 -409.80144 -409.80144 0.022770421 0.02805957 0.026685177 0.013566517 -409.80144 0 1296500 -409.80144 -409.80144 0.0016192802 0.0023716017 0.00081917894 0.0016670598 -409.80144 0 1296600 -409.80144 -409.80144 1.2348078e-05 1.3298479e-05 1.0400885e-05 1.3344869e-05 -409.80144 0 1296700 -409.80144 -409.80144 -7.1220099e-08 5.5527031e-08 -9.9420144e-08 -1.6976718e-07 -409.80144 0 1296760 -409.80144 -409.80144 -2.1115175e-09 -2.6982434e-09 -2.8428514e-10 -3.3520239e-09 -409.80144 0 Loop time of 0.91556 on 1 procs for 793 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.799958181 -409.801436322 -409.801436322 Force two-norm initial, final = 0.545302 6.24995e-12 Force max component initial, final = 0.520596 2.87199e-12 Final line search alpha, max atom move = 1 2.87199e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78452 | 0.78452 | 0.78452 | 0.0 | 85.69 Neigh | 0.02245 | 0.02245 | 0.02245 | 0.0 | 2.45 Comm | 0.025685 | 0.025685 | 0.025685 | 0.0 | 2.81 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.09 Other | | 0.08189 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296760 -409.77157 -409.77157 142.72623 -33.091865 16.219332 445.05121 -409.77157 0 1296800 -409.77231 -409.77231 21.623442 23.066801 24.485176 17.318349 -409.77231 0 1296900 -409.77234 -409.77234 -0.2976146 -1.0330566 1.6454225 -1.5052097 -409.77234 0 1297000 -409.77234 -409.77234 -0.59376537 0.6112037 -0.82630145 -1.5661983 -409.77234 0 1297100 -409.77234 -409.77234 -0.50677473 -0.58365641 -0.41850777 -0.51816002 -409.77234 0 1297200 -409.77234 -409.77234 -0.10776844 -0.10109784 -0.23148122 0.0092737484 -409.77234 0 1297300 -409.77234 -409.77234 -0.056762295 -0.13372247 -0.11340038 0.076835963 -409.77234 0 1297400 -409.77234 -409.77234 -0.0543163 -0.063041149 -0.008350289 -0.091557462 -409.77234 0 1297500 -409.77234 -409.77234 0.0010417143 -0.0014544339 -0.00052205959 0.0051016364 -409.77234 0 1297600 -409.77234 -409.77234 -2.4241176e-07 -1.3030462e-06 -1.435535e-06 2.011346e-06 -409.77234 0 1297700 -409.77234 -409.77234 -1.6704607e-09 1.5003281e-09 9.4941631e-09 -1.6005873e-08 -409.77234 0 1297747 -409.77234 -409.77234 -7.6141479e-09 -1.1455145e-08 9.5267807e-10 -1.2339977e-08 -409.77234 0 Loop time of 1.0973 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 = -409.771572954 -409.772339104 -409.772339104 Force two-norm initial, final = 0.398242 1.56438e-11 Force max component initial, final = 0.381408 1.05748e-11 Final line search alpha, max atom move = 1 1.05748e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94783 | 0.94783 | 0.94783 | 0.0 | 86.38 Neigh | 0.019091 | 0.019091 | 0.019091 | 0.0 | 1.74 Comm | 0.030836 | 0.030836 | 0.030836 | 0.0 | 2.81 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.0010707 | 0.0010707 | 0.0010707 | 0.0 | 0.10 Other | | 0.09827 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297747 -409.75521 -409.75521 87.834489 -23.945237 7.053505 280.3952 -409.75521 0 1297800 -409.75547 -409.75547 6.1287048 11.487644 11.319828 -4.4213583 -409.75547 0 1297900 -409.75549 -409.75549 0.57196176 1.5550383 -0.64604576 0.80689272 -409.75549 0 1298000 -409.75549 -409.75549 1.5152937 1.5075073 2.3530378 0.68533611 -409.75549 0 1298100 -409.75549 -409.75549 0.2897347 2.0242745 -1.3609805 0.20591007 -409.75549 0 1298200 -409.75549 -409.75549 0.15290611 0.39611185 -0.09242972 0.15503619 -409.75549 0 1298300 -409.75549 -409.75549 -0.0014108331 0.052759311 -0.037991992 -0.018999819 -409.75549 0 1298329 -409.75549 -409.75549 0.0047495368 0.01100192 -0.00090569593 0.0041523866 -409.75549 0 Loop time of 0.628574 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 = -409.755205657 -409.755485691 -409.755485691 Force two-norm initial, final = 0.249599 1.28302e-05 Force max component initial, final = 0.240329 9.4308e-06 Final line search alpha, max atom move = 1 9.4308e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53788 | 0.53788 | 0.53788 | 0.0 | 85.57 Neigh | 0.017119 | 0.017119 | 0.017119 | 0.0 | 2.72 Comm | 0.017937 | 0.017937 | 0.017937 | 0.0 | 2.85 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.09 Other | | 0.05496 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1298329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298329 -409.75163 -409.75163 45.396336 11.523698 4.410147 120.25516 -409.75163 0 1298400 -409.75167 -409.75167 0.61090361 -2.6217906 3.2635211 1.1909803 -409.75167 0 1298500 -409.75167 -409.75167 -0.027755173 -0.028856867 -0.01443603 -0.039972622 -409.75167 0 1298600 -409.75167 -409.75167 -0.0025033144 -0.0047849854 -0.00532112 0.0025961622 -409.75167 0 1298643 -409.75167 -409.75167 0.00090770803 -0.0025608573 0.0040739124 0.001210069 -409.75167 0 Loop time of 0.350553 on 1 procs for 314 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.751627068 -409.751669247 -409.751669247 Force two-norm initial, final = 0.105906 6.14985e-06 Force max component initial, final = 0.10308 3.49224e-06 Final line search alpha, max atom move = 1 3.49224e-06 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2987 | 0.2987 | 0.2987 | 0.0 | 85.21 Neigh | 0.010115 | 0.010115 | 0.010115 | 0.0 | 2.89 Comm | 0.0099707 | 0.0099707 | 0.0099707 | 0.0 | 2.84 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.10 Other | | 0.03136 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298643 -409.7609 -409.7609 4.5418261 51.947424 3.1481389 -41.470085 -409.7609 0 1298700 -409.76094 -409.76094 -0.79635092 -0.37483956 -3.7382167 1.7240035 -409.76094 0 1298800 -409.76094 -409.76094 -0.31501743 0.9935685 0.55348993 -2.4921107 -409.76094 0 1298900 -409.76094 -409.76094 1.0662998 0.62409779 0.90412117 1.6706805 -409.76094 0 1299000 -409.76094 -409.76094 -0.016279672 -0.030689141 0.0055337069 -0.023683583 -409.76094 0 1299100 -409.76094 -409.76094 0.0091655913 -0.0055496186 0.020442272 0.012604121 -409.76094 0 1299200 -409.76094 -409.76094 5.1040962e-06 5.9161395e-06 4.1319695e-06 5.2641797e-06 -409.76094 0 1299300 -409.76094 -409.76094 3.1545236e-08 7.8446913e-08 1.0510776e-07 -8.8918969e-08 -409.76094 0 1299345 -409.76094 -409.76094 6.6424924e-09 5.1523866e-09 7.9391816e-09 6.8359088e-09 -409.76094 0 Loop time of 0.745317 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 = -409.760897616 -409.760938614 -409.760938614 Force two-norm initial, final = 0.0642376 1.5662e-11 Force max component initial, final = 0.0445298 6.80559e-12 Final line search alpha, max atom move = 1 6.80559e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65347 | 0.65347 | 0.65347 | 0.0 | 87.68 Neigh | 0.0031939 | 0.0031939 | 0.0031939 | 0.0 | 0.43 Comm | 0.020514 | 0.020514 | 0.020514 | 0.0 | 2.75 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.10 Other | | 0.06728 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4246 ave 4246 max 4246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1299345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299345 -409.78202 -409.78202 -52.077408 62.091531 -2.948129 -215.37562 -409.78202 0 1299400 -409.7823 -409.7823 -4.773527 -7.3944327 0.58370121 -7.5098494 -409.7823 0 1299500 -409.78231 -409.78231 -0.78876979 -0.31801792 0.0089441715 -2.0572356 -409.78231 0 1299600 -409.78231 -409.78231 -0.69052782 -2.3868693 -0.54441286 0.85969872 -409.78231 0 1299700 -409.78231 -409.78231 0.051362916 0.049601513 0.043551799 0.060935436 -409.78231 0 1299763 -409.78231 -409.78231 0.047060416 0.056095088 0.059572759 0.025513401 -409.78231 0 Loop time of 0.458775 on 1 procs for 418 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.78201764 -409.782308755 -409.782308755 Force two-norm initial, final = 0.205267 7.93344e-05 Force max component initial, final = 0.184621 5.10636e-05 Final line search alpha, max atom move = 1 5.10636e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38415 | 0.38415 | 0.38415 | 0.0 | 83.73 Neigh | 0.02111 | 0.02111 | 0.02111 | 0.0 | 4.60 Comm | 0.013541 | 0.013541 | 0.013541 | 0.0 | 2.95 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.09 Other | | 0.03948 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1299763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299763 -409.81398 -409.81398 -122.81122 49.346029 -15.70835 -402.07135 -409.81398 0 1299800 -409.81477 -409.81477 -5.4980392 -25.405404 13.933331 -5.0220443 -409.81477 0 1299900 -409.81481 -409.81481 2.2248645 -1.0151177 1.2047918 6.4849194 -409.81481 0 1300000 -409.81481 -409.81481 -0.19949789 0.70421955 -1.0469451 -0.2557681 -409.81481 0 1300100 -409.81481 -409.81481 -0.074881107 0.17652637 0.11848342 -0.51965311 -409.81481 0 1300200 -409.81481 -409.81481 -0.0048292278 -0.014581011 -0.01143948 0.011532807 -409.81481 0 1300300 -409.81481 -409.81481 -0.0010033874 0.00034337814 -0.0019161261 -0.0014374144 -409.81481 0 1300400 -409.81481 -409.81481 -0.0009033577 -0.0011892176 -0.00073022389 -0.00079063157 -409.81481 0 1300452 -409.81481 -409.81481 -2.1614497e-05 -4.6040404e-05 -0.00015106231 0.00013225922 -409.81481 0 Loop time of 0.729164 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 = -409.813984536 -409.814808204 -409.814808204 Force two-norm initial, final = 0.366376 1.85158e-07 Force max component initial, final = 0.344639 1.29468e-07 Final line search alpha, max atom move = 1 1.29468e-07 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62138 | 0.62138 | 0.62138 | 0.0 | 85.22 Neigh | 0.022405 | 0.022405 | 0.022405 | 0.0 | 3.07 Comm | 0.021122 | 0.021122 | 0.021122 | 0.0 | 2.90 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.09 Other | | 0.06342 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 1300452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300452 -409.85682 -409.85682 -190.55462 47.397908 -31.050156 -588.01163 -409.85682 0 1300500 -409.85837 -409.85837 -16.499615 -7.5745615 9.4526988 -51.376982 -409.85837 0 1300600 -409.85844 -409.85844 -3.9114149 -2.6652893 -3.143494 -5.9254615 -409.85844 0 1300700 -409.85844 -409.85844 -1.3310214 -1.6368894 -1.1269536 -1.229221 -409.85844 0 1300800 -409.85844 -409.85844 0.0037333263 0.10832978 -0.0036260213 -0.093503777 -409.85844 0 1300900 -409.85844 -409.85844 -0.00022555736 -0.00019778521 -0.00028400602 -0.00019488085 -409.85844 0 1301000 -409.85844 -409.85844 3.117592e-07 6.2060749e-07 6.7063402e-07 -3.5596392e-07 -409.85844 0 1301073 -409.85844 -409.85844 1.0148716e-08 1.3183515e-08 1.2775709e-08 4.4869223e-09 -409.85844 0 Loop time of 0.738856 on 1 procs for 621 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.856823913 -409.858439535 -409.858439535 Force two-norm initial, final = 0.530325 2.18271e-11 Force max component initial, final = 0.50396 1.12964e-11 Final line search alpha, max atom move = 1 1.12964e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61231 | 0.61231 | 0.61231 | 0.0 | 82.87 Neigh | 0.038361 | 0.038361 | 0.038361 | 0.0 | 5.19 Comm | 0.022069 | 0.022069 | 0.022069 | 0.0 | 2.99 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.09 Other | | 0.06533 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 Neighbor list builds = 75 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301073 -409.911 -409.911 -238.70575 74.451151 -42.026583 -748.54181 -409.911 0 1301100 -409.91335 -409.91335 43.551342 55.138137 39.450814 36.065076 -409.91335 0 1301200 -409.91353 -409.91353 -0.041645429 -0.092116576 -1.8925603 1.8597406 -409.91353 0 1301300 -409.91353 -409.91353 0.049116804 0.079783802 0.14219902 -0.074632411 -409.91353 0 1301400 -409.91353 -409.91353 0.0057389214 0.0049329209 0.024866914 -0.012583071 -409.91353 0 1301500 -409.91353 -409.91353 1.1925824e-05 4.8180926e-05 -5.4625758e-05 4.2222305e-05 -409.91353 0 1301600 -409.91353 -409.91353 2.531717e-07 -6.006117e-07 8.5122946e-07 5.0889736e-07 -409.91353 0 1301700 -409.91353 -409.91353 -1.1591701e-10 -5.6166632e-10 4.7385017e-09 -4.5245864e-09 -409.91353 0 1301716 -409.91353 -409.91353 -1.7127424e-10 -1.0821306e-09 -2.1454704e-10 7.8285493e-10 -409.91353 0 Loop time of 0.67919 on 1 procs for 643 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.911001175 -409.913530831 -409.913530831 Force two-norm initial, final = 0.67417 2.04636e-12 Force max component initial, final = 0.641427 9.26989e-13 Final line search alpha, max atom move = 1 9.26989e-13 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57505 | 0.57505 | 0.57505 | 0.0 | 84.67 Neigh | 0.02519 | 0.02519 | 0.02519 | 0.0 | 3.71 Comm | 0.019603 | 0.019603 | 0.019603 | 0.0 | 2.89 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.09 Other | | 0.0586 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301716 -409.97599 -409.97599 -262.2778 120.79054 -45.952501 -861.67143 -409.97599 0 1301800 -409.97932 -409.97932 -14.336693 -33.986569 5.5848733 -14.608383 -409.97932 0 1301900 -409.97934 -409.97934 -2.9435288 1.0871685 -6.1677584 -3.7499965 -409.97934 0 1302000 -409.97934 -409.97934 -1.8466828 -2.4890276 0.46457892 -3.5155996 -409.97934 0 1302100 -409.97934 -409.97934 -0.034696672 -0.24425185 0.6174655 -0.47730366 -409.97934 0 1302200 -409.97934 -409.97934 0.00074879379 0.0085985879 0.00025277908 -0.0066049856 -409.97934 0 1302300 -409.97934 -409.97934 -0.00034509289 0.0011484354 -0.00046588412 -0.0017178299 -409.97934 0 1302400 -409.97934 -409.97934 -0.00036690476 -0.00024063642 -0.00041251195 -0.00044756589 -409.97934 0 1302500 -409.97934 -409.97934 -1.4642137e-07 -4.51865e-07 9.9718796e-08 -8.7117896e-08 -409.97934 0 1302579 -409.97934 -409.97934 2.0103691e-09 3.3394415e-09 1.2150958e-09 1.47657e-09 -409.97934 0 Loop time of 0.969013 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 = -409.9759862 -409.979341712 -409.979341712 Force two-norm initial, final = 0.778973 4.10916e-12 Force max component initial, final = 0.738202 2.85984e-12 Final line search alpha, max atom move = 1 2.85984e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81791 | 0.81791 | 0.81791 | 0.0 | 84.41 Neigh | 0.035613 | 0.035613 | 0.035613 | 0.0 | 3.68 Comm | 0.028051 | 0.028051 | 0.028051 | 0.0 | 2.89 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.09 Other | | 0.08635 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302579 -410.04938 -410.04938 -265.36185 165.91808 -42.804351 -919.19927 -410.04938 0 1302600 -410.05297 -410.05297 147.18395 176.06664 101.93288 163.55234 -410.05297 0 1302700 -410.05329 -410.05329 1.5616348 1.6264137 1.4554464 1.6030441 -410.05329 0 1302800 -410.05329 -410.05329 0.024038139 -0.55155952 0.11833396 0.50533998 -410.05329 0 1302900 -410.05329 -410.05329 -0.91845561 -1.23598 -0.8742824 -0.64510442 -410.05329 0 1303000 -410.05329 -410.05329 -0.062430396 -0.069270118 -0.074520819 -0.043500252 -410.05329 0 1303100 -410.05329 -410.05329 -0.0039179985 0.0015558893 0.00035877543 -0.01366866 -410.05329 0 1303200 -410.05329 -410.05329 4.9725422e-05 0.00015485395 -2.3153292e-05 1.7475606e-05 -410.05329 0 1303300 -410.05329 -410.05329 5.1579938e-07 8.4980645e-07 2.4522988e-06 -1.7547071e-06 -410.05329 0 1303400 -410.05329 -410.05329 -2.1598455e-08 -6.5852729e-08 2.8482628e-08 -2.7425264e-08 -410.05329 0 1303438 -410.05329 -410.05329 -1.2895542e-09 -1.7615811e-09 -4.3754289e-10 -1.6695387e-09 -410.05329 0 Loop time of 0.993338 on 1 procs for 859 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.049379926 -410.053290797 -410.053290797 Force two-norm initial, final = 0.836399 4.77227e-12 Force max component initial, final = 0.787295 1.50815e-12 Final line search alpha, max atom move = 1 1.50815e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83297 | 0.83297 | 0.83297 | 0.0 | 83.86 Neigh | 0.040613 | 0.040613 | 0.040613 | 0.0 | 4.09 Comm | 0.029149 | 0.029149 | 0.029149 | 0.0 | 2.93 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.09 Other | | 0.0895 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 1303438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303438 -410.12692 -410.12692 -253.68635 197.77922 -34.880886 -923.95739 -410.12692 0 1303500 -410.13094 -410.13094 -9.6152761 -29.355178 -15.839616 16.348965 -410.13094 0 1303600 -410.131 -410.131 8.2644728 0.022544337 11.068778 13.702097 -410.131 0 1303700 -410.131 -410.131 0.82460246 1.9674279 -0.0015755612 0.50795502 -410.131 0 1303800 -410.131 -410.131 0.15284069 0.16767304 -0.11986318 0.4107122 -410.131 0 1303900 -410.131 -410.131 0.042370522 -0.49569599 0.25880276 0.36400479 -410.131 0 1304000 -410.131 -410.131 0.02532619 0.019633401 -0.0099388354 0.066284005 -410.131 0 1304100 -410.131 -410.131 0.0098249968 -0.021015853 -0.0035943732 0.054085217 -410.131 0 1304200 -410.131 -410.131 0.00019151266 0.0008784266 -0.00039480402 9.091541e-05 -410.131 0 1304300 -410.131 -410.131 3.6834328e-07 3.3556118e-07 4.0241107e-07 3.6705759e-07 -410.131 0 1304400 -410.131 -410.131 1.2690736e-08 -1.1962472e-08 2.3546235e-08 2.6488445e-08 -410.131 0 1304421 -410.131 -410.131 -9.2092137e-10 -8.0490304e-09 -3.0110066e-10 5.5873669e-09 -410.131 0 Loop time of 1.09215 on 1 procs for 983 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.126922726 -410.131004489 -410.131004489 Force two-norm initial, final = 0.846567 8.80138e-12 Force max component initial, final = 0.79118 6.88919e-12 Final line search alpha, max atom move = 1 6.88919e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91497 | 0.91497 | 0.91497 | 0.0 | 83.78 Neigh | 0.047427 | 0.047427 | 0.047427 | 0.0 | 4.34 Comm | 0.032116 | 0.032116 | 0.032116 | 0.0 | 2.94 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.09 Other | | 0.09641 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1304421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304421 -410.20301 -410.20301 -235.15524 202.43161 -27.304569 -880.59275 -410.20301 0 1304500 -410.20675 -410.20675 -6.3057746 14.578915 18.146764 -51.643003 -410.20675 0 1304600 -410.20681 -410.20681 3.7198722 1.0924887 10.684047 -0.61691908 -410.20681 0 1304700 -410.20681 -410.20681 -1.1018059 0.86545769 -2.9693569 -1.2015184 -410.20681 0 1304800 -410.20681 -410.20681 0.39738221 0.24917884 0.68482864 0.25813916 -410.20681 0 1304900 -410.20681 -410.20681 0.0070010234 0.025196218 -0.006811349 0.0026182014 -410.20681 0 1305000 -410.20681 -410.20681 4.5358348e-05 -0.00012915284 -0.00012898195 0.00039420984 -410.20681 0 1305100 -410.20681 -410.20681 1.5324955e-05 6.6483718e-06 2.3234459e-05 1.6092035e-05 -410.20681 0 1305200 -410.20681 -410.20681 5.3503889e-08 6.0404574e-08 3.7044031e-08 6.3063062e-08 -410.20681 0 1305207 -410.20681 -410.20681 1.7156633e-09 3.7031709e-08 2.7525401e-08 -5.941012e-08 -410.20681 0 Loop time of 0.911247 on 1 procs for 786 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 = -410.203008098 -410.206814768 -410.206814768 Force two-norm initial, final = 0.809805 8.39101e-11 Force max component initial, final = 0.753877 5.08725e-11 Final line search alpha, max atom move = 1 5.08725e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74191 | 0.74191 | 0.74191 | 0.0 | 81.42 Neigh | 0.062282 | 0.062282 | 0.062282 | 0.0 | 6.83 Comm | 0.027831 | 0.027831 | 0.027831 | 0.0 | 3.05 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.09 Other | | 0.07822 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 1305207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305207 -410.27121 -410.27121 -212.75646 170.01493 -24.921904 -783.36239 -410.27121 0 1305300 -410.27424 -410.27424 -29.085564 -16.713464 -34.091498 -36.45173 -410.27424 0 1305400 -410.27426 -410.27426 1.0109252 2.0452268 1.0067491 -0.019200467 -410.27426 0 1305500 -410.27426 -410.27426 -0.47335258 -1.2128476 -1.3119688 1.1047586 -410.27426 0 1305600 -410.27426 -410.27426 -0.084631323 -0.29026826 0.029374808 0.0069994843 -410.27426 0 1305700 -410.27426 -410.27426 -0.019897447 -0.036961403 -0.0027307528 -0.020000184 -410.27426 0 1305800 -410.27426 -410.27426 -0.024526898 -0.04170782 -0.010571024 -0.021301848 -410.27426 0 1305806 -410.27426 -410.27426 -0.0011889501 0.0017366621 -0.0040269722 -0.0012765403 -410.27426 0 Loop time of 0.677375 on 1 procs for 599 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 = -410.271212013 -410.274260158 -410.274260158 Force two-norm initial, final = 0.718551 6.37487e-06 Force max component initial, final = 0.670501 3.44626e-06 Final line search alpha, max atom move = 1 3.44626e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55798 | 0.55798 | 0.55798 | 0.0 | 82.37 Neigh | 0.038815 | 0.038815 | 0.038815 | 0.0 | 5.73 Comm | 0.021174 | 0.021174 | 0.021174 | 0.0 | 3.13 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.09 Other | | 0.05866 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1305806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305806 -410.32476 -410.32476 -179.94944 103.82342 -26.45922 -617.21253 -410.32476 0 1305900 -410.32664 -410.32664 4.6436371 18.69081 1.0772052 -5.8371036 -410.32664 0 1306000 -410.32665 -410.32665 -2.0679972 -2.2100992 -6.7362521 2.7423598 -410.32665 0 1306100 -410.32665 -410.32665 -1.0269324 0.43169291 -1.6852682 -1.827222 -410.32665 0 1306200 -410.32665 -410.32665 -0.0180069 -0.090744864 0.037720881 -0.00099671779 -410.32665 0 1306300 -410.32665 -410.32665 0.013714528 0.01820828 0.0043719619 0.01856334 -410.32665 0 1306400 -410.32665 -410.32665 -7.9986403e-06 1.0813868e-05 4.7834931e-06 -3.9593282e-05 -410.32665 0 1306500 -410.32665 -410.32665 -1.3623784e-07 -3.7059911e-07 -4.1007826e-08 2.8934245e-09 -410.32665 0 1306562 -410.32665 -410.32665 -1.4787767e-08 3.6624574e-08 2.4604485e-08 -1.0559236e-07 -410.32665 0 Loop time of 0.834831 on 1 procs for 756 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.324761197 -410.326649378 -410.326649378 Force two-norm initial, final = 0.561377 2.07458e-10 Force max component initial, final = 0.528193 9.03773e-11 Final line search alpha, max atom move = 1 9.03773e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71018 | 0.71018 | 0.71018 | 0.0 | 85.07 Neigh | 0.024077 | 0.024077 | 0.024077 | 0.0 | 2.88 Comm | 0.02399 | 0.02399 | 0.02399 | 0.0 | 2.87 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.09 Other | | 0.07567 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1306562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306562 -410.35728 -410.35728 -126.27737 19.307081 -23.196294 -374.9429 -410.35728 0 1306600 -410.35793 -410.35793 9.9766725 0.35208779 5.0854854 24.492444 -410.35793 0 1306700 -410.35798 -410.35798 -9.095266 -16.574365 -4.8991527 -5.8122805 -410.35798 0 1306800 -410.35798 -410.35798 -0.21131469 -0.86454054 -1.1434918 1.3740883 -410.35798 0 1306900 -410.35798 -410.35798 0.023145745 -0.083234282 -0.15538931 0.30806083 -410.35798 0 1307000 -410.35798 -410.35798 0.015964785 0.0053365242 0.0080998378 0.034457994 -410.35798 0 1307100 -410.35798 -410.35798 -0.00023517477 -0.0005012992 0.0001846774 -0.00038890252 -410.35798 0 1307200 -410.35798 -410.35798 7.1129221e-06 1.372861e-05 -1.8080573e-06 9.4182134e-06 -410.35798 0 1307300 -410.35798 -410.35798 1.9380316e-07 2.3200662e-07 6.1236329e-08 2.8816653e-07 -410.35798 0 1307319 -410.35798 -410.35798 6.4218301e-09 -1.0320654e-09 9.7693325e-09 1.0528223e-08 -410.35798 0 Loop time of 0.834067 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 = -410.357284269 -410.357981495 -410.357981495 Force two-norm initial, final = 0.337392 2.48198e-11 Force max component initial, final = 0.320817 9.00912e-12 Final line search alpha, max atom move = 1 9.00912e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70818 | 0.70818 | 0.70818 | 0.0 | 84.91 Neigh | 0.026214 | 0.026214 | 0.026214 | 0.0 | 3.14 Comm | 0.02403 | 0.02403 | 0.02403 | 0.0 | 2.88 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.10 Other | | 0.0747 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1307319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307319 -410.36438 -410.36438 -51.437827 -68.396092 -8.8451279 -77.072263 -410.36438 0 1307400 -410.36444 -410.36444 -0.37757127 -0.20855426 1.9234568 -2.8476163 -410.36444 0 1307500 -410.36444 -410.36444 -3.1456238 -1.722634 -3.0935993 -4.6206383 -410.36444 0 1307600 -410.36444 -410.36444 -0.96350004 -0.56244398 -0.37939916 -1.948657 -410.36444 0 1307700 -410.36444 -410.36444 -0.0039626359 -0.0084610605 0.0037955044 -0.0072223517 -410.36444 0 1307800 -410.36444 -410.36444 -0.0019842055 -0.0025791135 -0.0030573461 -0.00031615699 -410.36444 0 1307900 -410.36444 -410.36444 1.4245409e-05 -0.00090212316 0.00077861406 0.00016624533 -410.36444 0 1308000 -410.36444 -410.36444 0.00029547902 0.00017315436 0.00050066535 0.00021261735 -410.36444 0 1308100 -410.36444 -410.36444 1.1955196e-08 -3.4189133e-08 3.3405297e-09 6.671419e-08 -410.36444 0 1308103 -410.36444 -410.36444 1.5848536e-09 1.1111962e-08 -6.6290778e-09 2.7167667e-10 -410.36444 0 Loop time of 0.853963 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 = -410.364379825 -410.364441109 -410.364441109 Force two-norm initial, final = 0.0933314 1.18562e-11 Force max component initial, final = 0.0659395 9.50677e-12 Final line search alpha, max atom move = 1 9.50677e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74309 | 0.74309 | 0.74309 | 0.0 | 87.02 Neigh | 0.0076194 | 0.0076194 | 0.0076194 | 0.0 | 0.89 Comm | 0.024019 | 0.024019 | 0.024019 | 0.0 | 2.81 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.10 Other | | 0.07819 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308103 -410.3455 -410.3455 31.098499 -149.35655 15.409097 227.24295 -410.3455 0 1308200 -410.34581 -410.34581 -1.4640315 -1.2741298 -1.3259438 -1.7920208 -410.34581 0 1308300 -410.34581 -410.34581 -0.86867604 -0.67813962 -1.7944407 -0.13344782 -410.34581 0 1308400 -410.34581 -410.34581 -1.6690121 -2.0170602 -0.92028903 -2.069687 -410.34581 0 1308500 -410.34582 -410.34582 0.20314047 -0.07720747 0.55395749 0.13267139 -410.34582 0 1308600 -410.34582 -410.34582 0.0057534379 -0.54587109 0.5211493 0.041982098 -410.34582 0 1308700 -410.34582 -410.34582 0.32719037 0.31954813 0.2483344 0.41368859 -410.34582 0 1308800 -410.34582 -410.34582 0.0098614132 0.072725506 -0.044528437 0.0013871708 -410.34582 0 1308900 -410.34582 -410.34582 0.00042594396 0.00046909049 0.00040838838 0.000400353 -410.34582 0 1309000 -410.34582 -410.34582 -3.0320269e-07 -3.9215513e-07 -2.2563875e-07 -2.9181418e-07 -410.34582 0 1309014 -410.34582 -410.34582 -2.9174528e-08 -5.8276878e-08 -7.083674e-09 -2.2163032e-08 -410.34582 0 Loop time of 0.991429 on 1 procs for 911 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.345498669 -410.345815421 -410.345815421 Force two-norm initial, final = 0.243916 5.46028e-11 Force max component initial, final = 0.194411 4.98652e-11 Final line search alpha, max atom move = 1 4.98652e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85349 | 0.85349 | 0.85349 | 0.0 | 86.09 Neigh | 0.018492 | 0.018492 | 0.018492 | 0.0 | 1.87 Comm | 0.028491 | 0.028491 | 0.028491 | 0.0 | 2.87 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.10 Other | | 0.08974 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1309014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309014 -410.3044 -410.3044 103.82017 -215.5956 44.685386 482.37073 -410.3044 0 1309100 -410.30561 -410.30561 -2.8312288 -0.68579723 -3.5797496 -4.2281397 -410.30561 0 1309200 -410.30561 -410.30561 -1.5976214 -3.1014515 -1.9369728 0.24556012 -410.30561 0 1309300 -410.30561 -410.30561 -0.41252144 -1.3041113 -0.022034586 0.088581535 -410.30561 0 1309400 -410.30561 -410.30561 0.11973989 0.071488114 -0.02028272 0.30801428 -410.30561 0 1309446 -410.30561 -410.30561 1.0913932e-05 0.00051721508 -0.0004445686 -3.9904682e-05 -410.30561 0 Loop time of 0.484071 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 = -410.30440143 -410.30561321 -410.30561321 Force two-norm initial, final = 0.475822 1.0359e-06 Force max component initial, final = 0.412689 4.42632e-07 Final line search alpha, max atom move = 1 4.42632e-07 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4015 | 0.4015 | 0.4015 | 0.0 | 82.94 Neigh | 0.025804 | 0.025804 | 0.025804 | 0.0 | 5.33 Comm | 0.014408 | 0.014408 | 0.014408 | 0.0 | 2.98 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.10 Other | | 0.04181 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4210 ave 4210 max 4210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1309446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309446 -410.24755 -410.24755 156.1351 -260.59824 72.345277 656.65826 -410.24755 0 1309500 -410.24969 -410.24969 5.6068547 9.5692505 14.937604 -7.68629 -410.24969 0 1309600 -410.24972 -410.24972 0.48715277 2.5829931 -0.237749 -0.88378582 -410.24972 0 1309700 -410.24972 -410.24972 0.27636887 0.4489157 -0.16709275 0.54728365 -410.24972 0 1309800 -410.24972 -410.24972 -0.0035618286 -0.0027448626 -0.0027389671 -0.005201656 -410.24972 0 1309900 -410.24972 -410.24972 -0.01342821 -0.013871604 -0.013996662 -0.012416366 -410.24972 0 1310000 -410.24972 -410.24972 -0.0009024022 -0.00073797298 -0.00098234983 -0.00098688378 -410.24972 0 1310100 -410.24972 -410.24972 -9.714855e-06 -3.1286819e-05 -2.4192198e-05 2.6334452e-05 -410.24972 0 1310200 -410.24972 -410.24972 2.4008746e-07 -1.2526949e-07 -9.8646214e-07 1.831994e-06 -410.24972 0 1310300 -410.24972 -410.24972 -2.0671642e-09 -2.0809168e-09 -9.0787824e-10 -3.2126975e-09 -410.24972 0 1310304 -410.24972 -410.24972 -6.9209988e-09 1.9715118e-10 -2.0456019e-08 -5.0412903e-10 -410.24972 0 Loop time of 0.943136 on 1 procs for 858 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.247549928 -410.249723358 -410.249723358 Force two-norm initial, final = 0.638506 1.8985e-11 Force max component initial, final = 0.561846 1.75033e-11 Final line search alpha, max atom move = 1 1.75033e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80307 | 0.80307 | 0.80307 | 0.0 | 85.15 Neigh | 0.026291 | 0.026291 | 0.026291 | 0.0 | 2.79 Comm | 0.027302 | 0.027302 | 0.027302 | 0.0 | 2.89 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.10 Other | | 0.08538 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1310304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310304 -410.182 -410.182 190.61338 -277.14948 92.501924 756.4877 -410.182 0 1310400 -410.1848 -410.1848 2.9212822 3.6694876 1.7734233 3.3209357 -410.1848 0 1310500 -410.18481 -410.18481 1.7672543 -0.10200889 2.9547403 2.4490315 -410.18481 0 1310600 -410.18481 -410.18481 0.29794581 0.54069813 -0.019352153 0.37249146 -410.18481 0 1310700 -410.18481 -410.18481 0.7165427 0.86773184 -0.24971872 1.531615 -410.18481 0 1310800 -410.18481 -410.18481 0.16647246 0.19169175 0.26201273 0.045712897 -410.18481 0 1310900 -410.18481 -410.18481 0.042200614 0.052468662 0.020683952 0.053449228 -410.18481 0 1311000 -410.18481 -410.18481 0.021252497 0.047728122 0.042333438 -0.026304069 -410.18481 0 1311100 -410.18481 -410.18481 0.00012461699 0.00011052712 0.00022326558 4.0058269e-05 -410.18481 0 1311200 -410.18481 -410.18481 5.2203882e-09 -5.0698063e-08 -3.6949655e-08 1.0330888e-07 -410.18481 0 1311284 -410.18481 -410.18481 -9.3884472e-09 -4.6391454e-09 -1.9650276e-09 -2.1561169e-08 -410.18481 0 Loop time of 1.05202 on 1 procs for 980 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.181997708 -410.184809003 -410.184809003 Force two-norm initial, final = 0.729807 2.06724e-11 Force max component initial, final = 0.647338 1.84467e-11 Final line search alpha, max atom move = 1 1.84467e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89625 | 0.89625 | 0.89625 | 0.0 | 85.19 Neigh | 0.031086 | 0.031086 | 0.031086 | 0.0 | 2.95 Comm | 0.030379 | 0.030379 | 0.030379 | 0.0 | 2.89 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.0010273 | 0.0010273 | 0.0010273 | 0.0 | 0.10 Other | | 0.0931 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1311284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311284 -410.23266 -410.23266 -192.79911 -33.925198 20.567157 -565.0393 -410.23266 0 1311300 -410.23403 -410.23403 56.387669 -6.3077614 104.52655 70.944221 -410.23403 0 1311400 -410.23423 -410.23423 0.34736279 0.15998915 0.60040564 0.28169357 -410.23423 0 1311500 -410.23423 -410.23423 -0.53224139 0.8699967 -1.4948317 -0.97188912 -410.23423 0 1311600 -410.23423 -410.23423 -0.1164987 -0.22620874 -0.13977683 0.016489471 -410.23423 0 1311700 -410.23423 -410.23423 0.00011649142 -0.038250361 -0.022571579 0.061171415 -410.23423 0 1311800 -410.23423 -410.23423 3.4721697e-07 -1.0215693e-06 5.6528442e-07 1.4979358e-06 -410.23423 0 1311900 -410.23423 -410.23423 4.9116874e-08 -1.360184e-06 1.0201463e-06 4.8738836e-07 -410.23423 0 1311924 -410.23423 -410.23423 -6.486975e-09 -1.2828903e-08 6.1022125e-09 -1.2734235e-08 -410.23423 0 Loop time of 0.7117 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 = -410.232664605 -410.234230049 -410.234230049 Force two-norm initial, final = 0.510328 2.75383e-11 Force max component initial, final = 0.483584 1.09775e-11 Final line search alpha, max atom move = 1 1.09775e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60956 | 0.60956 | 0.60956 | 0.0 | 85.65 Neigh | 0.016948 | 0.016948 | 0.016948 | 0.0 | 2.38 Comm | 0.02038 | 0.02038 | 0.02038 | 0.0 | 2.86 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.09 Other | | 0.06402 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311924 -410.16788 -410.16788 199.9756 -277.44763 135.58102 741.7934 -410.16788 0 1312000 -410.17053 -410.17053 -5.7689072 -9.8830643 -0.8323718 -6.5912857 -410.17053 0 1312100 -410.17054 -410.17054 1.6703788 2.8386587 2.6972546 -0.52477701 -410.17054 0 1312200 -410.17054 -410.17054 2.1850214 3.0155513 3.8329908 -0.29347797 -410.17054 0 1312300 -410.17054 -410.17054 -0.10331682 -0.48652182 0.81845615 -0.64188479 -410.17054 0 1312400 -410.17054 -410.17054 -0.0073629182 -0.008248084 -0.0046553757 -0.0091852949 -410.17054 0 1312500 -410.17054 -410.17054 -2.0967743e-05 -3.3390752e-05 -5.2837853e-05 2.3325376e-05 -410.17054 0 1312524 -410.17054 -410.17054 -1.7955455e-06 -1.1099616e-05 2.0628535e-06 3.6501259e-06 -410.17054 0 Loop time of 0.637721 on 1 procs for 600 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.167882409 -410.170541197 -410.170541197 Force two-norm initial, final = 0.721878 1.94062e-08 Force max component initial, final = 0.634759 9.50189e-09 Final line search alpha, max atom move = 1 9.50189e-09 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53604 | 0.53604 | 0.53604 | 0.0 | 84.06 Neigh | 0.026825 | 0.026825 | 0.026825 | 0.0 | 4.21 Comm | 0.019364 | 0.019364 | 0.019364 | 0.0 | 3.04 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.10 Other | | 0.05475 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1312524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312524 -410.10567 -410.10567 217.02796 -232.15441 132.0305 751.2078 -410.10567 0 1312600 -410.10822 -410.10822 6.2773803 0.1780652 19.076805 -0.42272925 -410.10822 0 1312700 -410.10826 -410.10826 0.30022137 -1.495859 -1.1067169 3.50324 -410.10826 0 1312800 -410.10826 -410.10826 0.0078215769 0.052059087 -0.045848643 0.017254286 -410.10826 0 1312900 -410.10826 -410.10826 0.0066787808 0.0068490573 0.0062441669 0.0069431181 -410.10826 0 1312988 -410.10826 -410.10826 2.2943754e-09 -5.5123549e-07 6.1739497e-07 -5.9276358e-08 -410.10826 0 Loop time of 0.499843 on 1 procs for 464 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.105667313 -410.108260484 -410.108260484 Force two-norm initial, final = 0.715774 9.54904e-10 Force max component initial, final = 0.642915 5.2845e-10 Final line search alpha, max atom move = 1 5.2845e-10 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42038 | 0.42038 | 0.42038 | 0.0 | 84.10 Neigh | 0.021096 | 0.021096 | 0.021096 | 0.0 | 4.22 Comm | 0.014584 | 0.014584 | 0.014584 | 0.0 | 2.92 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.09 Other | | 0.04324 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312988 -410.04987 -410.04987 228.2094 -151.42115 121.82458 714.22478 -410.04987 0 1313000 -410.05173 -410.05173 13.554116 5.9767498 1.6762878 33.009311 -410.05173 0 1313100 -410.05209 -410.05209 -7.6439008 8.091035 -18.767258 -12.255479 -410.05209 0 1313200 -410.0521 -410.0521 0.053674384 0.13764048 0.020681018 0.0027016523 -410.0521 0 1313300 -410.0521 -410.0521 0.0046335628 0.009618795 -0.0040802351 0.0083621284 -410.0521 0 1313400 -410.0521 -410.0521 -1.1734648e-06 3.3111466e-06 8.3166599e-06 -1.5148201e-05 -410.0521 0 1313500 -410.0521 -410.0521 2.677329e-08 8.5734533e-08 -3.7983164e-08 3.2568501e-08 -410.0521 0 1313596 -410.0521 -410.0521 -8.5812298e-09 -1.2161154e-08 -5.6905053e-09 -7.8920306e-09 -410.0521 0 Loop time of 0.659831 on 1 procs for 608 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.04986667 -410.052098835 -410.052098835 Force two-norm initial, final = 0.664003 1.42243e-11 Force max component initial, final = 0.611368 1.04132e-11 Final line search alpha, max atom move = 1 1.04132e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56044 | 0.56044 | 0.56044 | 0.0 | 84.94 Neigh | 0.021423 | 0.021423 | 0.021423 | 0.0 | 3.25 Comm | 0.019201 | 0.019201 | 0.019201 | 0.0 | 2.91 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.09 Other | | 0.05803 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4225 ave 4225 max 4225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1313596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313596 -410.00361 -410.00361 224.46663 -63.578599 105.49872 631.47978 -410.00361 0 1313600 -410.00426 -410.00426 -385.40735 -496.22479 -925.32891 265.33165 -410.00426 0 1313700 -410.00528 -410.00528 -0.72584227 -0.40734683 -0.27631342 -1.4938666 -410.00528 0 1313800 -410.00529 -410.00529 0.27029641 -0.90481977 1.2352644 0.48044455 -410.00529 0 1313900 -410.00529 -410.00529 0.29462111 0.66141788 0.16621445 0.056231002 -410.00529 0 1314000 -410.00529 -410.00529 0.17460869 0.26257348 0.049562774 0.2116898 -410.00529 0 1314100 -410.00529 -410.00529 0.00074708607 -0.011892319 0.0031127741 0.011020803 -410.00529 0 1314200 -410.00529 -410.00529 0.00091834757 0.002863261 0.00052712606 -0.00063534433 -410.00529 0 1314284 -410.00529 -410.00529 0.00033922117 0.00027506316 0.00044284243 0.00029975794 -410.00529 0 Loop time of 0.738424 on 1 procs for 688 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.003608697 -410.005286243 -410.005286243 Force two-norm initial, final = 0.576462 5.15507e-07 Force max component initial, final = 0.540639 3.79205e-07 Final line search alpha, max atom move = 1 3.79205e-07 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62437 | 0.62437 | 0.62437 | 0.0 | 84.55 Neigh | 0.026964 | 0.026964 | 0.026964 | 0.0 | 3.65 Comm | 0.021231 | 0.021231 | 0.021231 | 0.0 | 2.88 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.09 Other | | 0.06505 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1314284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314284 -409.96858 -409.96858 194.07747 -8.8782724 81.908104 509.20259 -409.96858 0 1314300 -409.96949 -409.96949 13.116154 4.8313146 15.423542 19.093605 -409.96949 0 1314400 -409.96963 -409.96963 -2.2523821 -6.2191309 -0.017546872 -0.52046862 -409.96963 0 1314500 -409.96963 -409.96963 -0.060690616 0.79580563 -0.48235352 -0.49552395 -409.96963 0 1314600 -409.96963 -409.96963 0.14317836 1.2785546 -0.017243005 -0.83177646 -409.96963 0 1314700 -409.96963 -409.96963 -0.0068666065 0.0089491946 -0.0066236658 -0.022925348 -409.96963 0 1314800 -409.96963 -409.96963 6.0449208e-05 6.504844e-05 5.6386653e-05 5.9912529e-05 -409.96963 0 1314900 -409.96963 -409.96963 5.1173411e-08 1.9875824e-08 1.777491e-07 -4.4104692e-08 -409.96963 0 1314929 -409.96963 -409.96963 4.6660179e-08 2.6581185e-08 6.1882319e-08 5.1517034e-08 -409.96963 0 Loop time of 0.730083 on 1 procs for 645 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 = -409.968583245 -409.969632886 -409.969632886 Force two-norm initial, final = 0.461037 9.81763e-11 Force max component initial, final = 0.436032 5.29989e-11 Final line search alpha, max atom move = 1 5.29989e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61683 | 0.61683 | 0.61683 | 0.0 | 84.49 Neigh | 0.026882 | 0.026882 | 0.026882 | 0.0 | 3.68 Comm | 0.021118 | 0.021118 | 0.021118 | 0.0 | 2.89 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.10 Other | | 0.06436 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1314929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314929 -409.94545 -409.94545 139.52544 2.8001936 53.186483 362.58965 -409.94545 0 1315000 -409.94594 -409.94594 -9.9911386 -27.444476 6.1956093 -8.7245486 -409.94594 0 1315100 -409.94594 -409.94594 -0.3852346 -0.086678933 -0.1764207 -0.89260417 -409.94594 0 1315200 -409.94594 -409.94594 -0.24263837 -0.6286803 -0.16670131 0.0674665 -409.94594 0 1315300 -409.94594 -409.94594 -0.057251028 0.4055449 -0.78712955 0.20983157 -409.94594 0 1315400 -409.94594 -409.94594 0.026045853 0.035196878 0.047834664 -0.0048939849 -409.94594 0 1315500 -409.94594 -409.94594 9.4680732e-05 -0.0021033478 0.0016896951 0.00069769491 -409.94594 0 1315600 -409.94594 -409.94594 -4.6243992e-05 -1.1950847e-05 -2.9739086e-05 -9.7042045e-05 -409.94594 0 1315700 -409.94594 -409.94594 -4.6865994e-08 7.7946025e-08 -1.2957165e-07 -8.8972358e-08 -409.94594 0 1315778 -409.94594 -409.94594 1.5743781e-08 3.0527119e-09 1.4030778e-08 3.0147851e-08 -409.94594 0 Loop time of 0.88984 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 = -409.945447496 -409.945943985 -409.945943985 Force two-norm initial, final = 0.325986 2.99089e-11 Force max component initial, final = 0.310537 2.58192e-11 Final line search alpha, max atom move = 1 2.58192e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76606 | 0.76606 | 0.76606 | 0.0 | 86.09 Neigh | 0.018764 | 0.018764 | 0.018764 | 0.0 | 2.11 Comm | 0.025447 | 0.025447 | 0.025447 | 0.0 | 2.86 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.10 Other | | 0.07855 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1315778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315778 -409.93444 -409.93444 81.288942 7.9438918 25.939551 209.98338 -409.93444 0 1315800 -409.93456 -409.93456 -1.8602829 3.620476 -5.448353 -3.7529716 -409.93456 0 1315900 -409.93458 -409.93458 1.4323088 0.44360919 3.9896543 -0.13633718 -409.93458 0 1316000 -409.93458 -409.93458 0.37118835 1.1044797 -0.069972682 0.079057982 -409.93458 0 1316100 -409.93458 -409.93458 0.13328996 -0.050616955 0.39839045 0.052096393 -409.93458 0 1316200 -409.93458 -409.93458 -0.036445134 -0.0031642461 -0.091450763 -0.014720392 -409.93458 0 1316300 -409.93458 -409.93458 -0.00010594374 -0.00027266764 -0.00013770338 9.2539804e-05 -409.93458 0 1316400 -409.93458 -409.93458 9.0475752e-08 4.9607099e-08 8.3492398e-08 1.3832776e-07 -409.93458 0 1316500 -409.93458 -409.93458 1.6795822e-08 3.1342126e-08 7.355682e-08 -5.4511481e-08 -409.93458 0 1316539 -409.93458 -409.93458 7.3624986e-09 1.9842318e-08 -6.3456218e-09 8.5907995e-09 -409.93458 0 Loop time of 0.789118 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 = -409.93444154 -409.934581522 -409.934581522 Force two-norm initial, final = 0.186425 2.08739e-11 Force max component initial, final = 0.179859 1.6997e-11 Final line search alpha, max atom move = 1 1.6997e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68322 | 0.68322 | 0.68322 | 0.0 | 86.58 Neigh | 0.01334 | 0.01334 | 0.01334 | 0.0 | 1.69 Comm | 0.022175 | 0.022175 | 0.022175 | 0.0 | 2.81 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.09 Other | | 0.06947 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1316539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316539 -409.93564 -409.93564 30.24043 29.453189 2.7931047 58.474997 -409.93564 0 1316600 -409.93566 -409.93566 0.44686128 -1.1095192 1.821893 0.62821002 -409.93566 0 1316700 -409.93566 -409.93566 0.14962177 0.14557042 -0.19719049 0.50048539 -409.93566 0 1316800 -409.93566 -409.93566 0.35039925 0.54547485 0.63012469 -0.12440178 -409.93566 0 1316900 -409.93566 -409.93566 0.055131196 0.069588286 0.039061932 0.05674337 -409.93566 0 1317000 -409.93566 -409.93566 0.024596927 0.020744195 0.025925096 0.027121491 -409.93566 0 1317042 -409.93566 -409.93566 0.00031070272 -0.0017096939 0.002156643 0.0004851591 -409.93566 0 Loop time of 0.554963 on 1 procs for 503 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.935643654 -409.935657884 -409.935657884 Force two-norm initial, final = 0.0579321 3.08221e-06 Force max component initial, final = 0.0500895 1.84744e-06 Final line search alpha, max atom move = 1 1.84744e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48547 | 0.48547 | 0.48547 | 0.0 | 87.48 Neigh | 0.0026429 | 0.0026429 | 0.0026429 | 0.0 | 0.48 Comm | 0.015393 | 0.015393 | 0.015393 | 0.0 | 2.77 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.10 Other | | 0.05078 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317042 -409.94876 -409.94876 -28.419722 36.300079 -20.923376 -100.63587 -409.94876 0 1317100 -409.94888 -409.94888 -1.9183666 -4.7499956 -5.0091554 4.0040512 -409.94888 0 1317200 -409.94888 -409.94888 -1.041391 -0.49447484 0.2278225 -2.8575207 -409.94888 0 1317300 -409.94888 -409.94888 -0.2301115 -0.66055082 -0.64932193 0.61953826 -409.94888 0 1317400 -409.94888 -409.94888 -0.17877338 -0.36544017 0.056098396 -0.22697838 -409.94888 0 1317500 -409.94888 -409.94888 0.0025303939 0.0023484166 0.003422754 0.0018200112 -409.94888 0 1317600 -409.94888 -409.94888 0.00047597498 0.0004742723 0.00036247134 0.00059118129 -409.94888 0 1317700 -409.94888 -409.94888 -9.5478034e-09 -1.2462868e-07 -1.857447e-08 1.1455974e-07 -409.94888 0 1317776 -409.94888 -409.94888 -8.5342592e-09 6.734525e-08 -5.2573222e-08 -4.0374806e-08 -409.94888 0 Loop time of 0.816457 on 1 procs for 734 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.948759836 -409.948881218 -409.948881218 Force two-norm initial, final = 0.106069 8.74127e-11 Force max component initial, final = 0.0862062 5.76861e-11 Final line search alpha, max atom move = 1 5.76861e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71028 | 0.71028 | 0.71028 | 0.0 | 86.99 Neigh | 0.0080421 | 0.0080421 | 0.0080421 | 0.0 | 0.98 Comm | 0.023216 | 0.023216 | 0.023216 | 0.0 | 2.84 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.10 Other | | 0.07396 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1317776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317776 -409.97329 -409.97329 -97.553338 22.619511 -47.349953 -267.92957 -409.97329 0 1317800 -409.97373 -409.97373 3.6788559 7.9990207 6.3013892 -3.2638422 -409.97373 0 1317900 -409.97376 -409.97376 0.98820834 2.8954455 0.47681544 -0.40763596 -409.97376 0 1318000 -409.97376 -409.97376 0.10754312 -0.26841858 1.1026501 -0.51160215 -409.97376 0 1318100 -409.97376 -409.97376 0.03307732 0.09931188 0.011084493 -0.011164414 -409.97376 0 1318200 -409.97376 -409.97376 0.0092416146 0.0097402115 0.0082188886 0.0097657438 -409.97376 0 1318300 -409.97376 -409.97376 4.7737195e-05 9.002363e-05 1.3923191e-05 3.9264763e-05 -409.97376 0 1318400 -409.97376 -409.97376 -1.6057733e-08 6.1704877e-08 1.2797043e-08 -1.2267512e-07 -409.97376 0 1318487 -409.97376 -409.97376 4.8474882e-09 3.8900032e-09 5.3516547e-09 5.3008067e-09 -409.97376 0 Loop time of 0.797582 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 = -409.973285571 -409.973763032 -409.973763032 Force two-norm initial, final = 0.251749 8.10214e-12 Force max component initial, final = 0.229506 4.58378e-12 Final line search alpha, max atom move = 1 4.58378e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68868 | 0.68868 | 0.68868 | 0.0 | 86.35 Neigh | 0.013743 | 0.013743 | 0.013743 | 0.0 | 1.72 Comm | 0.022333 | 0.022333 | 0.022333 | 0.0 | 2.80 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.09 Other | | 0.07191 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1318487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318487 -410.00883 -410.00883 -155.16339 32.102114 -71.3735 -426.21878 -410.00883 0 1318500 -410.00971 -410.00971 -0.78215676 18.351996 -22.722483 2.0240171 -410.00971 0 1318600 -410.00985 -410.00985 4.6979169 6.5519786 0.16403923 7.3777328 -410.00985 0 1318700 -410.00986 -410.00986 1.1469743 0.86713148 1.6209552 0.95283631 -410.00986 0 1318800 -410.00986 -410.00986 0.054757659 0.077263382 0.044033549 0.042976046 -410.00986 0 1318866 -410.00986 -410.00986 0.017713484 0.011817565 0.012768145 0.028554742 -410.00986 0 Loop time of 0.438934 on 1 procs for 379 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.008825014 -410.0098562 -410.0098562 Force two-norm initial, final = 0.393942 3.86184e-05 Force max component initial, final = 0.365062 2.44583e-05 Final line search alpha, max atom move = 1 2.44583e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35692 | 0.35692 | 0.35692 | 0.0 | 81.32 Neigh | 0.030758 | 0.030758 | 0.030758 | 0.0 | 7.01 Comm | 0.013268 | 0.013268 | 0.013268 | 0.0 | 3.02 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.10 Other | | 0.03746 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1318866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318866 -410.05471 -410.05471 -186.58256 85.124038 -88.452963 -556.41877 -410.05471 0 1318900 -410.05626 -410.05626 -70.231451 -20.214797 -147.13619 -43.34337 -410.05626 0 1319000 -410.05636 -410.05636 -0.77874908 4.9912903 -4.0400477 -3.2874898 -410.05636 0 1319100 -410.05636 -410.05636 -0.046935511 -0.13553119 -0.076470652 0.071195312 -410.05636 0 1319159 -410.05636 -410.05636 -0.0060164442 0.0061606531 -0.0048257918 -0.019384194 -410.05636 0 Loop time of 0.335429 on 1 procs for 293 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.054709966 -410.056358193 -410.056358193 Force two-norm initial, final = 0.514513 4.34453e-05 Force max component initial, final = 0.476512 1.66017e-05 Final line search alpha, max atom move = 1 1.66017e-05 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2697 | 0.2697 | 0.2697 | 0.0 | 80.40 Neigh | 0.027567 | 0.027567 | 0.027567 | 0.0 | 8.22 Comm | 0.010497 | 0.010497 | 0.010497 | 0.0 | 3.13 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.09 Other | | 0.0273 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319159 -410.10929 -410.10929 -197.82428 154.39874 -99.943885 -647.92769 -410.10929 0 1319200 -410.11137 -410.11137 -13.527202 40.518713 -47.176098 -33.924221 -410.11137 0 1319300 -410.11148 -410.11148 -0.88773052 -0.87598738 -0.89078687 -0.89641732 -410.11148 0 1319400 -410.11148 -410.11148 0.26161375 0.20638553 -0.31570176 0.89415747 -410.11148 0 1319500 -410.11148 -410.11148 -0.080756293 0.48946603 -0.28416373 -0.44757118 -410.11148 0 1319600 -410.11148 -410.11148 -0.0099380155 -0.016563849 -0.028016083 0.014765885 -410.11148 0 1319700 -410.11148 -410.11148 -0.00012515735 -0.00018409188 0.00012946185 -0.00032084202 -410.11148 0 1319800 -410.11148 -410.11148 -2.8243769e-08 5.7500163e-07 -1.0437783e-06 3.8404537e-07 -410.11148 0 1319900 -410.11148 -410.11148 8.9722237e-08 3.5456633e-07 2.762739e-08 -1.13027e-07 -410.11148 0 1319917 -410.11148 -410.11148 2.283083e-09 6.7008407e-09 2.7010227e-09 -2.5526144e-09 -410.11148 0 Loop time of 0.836134 on 1 procs for 758 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.109293861 -410.111482829 -410.111482829 Force two-norm initial, final = 0.605757 2.31875e-11 Force max component initial, final = 0.554786 5.73569e-12 Final line search alpha, max atom move = 1 5.73569e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71367 | 0.71367 | 0.71367 | 0.0 | 85.35 Neigh | 0.024735 | 0.024735 | 0.024735 | 0.0 | 2.96 Comm | 0.024178 | 0.024178 | 0.024178 | 0.0 | 2.89 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.10 Other | | 0.07248 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1319917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319917 -410.16952 -410.16952 -200.1166 206.26844 -108.83045 -697.78781 -410.16952 0 1320000 -410.17203 -410.17203 -9.4388258 -26.44763 -11.763664 9.8948168 -410.17203 0 1320100 -410.17206 -410.17206 -0.21884531 -0.1171066 0.12102071 -0.66045003 -410.17206 0 1320200 -410.17206 -410.17206 -0.14685736 -0.21936541 -0.059480999 -0.16172567 -410.17206 0 1320300 -410.17206 -410.17206 0.0099296679 0.025455148 0.015345604 -0.011011748 -410.17206 0 1320400 -410.17206 -410.17206 2.4247308e-05 0.00014127743 0.00011191872 -0.00018045422 -410.17206 0 1320500 -410.17206 -410.17206 4.3947899e-07 6.3607997e-07 8.3000931e-07 -1.4765232e-07 -410.17206 0 1320505 -410.17206 -410.17206 -6.8447543e-09 -1.6273753e-08 -1.3511897e-08 9.2513874e-09 -410.17206 0 Loop time of 0.682632 on 1 procs for 588 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.169524315 -410.172057453 -410.172057453 Force two-norm initial, final = 0.660075 4.5976e-11 Force max component initial, final = 0.597371 1.39265e-11 Final line search alpha, max atom move = 1 1.39265e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57347 | 0.57347 | 0.57347 | 0.0 | 84.01 Neigh | 0.028787 | 0.028787 | 0.028787 | 0.0 | 4.22 Comm | 0.019892 | 0.019892 | 0.019892 | 0.0 | 2.91 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.09 Other | | 0.05976 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1320505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320505 -410.23089 -410.23089 -194.58162 232.86037 -114.81391 -701.79133 -410.23089 0 1320600 -410.23339 -410.23339 18.590151 26.455385 -4.372047 33.687116 -410.23339 0 1320700 -410.23344 -410.23344 0.04498606 -1.2340883 -4.5670022 5.9360487 -410.23344 0 1320800 -410.23344 -410.23344 -0.17985825 -0.029843715 -0.25211289 -0.25761815 -410.23344 0 1320900 -410.23344 -410.23344 -0.011554365 -0.0092137892 -0.008193274 -0.017256031 -410.23344 0 1321000 -410.23344 -410.23344 -9.6073295e-06 -3.3411553e-05 -2.6662416e-06 7.255806e-06 -410.23344 0 1321013 -410.23344 -410.23344 5.7256731e-06 1.3444801e-05 4.2830482e-07 3.303914e-06 -410.23344 0 Loop time of 0.611947 on 1 procs for 508 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.230886853 -410.233442147 -410.233442147 Force two-norm initial, final = 0.669897 2.22563e-08 Force max component initial, final = 0.60069 1.15032e-08 Final line search alpha, max atom move = 1 1.15032e-08 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50092 | 0.50092 | 0.50092 | 0.0 | 81.86 Neigh | 0.039973 | 0.039973 | 0.039973 | 0.0 | 6.53 Comm | 0.018142 | 0.018142 | 0.018142 | 0.0 | 2.96 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.10 Other | | 0.0522 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1321013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321013 -410.28749 -410.28749 -171.92962 242.17855 -112.44987 -645.51756 -410.28749 0 1321100 -410.28961 -410.28961 -5.5213931 4.5950724 -8.7509039 -12.408348 -410.28961 0 1321200 -410.28962 -410.28962 0.63124495 2.3004626 0.075208407 -0.4819362 -410.28962 0 1321300 -410.28962 -410.28962 1.0697951 0.20628187 1.9895056 1.0135978 -410.28962 0 1321400 -410.28962 -410.28962 0.023261318 0.094578824 0.021227819 -0.046022689 -410.28962 0 1321500 -410.28962 -410.28962 -0.090390312 -0.10405885 -0.0018217168 -0.16529037 -410.28962 0 1321600 -410.28962 -410.28962 0.00038085993 -0.0025853632 0.00059673081 0.0031312122 -410.28962 0 1321700 -410.28962 -410.28962 0.00033951939 0.00046041517 0.00040919726 0.00014894575 -410.28962 0 1321800 -410.28962 -410.28962 -1.1173887e-06 -9.290106e-07 -1.1128895e-06 -1.310266e-06 -410.28962 0 1321865 -410.28962 -410.28962 2.2882725e-09 -1.1581411e-09 2.586868e-09 5.4360906e-09 -410.28962 0 Loop time of 0.94013 on 1 procs for 852 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.287488693 -410.289624876 -410.289624876 Force two-norm initial, final = 0.623594 6.31453e-12 Force max component initial, final = 0.552428 4.653e-12 Final line search alpha, max atom move = 1 4.653e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79875 | 0.79875 | 0.79875 | 0.0 | 84.96 Neigh | 0.032334 | 0.032334 | 0.032334 | 0.0 | 3.44 Comm | 0.026747 | 0.026747 | 0.026747 | 0.0 | 2.84 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.09 Other | | 0.08129 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 1321865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321865 -410.33223 -410.33223 -125.50824 233.39282 -98.838303 -511.07922 -410.33223 0 1321900 -410.33348 -410.33348 -3.2673377 -16.197072 7.0123576 -0.61729883 -410.33348 0 1322000 -410.33354 -410.33354 -0.27010098 -0.43612962 -0.65290413 0.27873081 -410.33354 0 1322100 -410.33354 -410.33354 -0.13863879 0.00079878547 0.43283644 -0.8495516 -410.33354 0 1322200 -410.33354 -410.33354 0.26296055 0.24334762 0.32514731 0.22038672 -410.33354 0 1322300 -410.33354 -410.33354 -0.00052462285 -0.0012964939 -0.0013506061 0.0010732314 -410.33354 0 1322400 -410.33354 -410.33354 -7.4260717e-05 -5.7834554e-05 -7.2995018e-05 -9.1952579e-05 -410.33354 0 1322500 -410.33354 -410.33354 1.2098656e-07 6.8115474e-08 9.8245023e-08 1.9659917e-07 -410.33354 0 1322569 -410.33354 -410.33354 1.568363e-09 -7.4360051e-09 -1.5104288e-08 2.7245382e-08 -410.33354 0 Loop time of 0.770567 on 1 procs for 704 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.332230678 -410.333542869 -410.333542869 Force two-norm initial, final = 0.507019 2.83875e-11 Force max component initial, final = 0.437311 2.33167e-11 Final line search alpha, max atom move = 1 2.33167e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66608 | 0.66608 | 0.66608 | 0.0 | 86.44 Neigh | 0.01486 | 0.01486 | 0.01486 | 0.0 | 1.93 Comm | 0.021254 | 0.021254 | 0.021254 | 0.0 | 2.76 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.09 Other | | 0.0675 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322569 -410.35777 -410.35777 -55.674165 201.37134 -76.024198 -292.36964 -410.35777 0 1322600 -410.35816 -410.35816 -2.072103 2.4373594 -5.8083382 -2.8453301 -410.35816 0 1322700 -410.3582 -410.3582 0.91945385 3.9835318 -1.4516842 0.22651394 -410.3582 0 1322800 -410.3582 -410.3582 1.392112 1.5894864 4.6067368 -2.0198873 -410.3582 0 1322900 -410.3582 -410.3582 0.64405452 0.99124348 1.2337091 -0.29278902 -410.3582 0 1323000 -410.3582 -410.3582 0.037671232 0.15459006 -0.037718888 -0.0038574693 -410.3582 0 1323053 -410.3582 -410.3582 0.0026271014 0.0055611547 0.0047877043 -0.0024675547 -410.3582 0 Loop time of 0.558593 on 1 procs for 484 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 = -410.357773799 -410.358200822 -410.358200822 Force two-norm initial, final = 0.319728 9.69482e-06 Force max component initial, final = 0.250143 4.75681e-06 Final line search alpha, max atom move = 1 4.75681e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47717 | 0.47717 | 0.47717 | 0.0 | 85.42 Neigh | 0.016278 | 0.016278 | 0.016278 | 0.0 | 2.91 Comm | 0.015637 | 0.015637 | 0.015637 | 0.0 | 2.80 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.09 Other | | 0.04889 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323053 -410.35857 -410.35857 28.418172 142.66891 -49.999186 -7.4152118 -410.35857 0 1323100 -410.35862 -410.35862 -1.2286433 0.11381548 -0.94464314 -2.8551021 -410.35862 0 1323200 -410.35862 -410.35862 -1.4672477 -3.2349067 -1.0963017 -0.070534549 -410.35862 0 1323300 -410.35862 -410.35862 -1.3460409 -1.1884596 -1.0937783 -1.7558848 -410.35862 0 1323400 -410.35862 -410.35862 -0.91940162 -0.80451427 -0.18269768 -1.7709929 -410.35862 0 1323500 -410.35862 -410.35862 0.024056555 0.42638364 -0.94594578 0.5917318 -410.35862 0 1323600 -410.35862 -410.35862 0.11218437 0.15474478 0.061796831 0.12001148 -410.35862 0 1323700 -410.35862 -410.35862 -0.00046837179 -0.00036726252 -0.00058862996 -0.00044922289 -410.35862 0 1323800 -410.35862 -410.35862 -2.6661177e-07 -7.0600357e-07 5.0823106e-08 -1.4465486e-07 -410.35862 0 1323900 -410.35862 -410.35862 -1.3094643e-08 1.4891449e-08 -3.2485867e-08 -2.1689512e-08 -410.35862 0 1323967 -410.35862 -410.35862 1.7966559e-09 2.6945174e-09 5.1372372e-09 -2.441787e-09 -410.35862 0 Loop time of 0.986983 on 1 procs for 914 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.35857271 -410.35861989 -410.35861989 Force two-norm initial, final = 0.132037 5.7012e-12 Force max component initial, final = 0.122058 4.39542e-12 Final line search alpha, max atom move = 1 4.39542e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86862 | 0.86862 | 0.86862 | 0.0 | 88.01 Neigh | 0.0028532 | 0.0028532 | 0.0028532 | 0.0 | 0.29 Comm | 0.026514 | 0.026514 | 0.026514 | 0.0 | 2.69 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.10 Other | | 0.08786 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 1323967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323967 -410.33306 -410.33306 112.5752 61.583798 -26.625655 302.76745 -410.33306 0 1324000 -410.33358 -410.33358 -0.76080241 5.9525496 -32.967951 24.732994 -410.33358 0 1324100 -410.33361 -410.33361 5.0992498 7.0826511 7.3193759 0.89572252 -410.33361 0 1324200 -410.33362 -410.33362 0.044848398 0.05275705 -0.03994049 0.12172863 -410.33362 0 1324300 -410.33362 -410.33362 0.014254094 0.053883455 0.0086805695 -0.019801742 -410.33362 0 1324400 -410.33362 -410.33362 -2.3384838e-07 -6.1798598e-06 4.703573e-06 7.747417e-07 -410.33362 0 1324500 -410.33362 -410.33362 -1.1517325e-07 -2.5080789e-07 -2.333217e-07 1.3860983e-07 -410.33362 0 1324534 -410.33362 -410.33362 -9.3645292e-08 -9.2076627e-08 -1.071187e-07 -8.174055e-08 -410.33362 0 Loop time of 0.630294 on 1 procs for 567 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.333059755 -410.333615316 -410.333615316 Force two-norm initial, final = 0.282926 1.40732e-10 Force max component initial, final = 0.259032 9.16565e-11 Final line search alpha, max atom move = 1 9.16565e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54044 | 0.54044 | 0.54044 | 0.0 | 85.74 Neigh | 0.017019 | 0.017019 | 0.017019 | 0.0 | 2.70 Comm | 0.017705 | 0.017705 | 0.017705 | 0.0 | 2.81 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.10 Other | | 0.05439 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1324534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324534 -410.28428 -410.28428 181.02255 -32.194564 -9.4811592 584.74337 -410.28428 0 1324600 -410.28603 -410.28603 -10.170903 -16.605668 1.1178309 -15.024872 -410.28603 0 1324700 -410.28606 -410.28606 0.33388848 0.47498364 0.67807695 -0.15139514 -410.28606 0 1324800 -410.28606 -410.28606 0.16065309 0.21911154 -0.14374084 0.40658857 -410.28606 0 1324900 -410.28606 -410.28606 -0.010595561 -0.075567728 0.051902582 -0.0081215358 -410.28606 0 1325000 -410.28606 -410.28606 0.11395108 0.13360255 0.074183464 0.13406723 -410.28606 0 1325100 -410.28606 -410.28606 0.025636477 0.00052925189 0.048270858 0.02810932 -410.28606 0 1325200 -410.28606 -410.28606 0.012178033 0.008874509 0.018850721 0.0088088687 -410.28606 0 1325300 -410.28606 -410.28606 5.0465933e-10 -2.6466764e-06 -2.5638265e-06 5.2120169e-06 -410.28606 0 1325400 -410.28606 -410.28606 3.6532102e-07 4.9711836e-07 1.1032105e-07 4.8852366e-07 -410.28606 0 1325447 -410.28606 -410.28606 7.1022276e-09 2.5267496e-08 -4.4623964e-09 5.0158346e-10 -410.28606 0 Loop time of 1.04913 on 1 procs for 913 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.284276869 -410.286058515 -410.286058515 Force two-norm initial, final = 0.531058 2.20721e-11 Force max component initial, final = 0.500319 2.16251e-11 Final line search alpha, max atom move = 1 2.16251e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8961 | 0.8961 | 0.8961 | 0.0 | 85.41 Neigh | 0.03024 | 0.03024 | 0.03024 | 0.0 | 2.88 Comm | 0.029354 | 0.029354 | 0.029354 | 0.0 | 2.80 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.09 Other | | 0.09233 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325447 -410.21829 -410.21829 222.30929 -127.44309 0.48868866 793.88227 -410.21829 0 1325500 -410.22133 -410.22133 -81.374298 -122.33712 -66.398592 -55.38718 -410.22133 0 1325600 -410.22141 -410.22141 1.072529 1.2262939 1.684971 0.30632221 -410.22141 0 1325700 -410.22141 -410.22141 0.45817007 0.60319539 0.40967941 0.3616354 -410.22141 0 1325800 -410.22141 -410.22141 0.1999049 2.6090612 -0.6066875 -1.402659 -410.22141 0 1325900 -410.22141 -410.22141 0.092385042 0.13487665 0.074845097 0.067433374 -410.22141 0 1326000 -410.22141 -410.22141 0.097726046 0.051944495 0.083741339 0.1574923 -410.22141 0 1326100 -410.22141 -410.22141 0.0020532762 0.0011153129 -0.00085994625 0.0059044619 -410.22141 0 1326200 -410.22141 -410.22141 -0.0018552816 -0.001828378 -0.0018791657 -0.0018583011 -410.22141 0 1326263 -410.22141 -410.22141 -3.3354216e-06 -3.7813941e-06 -3.6649672e-06 -2.5599034e-06 -410.22141 0 Loop time of 0.89138 on 1 procs for 816 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.218290338 -410.221407638 -410.221407638 Force two-norm initial, final = 0.727061 6.79814e-09 Force max component initial, final = 0.679359 3.23711e-09 Final line search alpha, max atom move = 1 3.23711e-09 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76779 | 0.76779 | 0.76779 | 0.0 | 86.14 Neigh | 0.019862 | 0.019862 | 0.019862 | 0.0 | 2.23 Comm | 0.024619 | 0.024619 | 0.024619 | 0.0 | 2.76 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.10 Other | | 0.07805 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326263 -410.14184 -410.14184 241.17505 -204.57042 7.9691227 920.12644 -410.14184 0 1326300 -410.14575 -410.14575 -40.438269 -44.901894 -55.48326 -20.929654 -410.14575 0 1326400 -410.14589 -410.14589 -3.0158887 -1.3084236 -6.259645 -1.4795973 -410.14589 0 1326500 -410.14589 -410.14589 -1.269642 -1.7134497 -0.84375979 -1.2517166 -410.14589 0 1326600 -410.14589 -410.14589 -1.1127952 -0.44002903 -1.3989212 -1.4994353 -410.14589 0 1326700 -410.14589 -410.14589 0.42730026 0.53491926 0.3565726 0.39040892 -410.14589 0 1326800 -410.14589 -410.14589 0.0058858296 0.028342439 0.0094120167 -0.020096967 -410.14589 0 1326900 -410.14589 -410.14589 0.0042936857 -0.012538366 0.022031886 0.0033875372 -410.14589 0 1327000 -410.14589 -410.14589 -2.8112405e-06 3.924011e-07 -9.1882291e-06 3.6210641e-07 -410.14589 0 1327100 -410.14589 -410.14589 -5.8875439e-08 -6.2039527e-08 -4.0401771e-08 -7.4185018e-08 -410.14589 0 1327171 -410.14589 -410.14589 1.1035835e-08 1.2457983e-08 8.1872152e-09 1.2462307e-08 -410.14589 0 Loop time of 1.00593 on 1 procs for 908 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.141835793 -410.145894559 -410.145894559 Force two-norm initial, final = 0.851139 1.94665e-11 Force max component initial, final = 0.787526 1.06673e-11 Final line search alpha, max atom move = 1 1.06673e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85116 | 0.85116 | 0.85116 | 0.0 | 84.61 Neigh | 0.038011 | 0.038011 | 0.038011 | 0.0 | 3.78 Comm | 0.028766 | 0.028766 | 0.028766 | 0.0 | 2.86 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.09 Other | | 0.0869 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1327171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327171 -410.06118 -410.06118 253.69564 -240.44522 18.825625 982.70651 -410.06118 0 1327200 -410.06545 -410.06545 -1.4681757 4.1511675 -32.291978 23.736283 -410.06545 0 1327300 -410.06565 -410.06565 6.9716525 6.9584329 10.8602 3.0963246 -410.06565 0 1327400 -410.06565 -410.06565 2.1250848 1.0644339 2.1917267 3.1190938 -410.06565 0 1327500 -410.06566 -410.06566 1.0678845 1.7147678 0.65202684 0.83685874 -410.06566 0 1327600 -410.06566 -410.06566 -0.32219576 -0.35801631 -0.31545806 -0.29311291 -410.06566 0 1327700 -410.06566 -410.06566 -5.3726038e-05 0.00069002791 0.0012913149 -0.0021425209 -410.06566 0 1327800 -410.06566 -410.06566 -2.0060688e-06 -3.3192373e-05 -3.446999e-05 6.1644157e-05 -410.06566 0 1327900 -410.06566 -410.06566 1.179074e-06 2.844519e-06 -5.8568302e-06 6.5495333e-06 -410.06566 0 1327961 -410.06566 -410.06566 1.3088187e-08 3.5089029e-08 -7.037446e-09 1.1212979e-08 -410.06566 0 Loop time of 0.914214 on 1 procs for 790 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.061175952 -410.06565781 -410.06565781 Force two-norm initial, final = 0.912357 3.35222e-11 Force max component initial, final = 0.841246 3.00517e-11 Final line search alpha, max atom move = 1 3.00517e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77912 | 0.77912 | 0.77912 | 0.0 | 85.22 Neigh | 0.027246 | 0.027246 | 0.027246 | 0.0 | 2.98 Comm | 0.025854 | 0.025854 | 0.025854 | 0.0 | 2.83 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.09 Other | | 0.08098 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1327961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327961 -409.98204 -409.98204 267.3381 -228.63778 31.846697 998.80538 -409.98204 0 1328000 -409.98625 -409.98625 28.744364 38.541915 20.823528 26.867648 -409.98625 0 1328100 -409.98648 -409.98648 -0.65043708 -2.1390897 0.87809254 -0.69031403 -409.98648 0 1328200 -409.98648 -409.98648 -0.89529086 -1.3196629 -1.376428 0.010218266 -409.98648 0 1328300 -409.98648 -409.98648 -0.18238768 -0.16003406 -0.48816315 0.10103418 -409.98648 0 1328400 -409.98648 -409.98648 0.090423434 0.1315007 0.0015167723 0.13825283 -409.98648 0 1328500 -409.98648 -409.98648 0.0072523112 0.0065107527 0.013057703 0.0021884784 -409.98648 0 1328600 -409.98648 -409.98648 0.00059792035 0.0015941463 0.00029716879 -9.7554056e-05 -409.98648 0 1328700 -409.98648 -409.98648 9.5580729e-05 -0.0026814301 0.0027898951 0.00017827717 -409.98648 0 1328800 -409.98648 -409.98648 -4.1952406e-08 -4.6183947e-08 -6.551684e-08 -1.415643e-08 -409.98648 0 1328804 -409.98648 -409.98648 -4.4458987e-08 -4.7998413e-08 -4.5805582e-08 -3.9572966e-08 -409.98648 0 Loop time of 0.953068 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 = -409.982039414 -409.986484713 -409.986484713 Force two-norm initial, final = 0.922636 6.80628e-11 Force max component initial, final = 0.855202 4.11159e-11 Final line search alpha, max atom move = 1 4.11159e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81018 | 0.81018 | 0.81018 | 0.0 | 85.01 Neigh | 0.032763 | 0.032763 | 0.032763 | 0.0 | 3.44 Comm | 0.026874 | 0.026874 | 0.026874 | 0.0 | 2.82 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.09 Other | | 0.08221 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1328804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328804 -409.90938 -409.90938 275.55304 -183.38421 41.025186 969.01815 -409.90938 0 1328900 -409.91338 -409.91338 2.145053 -4.8838453 26.193188 -14.874183 -409.91338 0 1329000 -409.91339 -409.91339 1.2404344 0.25126573 2.9026288 0.56740861 -409.91339 0 1329100 -409.91339 -409.91339 2.4179165 3.8982865 -1.1381474 4.4936106 -409.91339 0 1329200 -409.91339 -409.91339 0.16703661 0.20293615 0.19663969 0.10153399 -409.91339 0 1329300 -409.91339 -409.91339 0.022486113 0.024285233 0.024575487 0.01859762 -409.91339 0 1329400 -409.91339 -409.91339 0.00010878767 0.00042330412 -0.00029026747 0.00019332637 -409.91339 0 1329444 -409.91339 -409.91339 3.6366383e-07 2.5096924e-06 5.7210215e-06 -7.1397224e-06 -409.91339 0 Loop time of 0.730374 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 = -409.909380466 -409.913391647 -409.913391647 Force two-norm initial, final = 0.886569 2.31458e-08 Force max component initial, final = 0.829883 6.11363e-09 Final line search alpha, max atom move = 1 6.11363e-09 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60761 | 0.60761 | 0.60761 | 0.0 | 83.19 Neigh | 0.038474 | 0.038474 | 0.038474 | 0.0 | 5.27 Comm | 0.021866 | 0.021866 | 0.021866 | 0.0 | 2.99 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.09 Other | | 0.06162 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 1329444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329444 -409.84672 -409.84672 268.56473 -124.20127 41.207912 888.68754 -409.84672 0 1329500 -409.84989 -409.84989 -33.561596 16.409346 -62.093621 -55.000512 -409.84989 0 1329600 -409.84998 -409.84998 0.069234282 -1.1490369 -2.106141 3.4628808 -409.84998 0 1329700 -409.84998 -409.84998 1.260587 2.9643959 0.89538017 -0.078015192 -409.84998 0 1329800 -409.84998 -409.84998 0.047941548 0.38696709 -0.36089661 0.11775417 -409.84998 0 1329900 -409.84998 -409.84998 0.0080300869 0.0047289652 0.0068750299 0.012486266 -409.84998 0 1330000 -409.84998 -409.84998 0.00011396999 0.00052603358 -0.00046294641 0.00027882278 -409.84998 0 1330095 -409.84998 -409.84998 4.3159276e-06 1.2873211e-06 4.5913883e-06 7.0690735e-06 -409.84998 0 Loop time of 0.719574 on 1 procs for 651 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.84672019 -409.849983614 -409.849983614 Force two-norm initial, final = 0.805415 9.32099e-09 Force max component initial, final = 0.761268 6.05481e-09 Final line search alpha, max atom move = 1 6.05481e-09 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59455 | 0.59455 | 0.59455 | 0.0 | 82.62 Neigh | 0.042315 | 0.042315 | 0.042315 | 0.0 | 5.88 Comm | 0.021203 | 0.021203 | 0.021203 | 0.0 | 2.95 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.09 Other | | 0.06073 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 79 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330095 -409.79566 -409.79566 239.75501 -74.557687 31.619313 762.20339 -409.79566 0 1330100 -409.79731 -409.79731 -174.61041 -62.616317 -173.93911 -287.27582 -409.79731 0 1330200 -409.798 -409.798 1.2502435 16.02091 -9.2256464 -3.0445325 -409.798 0 1330300 -409.79801 -409.79801 1.0485328 -0.5908452 2.4098822 1.3265613 -409.79801 0 1330400 -409.79801 -409.79801 0.64947898 0.40424637 1.3688662 0.17532437 -409.79801 0 1330500 -409.79801 -409.79801 0.00799382 0.044954412 -0.026701368 0.0057284168 -409.79801 0 1330600 -409.79801 -409.79801 -0.0023026626 0.04119651 -0.078023058 0.02991856 -409.79801 0 1330700 -409.79801 -409.79801 0.0064806877 0.0061253551 0.0090933682 0.0042233399 -409.79801 0 1330800 -409.79801 -409.79801 -4.5552882e-07 -3.564069e-06 5.9611709e-06 -3.7636884e-06 -409.79801 0 1330851 -409.79801 -409.79801 2.339664e-06 -2.9376177e-05 2.8650676e-05 7.7444931e-06 -409.79801 0 Loop time of 0.85164 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 = -409.795658377 -409.798008924 -409.798008924 Force two-norm initial, final = 0.686336 3.59242e-08 Force max component initial, final = 0.653074 2.51776e-08 Final line search alpha, max atom move = 1 2.51776e-08 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72079 | 0.72079 | 0.72079 | 0.0 | 84.64 Neigh | 0.03166 | 0.03166 | 0.03166 | 0.0 | 3.72 Comm | 0.024372 | 0.024372 | 0.024372 | 0.0 | 2.86 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.09 Other | | 0.07385 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4225 ave 4225 max 4225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 1330851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330851 -409.75629 -409.75629 191.73493 -48.18333 17.036897 606.35122 -409.75629 0 1330900 -409.7577 -409.7577 -2.4199567 -8.0753319 4.9188514 -4.1033896 -409.7577 0 1331000 -409.75775 -409.75775 -0.32901531 -0.35570831 -1.0867378 0.45540014 -409.75775 0 1331100 -409.75775 -409.75775 -0.1401831 -0.10073655 -0.36857951 0.048766781 -409.75775 0 1331200 -409.75775 -409.75775 -0.023087843 -0.01804115 -0.031397904 -0.019824473 -409.75775 0 1331300 -409.75775 -409.75775 3.3488998e-05 -0.00019714206 -8.8714336e-05 0.00038632339 -409.75775 0 1331400 -409.75775 -409.75775 -2.6273275e-09 -6.5342207e-08 -1.3325939e-08 7.0786163e-08 -409.75775 0 1331485 -409.75775 -409.75775 3.0007856e-08 6.5262218e-08 2.0230754e-08 4.5305957e-09 -409.75775 0 Loop time of 0.71993 on 1 procs for 634 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.756290624 -409.757752017 -409.757752017 Force two-norm initial, final = 0.544033 5.8825e-11 Force max component initial, final = 0.519648 5.59428e-11 Final line search alpha, max atom move = 1 5.59428e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60992 | 0.60992 | 0.60992 | 0.0 | 84.72 Neigh | 0.025361 | 0.025361 | 0.025361 | 0.0 | 3.52 Comm | 0.020874 | 0.020874 | 0.020874 | 0.0 | 2.90 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.09 Other | | 0.063 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331485 -409.72841 -409.72841 135.54428 -37.275572 4.8975407 439.01088 -409.72841 0 1331500 -409.72905 -409.72905 -12.253717 -52.441958 6.9809834 8.6998228 -409.72905 0 1331600 -409.72916 -409.72916 4.5361282 2.4656705 7.4714662 3.671248 -409.72916 0 1331700 -409.72916 -409.72916 0.49906362 1.4135558 -0.33786142 0.42149653 -409.72916 0 1331800 -409.72916 -409.72916 0.3951902 0.15278499 0.74638074 0.28640487 -409.72916 0 1331900 -409.72916 -409.72916 -0.048203373 -0.10215433 -0.025183598 -0.017272188 -409.72916 0 1331969 -409.72916 -409.72916 -0.00077642797 -0.0086448435 0.016678926 -0.010363367 -409.72916 0 Loop time of 0.555904 on 1 procs for 484 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.728413568 -409.72915744 -409.72915744 Force two-norm initial, final = 0.392934 1.89977e-05 Force max component initial, final = 0.376302 1.42985e-05 Final line search alpha, max atom move = 1 1.42985e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47335 | 0.47335 | 0.47335 | 0.0 | 85.15 Neigh | 0.016915 | 0.016915 | 0.016915 | 0.0 | 3.04 Comm | 0.015772 | 0.015772 | 0.015772 | 0.0 | 2.84 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.10 Other | | 0.04923 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331969 -409.71254 -409.71254 82.978455 -22.116021 0.26971178 270.78167 -409.71254 0 1332000 -409.71279 -409.71279 8.6513822 -1.0779238 32.683781 -5.6517106 -409.71279 0 1332100 -409.71281 -409.71281 0.4179606 0.8472899 0.57714451 -0.17055259 -409.71281 0 1332200 -409.71281 -409.71281 0.032299409 0.030649688 0.031241137 0.035007401 -409.71281 0 1332300 -409.71281 -409.71281 0.0010022797 0.0011203921 0.0010699225 0.00081652456 -409.71281 0 1332400 -409.71281 -409.71281 1.3656767e-07 -4.8605466e-07 1.0336474e-06 -1.3788975e-07 -409.71281 0 1332500 -409.71281 -409.71281 8.3974947e-09 -6.5122402e-09 -4.6364594e-09 3.6341184e-08 -409.71281 0 1332501 -409.71281 -409.71281 -8.7768981e-08 -1.3362251e-07 -9.0589328e-08 -3.9095108e-08 -409.71281 0 Loop time of 0.591731 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 = -409.712541728 -409.71280611 -409.71280611 Force two-norm initial, final = 0.241112 1.42777e-10 Force max component initial, final = 0.232132 1.14561e-10 Final line search alpha, max atom move = 1 1.14561e-10 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50642 | 0.50642 | 0.50642 | 0.0 | 85.58 Neigh | 0.014865 | 0.014865 | 0.014865 | 0.0 | 2.51 Comm | 0.016711 | 0.016711 | 0.016711 | 0.0 | 2.82 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.10 Other | | 0.05303 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1332501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332501 -409.70956 -409.70956 39.915641 12.370002 1.5436431 105.83328 -409.70956 0 1332600 -409.7096 -409.7096 -0.59355507 -0.45145053 -0.68743891 -0.64177576 -409.7096 0 1332700 -409.7096 -409.7096 -0.0047869204 -0.023067996 0.030567357 -0.021860122 -409.7096 0 1332800 -409.7096 -409.7096 -0.00056841958 1.4450036e-05 -0.0017977201 7.8011296e-05 -409.7096 0 1332900 -409.7096 -409.7096 2.4885481e-06 1.4405556e-06 3.634463e-06 2.3906257e-06 -409.7096 0 1332906 -409.7096 -409.7096 6.9557898e-07 3.2888275e-05 -3.0555316e-05 -2.4622205e-07 -409.7096 0 Loop time of 0.441714 on 1 procs for 405 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.709563751 -409.70959894 -409.70959894 Force two-norm initial, final = 0.0936121 3.8849e-08 Force max component initial, final = 0.0907341 2.8197e-08 Final line search alpha, max atom move = 1 2.8197e-08 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38434 | 0.38434 | 0.38434 | 0.0 | 87.01 Neigh | 0.0049164 | 0.0049164 | 0.0049164 | 0.0 | 1.11 Comm | 0.012244 | 0.012244 | 0.012244 | 0.0 | 2.77 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.11 Other | | 0.0396 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332906 -409.71953 -409.71953 -2.4097735 49.106419 3.8331498 -60.168889 -409.71953 0 1333000 -409.71958 -409.71958 3.3918954 2.7121421 5.3946823 2.0688618 -409.71958 0 1333100 -409.71958 -409.71958 -0.67163694 -0.51790993 0.15370543 -1.6507063 -409.71958 0 1333200 -409.71958 -409.71958 -0.32746789 -0.39872002 -0.12587074 -0.4578129 -409.71958 0 1333300 -409.71958 -409.71958 -0.37094964 -0.37444542 -0.41175881 -0.32664467 -409.71958 0 1333400 -409.71958 -409.71958 -7.1445602e-05 -0.00013372758 -0.00015861481 7.8005582e-05 -409.71958 0 1333500 -409.71958 -409.71958 -9.2407711e-07 7.8109443e-06 -5.5654992e-06 -5.0176764e-06 -409.71958 0 1333563 -409.71958 -409.71958 4.4099553e-06 9.9643191e-06 4.292339e-07 2.8363128e-06 -409.71958 0 Loop time of 0.682315 on 1 procs for 657 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.719528877 -409.719577487 -409.719577487 Force two-norm initial, final = 0.073665 8.91372e-09 Force max component initial, final = 0.0515864 8.54271e-09 Final line search alpha, max atom move = 1 8.54271e-09 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59551 | 0.59551 | 0.59551 | 0.0 | 87.28 Neigh | 0.0074086 | 0.0074086 | 0.0074086 | 0.0 | 1.09 Comm | 0.018805 | 0.018805 | 0.018805 | 0.0 | 2.76 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.09 Other | | 0.05984 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4246 ave 4246 max 4246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1333563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333563 -409.74133 -409.74133 -57.520327 60.786328 1.9704152 -235.31772 -409.74133 0 1333600 -409.74163 -409.74163 -6.5753334 4.7406686 -13.806748 -10.65992 -409.74163 0 1333700 -409.74164 -409.74164 -2.0933367 -2.3784928 0.49873042 -4.4002479 -409.74164 0 1333800 -409.74164 -409.74164 -2.0075484 -4.9244849 -1.154761 0.056600643 -409.74164 0 1333900 -409.74164 -409.74164 -0.98230153 0.25057758 -2.2919736 -0.90550859 -409.74164 0 1334000 -409.74164 -409.74164 -0.29336825 -0.37501879 -0.34296094 -0.16212504 -409.74164 0 1334100 -409.74164 -409.74164 -0.0020797794 -0.0048143138 0.00044023105 -0.0018652554 -409.74164 0 1334200 -409.74164 -409.74164 -0.00210799 -0.0033011375 -0.0011863856 -0.0018364471 -409.74164 0 1334300 -409.74164 -409.74164 -3.0070368e-05 -2.7219353e-05 -3.6000854e-05 -2.6990896e-05 -409.74164 0 1334400 -409.74164 -409.74164 -6.6707194e-08 -8.1070518e-08 -3.8216689e-08 -8.0834375e-08 -409.74164 0 1334409 -409.74164 -409.74164 1.7457346e-08 4.5870865e-08 4.9008022e-08 -4.2506848e-08 -409.74164 0 Loop time of 0.928186 on 1 procs for 846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.741328287 -409.741643165 -409.741643165 Force two-norm initial, final = 0.22117 6.8813e-11 Force max component initial, final = 0.20175 4.20147e-11 Final line search alpha, max atom move = 1 4.20147e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80577 | 0.80577 | 0.80577 | 0.0 | 86.81 Neigh | 0.011349 | 0.011349 | 0.011349 | 0.0 | 1.22 Comm | 0.026001 | 0.026001 | 0.026001 | 0.0 | 2.80 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.10 Other | | 0.08395 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334409 -409.77384 -409.77384 -124.12677 55.573649 -7.0754943 -420.87847 -409.77384 0 1334500 -409.77469 -409.77469 -2.4400884 1.1884738 -6.1886503 -2.3200887 -409.77469 0 1334600 -409.77469 -409.77469 1.0155071 0.6291801 1.1823325 1.2350086 -409.77469 0 1334700 -409.77469 -409.77469 0.32778857 0.46486961 0.25682358 0.2616725 -409.77469 0 1334800 -409.77469 -409.77469 0.36566952 0.25800368 0.48207615 0.35692872 -409.77469 0 1334900 -409.77469 -409.77469 0.070480775 0.12168606 0.06261082 0.027145441 -409.77469 0 1335000 -409.77469 -409.77469 0.13227073 0.1873352 -0.022402274 0.23187927 -409.77469 0 1335100 -409.77469 -409.77469 0.22250953 0.36397684 0.0424741 0.26107766 -409.77469 0 1335200 -409.77469 -409.77469 -4.8911354e-05 0.0010530689 -0.00023030032 -0.0009695026 -409.77469 0 1335300 -409.77469 -409.77469 -4.6903013e-09 1.0183921e-07 7.2270389e-09 -1.2313715e-07 -409.77469 0 1335399 -409.77469 -409.77469 -7.518335e-09 -5.8042142e-09 -2.1727338e-08 4.9765475e-09 -409.77469 0 Loop time of 1.0649 on 1 procs for 990 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.773835739 -409.77469427 -409.77469427 Force two-norm initial, final = 0.382579 2.01369e-11 Force max component initial, final = 0.360819 1.86245e-11 Final line search alpha, max atom move = 1 1.86245e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9187 | 0.9187 | 0.9187 | 0.0 | 86.27 Neigh | 0.020006 | 0.020006 | 0.020006 | 0.0 | 1.88 Comm | 0.029985 | 0.029985 | 0.029985 | 0.0 | 2.82 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 0.10 Other | | 0.09497 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1335399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335399 -409.81707 -409.81707 -192.69276 53.719823 -21.963236 -609.83488 -409.81707 0 1335400 -409.81715 -409.81715 172.1513 249.01252 214.44305 52.99831 -409.81715 0 1335500 -409.81873 -409.81873 20.086981 30.219547 24.498772 5.5426228 -409.81873 0 1335600 -409.81874 -409.81874 0.53517321 4.0878522 2.8769152 -5.3592478 -409.81874 0 1335700 -409.81875 -409.81875 0.4384834 1.7228624 1.5736751 -1.9810873 -409.81875 0 1335800 -409.81875 -409.81875 -0.18922771 -0.18663978 -0.20467729 -0.17636607 -409.81875 0 1335892 -409.81875 -409.81875 0.0026015233 -0.013355861 0.038766027 -0.017605595 -409.81875 0 Loop time of 0.551976 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 = -409.817065695 -409.818746155 -409.818746155 Force two-norm initial, final = 0.548973 3.91847e-05 Force max component initial, final = 0.522749 3.32237e-05 Final line search alpha, max atom move = 1 3.32237e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44145 | 0.44145 | 0.44145 | 0.0 | 79.98 Neigh | 0.046569 | 0.046569 | 0.046569 | 0.0 | 8.44 Comm | 0.017785 | 0.017785 | 0.017785 | 0.0 | 3.22 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.09 Other | | 0.04558 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 1335892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335892 -409.87178 -409.87178 -248.26569 71.040967 -35.664272 -780.17377 -409.87178 0 1335900 -409.87368 -409.87368 78.90905 202.04549 -4.0007503 38.682405 -409.87368 0 1336000 -409.87445 -409.87445 -1.2470632 3.7878451 -1.1526675 -6.3763671 -409.87445 0 1336100 -409.87445 -409.87445 1.1535039 2.8150365 1.5511162 -0.9056409 -409.87445 0 1336200 -409.87445 -409.87445 0.34558246 1.5338776 -0.11668319 -0.38044706 -409.87445 0 1336300 -409.87445 -409.87445 -0.18615668 0.12475775 -0.020640195 -0.66258759 -409.87445 0 1336400 -409.87445 -409.87445 0.010403603 -0.019866631 0.034918276 0.016159165 -409.87445 0 1336500 -409.87445 -409.87445 -6.3538189e-05 0.0001484161 -0.00027721444 -6.1816229e-05 -409.87445 0 1336521 -409.87445 -409.87445 -8.4875771e-05 0.00035984054 -0.00035341244 -0.00026105542 -409.87445 0 Loop time of 0.68903 on 1 procs for 629 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.871777124 -409.874451821 -409.874451821 Force two-norm initial, final = 0.700796 5.15043e-07 Force max component initial, final = 0.668641 3.08299e-07 Final line search alpha, max atom move = 1 3.08299e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5755 | 0.5755 | 0.5755 | 0.0 | 83.52 Neigh | 0.03299 | 0.03299 | 0.03299 | 0.0 | 4.79 Comm | 0.020386 | 0.020386 | 0.020386 | 0.0 | 2.96 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.10 Other | | 0.05932 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336521 -409.93798 -409.93798 -278.96611 109.53795 -41.690475 -904.7458 -409.93798 0 1336600 -409.94157 -409.94157 -15.526738 -25.835286 -11.717874 -9.0270533 -409.94157 0 1336700 -409.94158 -409.94158 -13.514756 3.2667997 -14.118772 -29.692296 -409.94158 0 1336800 -409.94159 -409.94159 -2.249764 -4.1079744 -1.0706602 -1.5706573 -409.94159 0 1336900 -409.94159 -409.94159 -0.59700886 -5.5135986 3.3383709 0.38420119 -409.94159 0 1337000 -409.94159 -409.94159 0.52823631 0.019966956 0.84588021 0.71886177 -409.94159 0 1337100 -409.94159 -409.94159 0.18621368 -0.054178924 0.38473027 0.22808969 -409.94159 0 1337200 -409.94159 -409.94159 0.05681733 0.094942357 -0.00080207647 0.076311711 -409.94159 0 1337249 -409.94159 -409.94159 -0.014169809 -0.011883968 -0.016868751 -0.013756707 -409.94159 0 Loop time of 0.805675 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 = -409.937980436 -409.941593409 -409.941593409 Force two-norm initial, final = 0.81475 2.70089e-05 Force max component initial, final = 0.775222 1.445e-05 Final line search alpha, max atom move = 1 1.445e-05 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67375 | 0.67375 | 0.67375 | 0.0 | 83.63 Neigh | 0.037354 | 0.037354 | 0.037354 | 0.0 | 4.64 Comm | 0.023839 | 0.023839 | 0.023839 | 0.0 | 2.96 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.09 Other | | 0.06984 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1337249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337249 -410.01375 -410.01375 -284.84885 154.1839 -37.734433 -970.99603 -410.01375 0 1337300 -410.01786 -410.01786 -18.171184 -5.7091456 -12.704341 -36.100067 -410.01786 0 1337400 -410.01802 -410.01802 5.2499036 -1.3728805 10.519387 6.6032038 -410.01802 0 1337500 -410.01802 -410.01802 1.040946 4.6795367 -0.53637816 -1.0203206 -410.01802 0 1337600 -410.01802 -410.01802 1.0233557 2.1641537 0.34891464 0.55699888 -410.01802 0 1337700 -410.01802 -410.01802 0.06172135 -0.065585342 0.28473875 -0.033989361 -410.01802 0 1337800 -410.01802 -410.01802 0.0022464404 -0.0030560093 -0.005074929 0.01487026 -410.01802 0 1337900 -410.01802 -410.01802 0.00023378796 0.0006142767 -0.0009726543 0.0010597415 -410.01802 0 1338000 -410.01802 -410.01802 2.9027693e-06 -1.1519327e-05 -1.3082539e-05 3.3310174e-05 -410.01802 0 1338093 -410.01802 -410.01802 -3.7819718e-09 -5.112674e-09 -4.3983442e-09 -1.8348972e-09 -410.01802 0 Loop time of 0.945573 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 = -410.013745744 -410.018024265 -410.018024265 Force two-norm initial, final = 0.87944 6.7926e-12 Force max component initial, final = 0.83177 4.37764e-12 Final line search alpha, max atom move = 1 4.37764e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7855 | 0.7855 | 0.7855 | 0.0 | 83.07 Neigh | 0.04787 | 0.04787 | 0.04787 | 0.0 | 5.06 Comm | 0.028165 | 0.028165 | 0.028165 | 0.0 | 2.98 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.09 Other | | 0.08295 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 1338093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338093 -410.09512 -410.09512 -274.26867 187.44156 -28.117573 -982.12999 -410.09512 0 1338100 -410.09838 -410.09838 -28.942184 -66.444275 -33.897283 13.515007 -410.09838 0 1338200 -410.09964 -410.09964 -6.8163819 -16.692338 12.395604 -16.152411 -410.09964 0 1338300 -410.09967 -410.09967 0.72612386 1.8986468 -0.3650856 0.64481035 -410.09967 0 1338400 -410.09967 -410.09967 -0.42929184 -0.10201739 -0.73443854 -0.45141958 -410.09967 0 1338500 -410.09967 -410.09967 0.033843416 0.0076351376 0.048131468 0.045763641 -410.09967 0 1338600 -410.09967 -410.09967 0.00047730455 0.00024468507 0.00073991636 0.00044731223 -410.09967 0 1338700 -410.09967 -410.09967 3.2339757e-08 7.3269985e-07 3.6979545e-07 -1.005476e-06 -410.09967 0 1338792 -410.09967 -410.09967 9.568184e-10 2.4567594e-09 1.3266259e-09 -9.1293009e-10 -410.09967 0 Loop time of 0.789877 on 1 procs for 699 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.095118986 -410.099672778 -410.099672778 Force two-norm initial, final = 0.895421 4.18221e-12 Force max component initial, final = 0.841089 2.10295e-12 Final line search alpha, max atom move = 1 2.10295e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65081 | 0.65081 | 0.65081 | 0.0 | 82.39 Neigh | 0.045426 | 0.045426 | 0.045426 | 0.0 | 5.75 Comm | 0.02364 | 0.02364 | 0.02364 | 0.0 | 2.99 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.10 Other | | 0.06905 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 Neighbor list builds = 97 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 : 1338792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338792 -410.17674 -410.17674 -259.16884 189.83063 -20.626906 -946.71024 -410.17674 0 1338800 -410.17991 -410.17991 23.22183 156.71363 -85.104748 -1.9433894 -410.17991 0 1338900 -410.18113 -410.18113 -0.74283573 0.95066337 -1.6283432 -1.5508274 -410.18113 0 1339000 -410.18113 -410.18113 -0.74890932 -0.33333341 -0.83345406 -1.0799405 -410.18113 0 1339100 -410.18113 -410.18113 -0.559022 -0.6189648 -0.24455362 -0.81354759 -410.18113 0 1339200 -410.18113 -410.18113 -0.02594548 -0.079332738 -0.21040549 0.21190179 -410.18113 0 1339300 -410.18113 -410.18113 0.0049064329 0.015659156 0.0073124822 -0.0082523395 -410.18113 0 1339400 -410.18113 -410.18113 -0.00011186763 -9.3954858e-05 -6.6767285e-05 -0.00017488074 -410.18113 0 1339500 -410.18113 -410.18113 1.4547823e-07 -1.4767605e-05 1.0461812e-05 4.7422277e-06 -410.18113 0 1339600 -410.18113 -410.18113 -5.9354209e-08 -8.3618926e-08 -4.9628377e-08 -4.4815324e-08 -410.18113 0 1339615 -410.18113 -410.18113 7.1860909e-11 -1.5804834e-10 6.6499139e-10 -2.9136033e-10 -410.18113 0 Loop time of 0.889579 on 1 procs for 823 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.176740028 -410.181132181 -410.181132181 Force two-norm initial, final = 0.865821 2.38428e-12 Force max component initial, final = 0.810557 5.6924e-13 Final line search alpha, max atom move = 1 5.6924e-13 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74636 | 0.74636 | 0.74636 | 0.0 | 83.90 Neigh | 0.038229 | 0.038229 | 0.038229 | 0.0 | 4.30 Comm | 0.026083 | 0.026083 | 0.026083 | 0.0 | 2.93 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.10 Other | | 0.07789 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1339615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339615 -410.25246 -410.25246 -244.78217 150.751 -21.119226 -863.97828 -410.25246 0 1339700 -410.2562 -410.2562 -0.11000503 17.487807 4.7421068 -22.559929 -410.2562 0 1339800 -410.2562 -410.2562 -1.0464105 -1.1693114 -1.7830734 -0.18684678 -410.2562 0 1339900 -410.2562 -410.2562 -0.33497765 0.16163139 -1.5720622 0.40549788 -410.2562 0 1340000 -410.2562 -410.2562 -0.15338285 0.17077692 -1.3500132 0.71908778 -410.2562 0 1340100 -410.2562 -410.2562 -0.0055312814 -0.0040634468 -0.0029265409 -0.0096038566 -410.2562 0 1340200 -410.2562 -410.2562 -0.00048037373 -0.00095391381 -0.00069797378 0.0002107664 -410.2562 0 1340300 -410.2562 -410.2562 -2.335819e-05 -1.3118613e-05 3.6577713e-05 -9.3533671e-05 -410.2562 0 1340400 -410.2562 -410.2562 -5.143085e-09 -7.7130302e-09 -3.2805758e-09 -4.4356489e-09 -410.2562 0 1340500 -410.2562 -410.2562 -1.1536048e-08 -3.0290699e-08 4.9143693e-09 -9.2318158e-09 -410.2562 0 1340515 -410.2562 -410.2562 1.302498e-09 3.1393346e-09 -5.4382511e-09 6.2064107e-09 -410.2562 0 Loop time of 0.98189 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 = -410.252457153 -410.256204612 -410.256204612 Force two-norm initial, final = 0.787393 7.7356e-12 Force max component initial, final = 0.739556 5.31375e-12 Final line search alpha, max atom move = 1 5.31375e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83631 | 0.83631 | 0.83631 | 0.0 | 85.17 Neigh | 0.028307 | 0.028307 | 0.028307 | 0.0 | 2.88 Comm | 0.028069 | 0.028069 | 0.028069 | 0.0 | 2.86 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.10 Other | | 0.08803 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1340515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340515 -410.31565 -410.31565 -221.4749 79.000186 -24.813895 -718.611 -410.31565 0 1340600 -410.31825 -410.31825 -5.8741823 -9.9508045 -9.5415241 1.8697817 -410.31825 0 1340700 -410.31826 -410.31826 -1.0290319 -0.46477307 0.082412929 -2.7047354 -410.31826 0 1340800 -410.31826 -410.31826 -0.079325598 -0.21955179 -0.0061031168 -0.012321891 -410.31826 0 1340900 -410.31826 -410.31826 -0.00079033817 -0.00015853527 -0.00062528245 -0.0015871968 -410.31826 0 1341000 -410.31826 -410.31826 5.2369033e-08 5.8461484e-08 8.1352518e-08 1.7293095e-08 -410.31826 0 1341055 -410.31826 -410.31826 2.2353634e-09 5.4169839e-10 4.6645601e-09 1.4998318e-09 -410.31826 0 Loop time of 0.611424 on 1 procs for 540 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.315648371 -410.31826359 -410.31826359 Force two-norm initial, final = 0.649822 5.28429e-12 Force max component initial, final = 0.614994 3.99129e-12 Final line search alpha, max atom move = 1 3.99129e-12 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50358 | 0.50358 | 0.50358 | 0.0 | 82.36 Neigh | 0.035378 | 0.035378 | 0.035378 | 0.0 | 5.79 Comm | 0.018313 | 0.018313 | 0.018313 | 0.0 | 3.00 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.01 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.09 Other | | 0.05351 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1341055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341055 -410.35958 -410.35958 -173.58674 -5.5938369 -19.035328 -496.13106 -410.35958 0 1341100 -410.36079 -410.36079 1.7414651 0.88040344 0.43800401 3.905988 -410.36079 0 1341200 -410.36082 -410.36082 -0.97139259 2.7315059 -3.1239444 -2.5217393 -410.36082 0 1341300 -410.36083 -410.36083 -0.43866366 0.25945297 -0.49960457 -1.0758394 -410.36083 0 1341400 -410.36083 -410.36083 -0.29471078 0.12780032 -0.39752586 -0.61440679 -410.36083 0 1341425 -410.36083 -410.36083 0.037872588 0.095853847 0.04577327 -0.028009353 -410.36083 0 Loop time of 0.440846 on 1 procs for 370 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.359575131 -410.360826974 -410.360826974 Force two-norm initial, final = 0.446444 9.46583e-05 Force max component initial, final = 0.424515 8.19981e-05 Final line search alpha, max atom move = 1 8.19981e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35361 | 0.35361 | 0.35361 | 0.0 | 80.21 Neigh | 0.035053 | 0.035053 | 0.035053 | 0.0 | 7.95 Comm | 0.014077 | 0.014077 | 0.014077 | 0.0 | 3.19 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.10 Other | | 0.0376 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1341425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341425 -410.37877 -410.37877 -98.127576 -88.796075 2.6527669 -208.23942 -410.37877 0 1341500 -410.37901 -410.37901 -1.8276554 -2.9707558 -6.1220122 3.6098019 -410.37901 0 1341600 -410.37901 -410.37901 -1.1611854 -0.30957335 2.4311825 -5.6051654 -410.37901 0 1341700 -410.37901 -410.37901 2.9007535 1.2033585 3.384357 4.1145449 -410.37901 0 1341800 -410.37901 -410.37901 0.17938863 0.22304229 0.0097581572 0.30536544 -410.37901 0 1341900 -410.37901 -410.37901 -0.0022948048 -0.001555427 0.0018858341 -0.0072148215 -410.37901 0 1342000 -410.37901 -410.37901 -0.00067410758 -0.00075629983 -0.00088771233 -0.00037831059 -410.37901 0 1342100 -410.37901 -410.37901 -3.9782709e-07 -3.2495773e-06 8.732928e-07 1.1828032e-06 -410.37901 0 1342200 -410.37901 -410.37901 4.6813212e-09 -1.8651374e-08 -2.2383871e-08 5.5079209e-08 -410.37901 0 1342256 -410.37901 -410.37901 7.1567131e-09 9.7138788e-09 7.8530147e-09 3.9032458e-09 -410.37901 0 Loop time of 0.911796 on 1 procs for 831 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.378767338 -410.37901334 -410.37901334 Force two-norm initial, final = 0.203087 1.19477e-11 Force max component initial, final = 0.178155 8.31002e-12 Final line search alpha, max atom move = 1 8.31002e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78619 | 0.78619 | 0.78619 | 0.0 | 86.22 Neigh | 0.016011 | 0.016011 | 0.016011 | 0.0 | 1.76 Comm | 0.0263 | 0.0263 | 0.0263 | 0.0 | 2.88 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.10 Other | | 0.08222 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 31 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 : 1342256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342256 -410.37128 -410.37128 -8.573069 -163.40109 36.683135 100.99874 -410.37128 0 1342300 -410.37138 -410.37138 0.5204075 -4.1920156 16.781358 -11.02812 -410.37138 0 1342400 -410.37138 -410.37138 -1.5784624 -3.5323979 -0.46275453 -0.74023489 -410.37138 0 1342500 -410.37138 -410.37138 -0.96397598 -0.86073712 -0.58663591 -1.4445549 -410.37138 0 1342600 -410.37138 -410.37138 -0.8155433 -0.2201351 -1.5433457 -0.68314914 -410.37138 0 1342700 -410.37138 -410.37138 -0.36669209 -0.87069154 -0.025712775 -0.20367194 -410.37138 0 1342778 -410.37138 -410.37138 -0.047021476 -0.071273624 -0.035653168 -0.034137637 -410.37138 0 Loop time of 0.564316 on 1 procs for 522 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.371283395 -410.371384401 -410.371384401 Force two-norm initial, final = 0.171781 8.45974e-05 Force max component initial, final = 0.139784 6.09796e-05 Final line search alpha, max atom move = 1 6.09796e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49222 | 0.49222 | 0.49222 | 0.0 | 87.22 Neigh | 0.0043201 | 0.0043201 | 0.0043201 | 0.0 | 0.77 Comm | 0.015868 | 0.015868 | 0.015868 | 0.0 | 2.81 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.09 Other | | 0.05128 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1342778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342778 -410.33983 -410.33983 74.592703 -224.2314 74.778506 373.231 -410.33983 0 1342800 -410.34051 -410.34051 38.66901 53.399733 24.201477 38.40582 -410.34051 0 1342900 -410.34058 -410.34058 -2.7634653 -3.0491734 -1.5000659 -3.7411568 -410.34058 0 1343000 -410.34058 -410.34058 -1.9805951 -0.96860333 -2.9109035 -2.0622786 -410.34058 0 1343100 -410.34058 -410.34058 -1.0147938 -1.5630767 -0.56679143 -0.91451336 -410.34058 0 1343200 -410.34058 -410.34058 0.30527453 0.13321729 0.12979475 0.65281156 -410.34058 0 1343300 -410.34058 -410.34058 0.15734241 -0.037447535 -0.06427254 0.5737473 -410.34058 0 1343400 -410.34058 -410.34058 0.059260583 0.019531547 0.08018898 0.078061223 -410.34058 0 1343500 -410.34058 -410.34058 0.073116543 0.12221551 -0.013428674 0.11056279 -410.34058 0 1343600 -410.34058 -410.34058 1.4542908e-05 -3.8352571e-06 4.5835768e-05 1.6282135e-06 -410.34058 0 1343700 -410.34058 -410.34058 -1.0680374e-07 -1.0636375e-07 -1.2032852e-07 -9.3718948e-08 -410.34058 0 1343779 -410.34058 -410.34058 -3.9620886e-09 9.2244333e-11 -1.6753438e-08 4.7749278e-09 -410.34058 0 Loop time of 1.07998 on 1 procs for 1001 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.339827872 -410.340579474 -410.340579474 Force two-norm initial, final = 0.394052 1.50893e-11 Force max component initial, final = 0.319285 1.43316e-11 Final line search alpha, max atom move = 1 1.43316e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93382 | 0.93382 | 0.93382 | 0.0 | 86.47 Neigh | 0.01616 | 0.01616 | 0.01616 | 0.0 | 1.50 Comm | 0.03051 | 0.03051 | 0.03051 | 0.0 | 2.83 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.0011334 | 0.0011334 | 0.0011334 | 0.0 | 0.10 Other | | 0.09816 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1343779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343779 -410.29049 -410.29049 136.05073 -267.67938 107.493 568.33858 -410.29049 0 1343800 -410.29199 -410.29199 6.2648634 20.423273 -5.1342498 3.5055671 -410.29199 0 1343900 -410.29215 -410.29215 1.057805 0.49585872 1.5098527 1.1677035 -410.29215 0 1344000 -410.29215 -410.29215 -0.032151213 0.047001279 -0.014675281 -0.12877964 -410.29215 0 1344100 -410.29215 -410.29215 -0.028425632 -0.008709364 -0.033220436 -0.043347095 -410.29215 0 1344200 -410.29215 -410.29215 -0.018300377 -0.018313125 -0.020235485 -0.016352519 -410.29215 0 1344281 -410.29215 -410.29215 4.2686994e-06 1.9081993e-06 9.99226e-06 9.0563882e-07 -410.29215 0 Loop time of 0.564925 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 = -410.290487312 -410.292148464 -410.292148464 Force two-norm initial, final = 0.571193 1.27616e-08 Force max component initial, final = 0.48622 8.54858e-09 Final line search alpha, max atom move = 1 8.54858e-09 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47409 | 0.47409 | 0.47409 | 0.0 | 83.92 Neigh | 0.023413 | 0.023413 | 0.023413 | 0.0 | 4.14 Comm | 0.016785 | 0.016785 | 0.016785 | 0.0 | 2.97 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.10 Other | | 0.05 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1344281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344281 -410.23042 -410.23042 175.37628 -287.46372 128.3977 685.19486 -410.23042 0 1344300 -410.23256 -410.23256 -49.736122 -111.92746 16.131454 -53.412362 -410.23256 0 1344400 -410.23277 -410.23277 0.9092368 0.71565255 1.1152932 0.89676466 -410.23277 0 1344500 -410.23277 -410.23277 0.90328993 -0.28718802 2.0404329 0.95662494 -410.23277 0 1344600 -410.23277 -410.23277 0.068862636 0.095049582 0.018154744 0.093383582 -410.23277 0 1344700 -410.23277 -410.23277 -0.00089349413 0.014045494 0.0094379485 -0.026163925 -410.23277 0 1344800 -410.23277 -410.23277 -5.363192e-06 -4.3173012e-06 -4.9077521e-06 -6.8645226e-06 -410.23277 0 1344900 -410.23277 -410.23277 -2.5081303e-07 -3.4988421e-07 -1.2141187e-07 -2.8114302e-07 -410.23277 0 1344933 -410.23277 -410.23277 2.2269777e-10 1.7390593e-08 2.8016699e-09 -1.952417e-08 -410.23277 0 Loop time of 0.742717 on 1 procs for 652 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.230415296 -410.232771079 -410.232771079 Force two-norm initial, final = 0.677263 2.52761e-11 Force max component initial, final = 0.586252 1.67019e-11 Final line search alpha, max atom move = 1 1.67019e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62511 | 0.62511 | 0.62511 | 0.0 | 84.16 Neigh | 0.028764 | 0.028764 | 0.028764 | 0.0 | 3.87 Comm | 0.02187 | 0.02187 | 0.02187 | 0.0 | 2.94 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.10 Other | | 0.0661 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1344933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344933 -410.28152 -410.28152 -183.03225 -29.720415 35.546996 -554.92334 -410.28152 0 1345000 -410.28306 -410.28306 0.79626438 10.809445 -10.500858 2.0802066 -410.28306 0 1345100 -410.28308 -410.28308 0.088628124 0.079587753 0.019110986 0.16718563 -410.28308 0 1345200 -410.28308 -410.28308 -0.13838718 0.05721502 -0.1407259 -0.33165066 -410.28308 0 1345300 -410.28308 -410.28308 -4.0185524e-05 -0.0056909588 0.0057098801 -0.00013947785 -410.28308 0 1345400 -410.28308 -410.28308 3.6818402e-06 2.9607434e-06 3.0296007e-06 5.0551766e-06 -410.28308 0 1345459 -410.28308 -410.28308 -1.3225233e-08 -6.7311216e-08 3.4672949e-08 -7.0374313e-09 -410.28308 0 Loop time of 0.621148 on 1 procs for 526 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.281520208 -410.283076567 -410.283076567 Force two-norm initial, final = 0.502553 6.54529e-11 Force max component initial, final = 0.474855 5.75892e-11 Final line search alpha, max atom move = 1 5.75892e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51717 | 0.51717 | 0.51717 | 0.0 | 83.26 Neigh | 0.02997 | 0.02997 | 0.02997 | 0.0 | 4.83 Comm | 0.018323 | 0.018323 | 0.018323 | 0.0 | 2.95 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.10 Other | | 0.05499 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1345459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345459 -410.22132 -410.22132 186.51207 -293.7503 171.9635 681.32302 -410.22132 0 1345500 -410.22351 -410.22351 8.114197 11.770674 2.7125696 9.8593475 -410.22351 0 1345600 -410.22362 -410.22362 1.9027618 0.58862383 3.5077738 1.6118878 -410.22362 0 1345700 -410.22362 -410.22362 1.1237079 0.57796454 1.9159959 0.87716321 -410.22362 0 1345800 -410.22362 -410.22362 0.95708921 2.2380551 0.19192606 0.44128645 -410.22362 0 1345900 -410.22362 -410.22362 -0.0059635478 -0.53129978 0.072895561 0.44051357 -410.22362 0 1346000 -410.22362 -410.22362 0.030640728 0.027996541 0.050694982 0.013230661 -410.22362 0 1346100 -410.22362 -410.22362 -1.0512167e-05 2.2657164e-05 -0.00021346558 0.00015927191 -410.22362 0 1346200 -410.22362 -410.22362 -5.1626209e-06 -2.6841166e-06 -1.4370649e-06 -1.1366681e-05 -410.22362 0 1346300 -410.22362 -410.22362 1.6678118e-07 1.7558337e-07 1.0236525e-07 2.2239493e-07 -410.22362 0 1346391 -410.22362 -410.22362 -3.2540014e-09 -2.7231477e-10 -5.0700482e-09 -4.4196414e-09 -410.22362 0 Loop time of 0.984821 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 = -410.221320802 -410.223617387 -410.223617387 Force two-norm initial, final = 0.682741 6.98709e-12 Force max component initial, final = 0.582932 4.33802e-12 Final line search alpha, max atom move = 1 4.33802e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84792 | 0.84792 | 0.84792 | 0.0 | 86.10 Neigh | 0.021584 | 0.021584 | 0.021584 | 0.0 | 2.19 Comm | 0.027704 | 0.027704 | 0.027704 | 0.0 | 2.81 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.10 Other | | 0.08648 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1346391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346391 -410.16169 -410.16169 205.29943 -250.80782 164.22017 702.48595 -410.16169 0 1346400 -410.16352 -410.16352 -180.34819 -408.05507 88.070446 -221.05993 -410.16352 0 1346500 -410.16401 -410.16401 0.27326018 0.63234791 -0.004836038 0.19226865 -410.16401 0 1346600 -410.16401 -410.16401 1.0464738 0.25815318 2.361335 0.51993324 -410.16401 0 1346700 -410.16401 -410.16401 0.40502237 -0.020228175 0.56237624 0.67291904 -410.16401 0 1346800 -410.16401 -410.16401 -0.0082771327 -0.01299828 -0.0036092876 -0.0082238301 -410.16401 0 1346900 -410.16401 -410.16401 -1.2579791e-05 -2.0680372e-05 -1.1601591e-06 -1.5898842e-05 -410.16401 0 1347000 -410.16401 -410.16401 -1.5956624e-09 2.4114469e-07 1.6870383e-07 -4.146355e-07 -410.16401 0 1347042 -410.16401 -410.16401 -3.3940319e-08 1.0850138e-08 -4.6416296e-08 -6.6254799e-08 -410.16401 0 Loop time of 0.72471 on 1 procs for 651 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.161688627 -410.164008889 -410.164008889 Force two-norm initial, final = 0.6848 7.06232e-11 Force max component initial, final = 0.601123 5.66869e-11 Final line search alpha, max atom move = 1 5.66869e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61962 | 0.61962 | 0.61962 | 0.0 | 85.50 Neigh | 0.018379 | 0.018379 | 0.018379 | 0.0 | 2.54 Comm | 0.020809 | 0.020809 | 0.020809 | 0.0 | 2.87 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.10 Other | | 0.06502 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1347042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347042 -410.10724 -410.10724 219.56895 -168.37568 148.9057 678.17683 -410.10724 0 1347100 -410.10925 -410.10925 -2.5086376 -9.1783846 10.227371 -8.5748997 -410.10925 0 1347200 -410.10929 -410.10929 -2.3392407 -4.0619319 0.8514848 -3.807275 -410.10929 0 1347300 -410.10929 -410.10929 -2.1839549 -0.61486566 -4.8256571 -1.1113418 -410.10929 0 1347400 -410.10929 -410.10929 0.13383941 -1.0830805 -0.2173089 1.7019076 -410.10929 0 1347500 -410.10929 -410.10929 0.024933129 0.077969857 0.031300064 -0.034470533 -410.10929 0 1347600 -410.10929 -410.10929 0.00078866413 0.0018682529 -0.012040488 0.012538228 -410.10929 0 1347700 -410.10929 -410.10929 -1.9969227e-05 -2.0110878e-05 -9.9438685e-06 -2.9852935e-05 -410.10929 0 1347800 -410.10929 -410.10929 -1.9026649e-07 2.0651698e-07 -3.7388181e-07 -4.0343463e-07 -410.10929 0 1347880 -410.10929 -410.10929 1.0943019e-09 -5.0244039e-09 -1.3201709e-09 9.6274804e-09 -410.10929 0 Loop time of 0.923989 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 = -410.107242504 -410.109291453 -410.109291453 Force two-norm initial, final = 0.64045 1.29151e-11 Force max component initial, final = 0.580413 8.23876e-12 Final line search alpha, max atom move = 1 8.23876e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78911 | 0.78911 | 0.78911 | 0.0 | 85.40 Neigh | 0.024988 | 0.024988 | 0.024988 | 0.0 | 2.70 Comm | 0.026397 | 0.026397 | 0.026397 | 0.0 | 2.86 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.09 Other | | 0.08247 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 1347880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347880 -410.06151 -410.06151 220.89578 -73.098812 127.20205 608.58411 -410.06151 0 1347900 -410.06293 -410.06293 58.82348 96.576391 17.047196 62.846852 -410.06293 0 1348000 -410.06308 -410.06308 -1.8322282 -3.0653047 -0.79528916 -1.6360908 -410.06308 0 1348100 -410.06308 -410.06308 -0.86361121 -0.2449364 -0.92040444 -1.4254928 -410.06308 0 1348200 -410.06308 -410.06308 -0.57773657 -0.63865605 -0.71637579 -0.37817786 -410.06308 0 1348300 -410.06309 -410.06309 -0.0034403488 -0.11178967 0.037767354 0.063701265 -410.06309 0 1348400 -410.06309 -410.06309 -0.0031527158 -0.011418638 -0.0012661357 0.0032266262 -410.06309 0 1348500 -410.06309 -410.06309 -0.00081983665 -0.00053800351 -0.00060232317 -0.0013191833 -410.06309 0 1348600 -410.06309 -410.06309 -3.4190203e-05 -1.8175438e-05 -2.0207873e-05 -6.4187297e-05 -410.06309 0 1348700 -410.06309 -410.06309 1.1239052e-07 8.734409e-08 2.0592208e-07 4.3905392e-08 -410.06309 0 1348774 -410.06309 -410.06309 -2.5106527e-09 1.7483204e-09 -6.0659253e-09 -3.2143531e-09 -410.06309 0 Loop time of 0.99555 on 1 procs for 894 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.061510786 -410.063085141 -410.063085141 Force two-norm initial, final = 0.560661 8.18639e-12 Force max component initial, final = 0.520943 5.1932e-12 Final line search alpha, max atom move = 1 5.1932e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85051 | 0.85051 | 0.85051 | 0.0 | 85.43 Neigh | 0.02558 | 0.02558 | 0.02558 | 0.0 | 2.57 Comm | 0.02866 | 0.02866 | 0.02866 | 0.0 | 2.88 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.09 Other | | 0.08968 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1348774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348774 -410.0266 -410.0266 197.37489 -4.524246 98.805317 497.8436 -410.0266 0 1348800 -410.02754 -410.02754 -0.34210852 -1.4113262 -3.9769006 4.3619013 -410.02754 0 1348900 -410.0276 -410.0276 -1.7010014 -2.5616912 -0.57486046 -1.9664525 -410.0276 0 1349000 -410.0276 -410.0276 0.3464564 0.29772566 0.41627146 0.32537208 -410.0276 0 1349100 -410.0276 -410.0276 0.40007052 0.58708065 0.31445044 0.29868047 -410.0276 0 1349200 -410.0276 -410.0276 0.035293983 0.040336063 0.031069907 0.034475978 -410.0276 0 1349300 -410.0276 -410.0276 -0.01360666 -0.010665913 -0.014663722 -0.015490344 -410.0276 0 1349400 -410.0276 -410.0276 -2.1399224e-05 -2.6775338e-05 2.5106677e-05 -6.2529011e-05 -410.0276 0 1349500 -410.0276 -410.0276 5.2860255e-08 2.8956391e-06 2.8740693e-06 -5.6111276e-06 -410.0276 0 1349600 -410.0276 -410.0276 -1.45672e-08 3.4338129e-09 3.8856353e-09 -5.1021049e-08 -410.0276 0 1349634 -410.0276 -410.0276 3.3488011e-09 9.5783658e-09 4.2302152e-09 -3.7621775e-09 -410.0276 0 Loop time of 0.907495 on 1 procs for 860 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.026595786 -410.027603249 -410.027603249 Force two-norm initial, final = 0.453459 1.14644e-11 Force max component initial, final = 0.426225 8.20194e-12 Final line search alpha, max atom move = 1 8.20194e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78179 | 0.78179 | 0.78179 | 0.0 | 86.15 Neigh | 0.018549 | 0.018549 | 0.018549 | 0.0 | 2.04 Comm | 0.025516 | 0.025516 | 0.025516 | 0.0 | 2.81 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.09 Other | | 0.08059 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1349634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349634 -410.00344 -410.00344 147.36844 18.00624 65.53177 358.56732 -410.00344 0 1349700 -410.00391 -410.00391 1.1781469 1.7372789 -1.3200345 3.1171962 -410.00391 0 1349800 -410.00392 -410.00392 -0.39549063 -0.28926861 -0.52595533 -0.37124794 -410.00392 0 1349900 -410.00392 -410.00392 -0.32233663 -0.61064484 -0.27266957 -0.083695483 -410.00392 0 1350000 -410.00392 -410.00392 -0.066660872 0.005481275 -0.13536207 -0.070101826 -410.00392 0 1350100 -410.00392 -410.00392 -0.013803018 -0.059358861 0.032824359 -0.014874554 -410.00392 0 1350200 -410.00392 -410.00392 -0.00020867449 -1.925836e-05 0.000732071 -0.0013388361 -410.00392 0 1350295 -410.00392 -410.00392 0.00011279095 0.00029593399 -0.00022607824 0.00026851711 -410.00392 0 Loop time of 0.727739 on 1 procs for 661 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.003437029 -410.003922979 -410.003922979 Force two-norm initial, final = 0.324435 4.28725e-07 Force max component initial, final = 0.307033 2.53432e-07 Final line search alpha, max atom move = 1 2.53432e-07 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61881 | 0.61881 | 0.61881 | 0.0 | 85.03 Neigh | 0.022519 | 0.022519 | 0.022519 | 0.0 | 3.09 Comm | 0.020974 | 0.020974 | 0.020974 | 0.0 | 2.88 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.10 Other | | 0.06459 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1350295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350295 -409.99231 -409.99231 86.28216 18.867453 32.02453 207.9545 -409.99231 0 1350300 -409.9924 -409.9924 -29.563462 -21.768333 -37.085026 -29.837025 -409.9924 0 1350400 -409.99245 -409.99245 -0.4363319 -1.5287067 0.44144554 -0.22173454 -409.99245 0 1350500 -409.99245 -409.99245 -0.59939188 -0.24009265 -2.3451308 0.78704783 -409.99245 0 1350600 -409.99245 -409.99245 -0.36862065 0.065409023 -0.65635605 -0.51491491 -409.99245 0 1350700 -409.99245 -409.99245 -0.048816487 -0.14151745 0.0086770423 -0.013609055 -409.99245 0 1350800 -409.99245 -409.99245 -0.011602187 -0.09819143 0.10235393 -0.038969057 -409.99245 0 1350900 -409.99245 -409.99245 -0.01775522 -0.017554626 -0.013242377 -0.022468657 -409.99245 0 1350958 -409.99245 -409.99245 -0.043911701 -0.048029853 -0.059264046 -0.024441204 -409.99245 0 Loop time of 0.697323 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 = -409.992313113 -409.992450113 -409.992450113 Force two-norm initial, final = 0.185881 7.03027e-05 Force max component initial, final = 0.178088 5.07566e-05 Final line search alpha, max atom move = 1 5.07566e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60471 | 0.60471 | 0.60471 | 0.0 | 86.72 Neigh | 0.0094855 | 0.0094855 | 0.0094855 | 0.0 | 1.36 Comm | 0.019742 | 0.019742 | 0.019742 | 0.0 | 2.83 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.10 Other | | 0.06252 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 1350958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350958 -409.99322 -409.99322 27.151427 24.96901 1.0955568 55.389715 -409.99322 0 1351000 -409.99323 -409.99323 0.087086093 0.34409868 -0.84601247 0.76317207 -409.99323 0 1351100 -409.99323 -409.99323 0.22621181 0.43329137 0.36209544 -0.11675139 -409.99323 0 1351200 -409.99323 -409.99323 0.20950115 0.17040067 0.23175148 0.2263513 -409.99323 0 1351300 -409.99323 -409.99323 0.17110745 0.1993465 0.21130771 0.10266816 -409.99323 0 1351327 -409.99323 -409.99323 0.057994189 0.053975786 0.056184738 0.063822044 -409.99323 0 Loop time of 0.394425 on 1 procs for 369 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 = -409.993215042 -409.993229353 -409.993229353 Force two-norm initial, final = 0.0541194 0.000123696 Force max component initial, final = 0.0474378 5.46593e-05 Final line search alpha, max atom move = 1 5.46593e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34535 | 0.34535 | 0.34535 | 0.0 | 87.56 Neigh | 0.0024312 | 0.0024312 | 0.0024312 | 0.0 | 0.62 Comm | 0.010843 | 0.010843 | 0.010843 | 0.0 | 2.75 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.09 Other | | 0.03535 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351327 -410.00587 -410.00587 -37.090439 20.273495 -29.29723 -102.24758 -410.00587 0 1351400 -410.006 -410.006 -0.84878437 -1.0182788 -0.8522133 -0.67586106 -410.006 0 1351500 -410.006 -410.006 0.12487431 0.97893215 -0.14327143 -0.46103779 -410.006 0 1351600 -410.006 -410.006 0.14818753 0.21242417 0.1045348 0.12760363 -410.006 0 1351700 -410.006 -410.006 0.022400254 0.018052037 0.016723336 0.032425388 -410.006 0 1351800 -410.006 -410.006 0.00082848835 0.00076170877 0.00086440072 0.00085935554 -410.006 0 1351882 -410.006 -410.006 2.0013309e-07 -1.3517207e-06 -1.5785146e-07 2.1099715e-06 -410.006 0 Loop time of 0.612086 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 = -410.005871454 -410.005998114 -410.005998114 Force two-norm initial, final = 0.106105 2.44717e-09 Force max component initial, final = 0.0875702 1.80709e-09 Final line search alpha, max atom move = 1 1.80709e-09 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53227 | 0.53227 | 0.53227 | 0.0 | 86.96 Neigh | 0.0071089 | 0.0071089 | 0.0071089 | 0.0 | 1.16 Comm | 0.016873 | 0.016873 | 0.016873 | 0.0 | 2.76 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.10 Other | | 0.05512 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1351882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351882 -410.02984 -410.02984 -103.63207 11.055373 -59.94942 -262.00216 -410.02984 0 1351900 -410.03027 -410.03027 -15.741793 -19.844597 -21.15513 -6.2256514 -410.03027 0 1352000 -410.03031 -410.03031 -1.9794792 -0.47986271 -0.98241305 -4.4761617 -410.03031 0 1352100 -410.03031 -410.03031 0.039811995 0.21113431 0.27800441 -0.36970273 -410.03031 0 1352200 -410.03031 -410.03031 -0.0091906187 0.022576835 0.037939115 -0.088087806 -410.03031 0 1352300 -410.03031 -410.03031 -0.00035041589 -0.0024691399 0.0013629805 5.4911735e-05 -410.03031 0 1352380 -410.03031 -410.03031 0.00034247953 0.00046795098 0.00023699708 0.00032249055 -410.03031 0 Loop time of 0.569835 on 1 procs for 498 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.029836714 -410.030309301 -410.030309301 Force two-norm initial, final = 0.248561 5.29629e-07 Force max component initial, final = 0.224384 4.00721e-07 Final line search alpha, max atom move = 1 4.00721e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47551 | 0.47551 | 0.47551 | 0.0 | 83.45 Neigh | 0.027419 | 0.027419 | 0.027419 | 0.0 | 4.81 Comm | 0.016662 | 0.016662 | 0.016662 | 0.0 | 2.92 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.09 Other | | 0.04962 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1352380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352380 -410.06457 -410.06457 -152.9598 36.333121 -87.114925 -408.09761 -410.06457 0 1352400 -410.06546 -410.06546 -2.3856231 -28.9396 7.8713644 13.911366 -410.06546 0 1352500 -410.06554 -410.06554 1.9099894 1.5688589 4.0248736 0.13623569 -410.06554 0 1352600 -410.06555 -410.06555 1.9187604 0.60873301 0.80777358 4.3397747 -410.06555 0 1352700 -410.06555 -410.06555 1.3413609 0.55588468 0.39224885 3.0759491 -410.06555 0 1352800 -410.06555 -410.06555 0.5562414 0.7144862 0.51323811 0.4409999 -410.06555 0 1352900 -410.06555 -410.06555 -0.35378082 -0.71875202 -0.30584986 -0.036740586 -410.06555 0 1352977 -410.06555 -410.06555 0.0034583481 0.020673938 -0.00023772007 -0.010061174 -410.06555 0 Loop time of 0.693679 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 = -410.064566198 -410.06554878 -410.06554878 Force two-norm initial, final = 0.381457 2.03164e-05 Force max component initial, final = 0.349472 1.77009e-05 Final line search alpha, max atom move = 1 1.77009e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58594 | 0.58594 | 0.58594 | 0.0 | 84.47 Neigh | 0.024939 | 0.024939 | 0.024939 | 0.0 | 3.60 Comm | 0.020384 | 0.020384 | 0.020384 | 0.0 | 2.94 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.10 Other | | 0.06162 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1352977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352977 -410.10902 -410.10902 -177.92417 100.43305 -108.45215 -525.7534 -410.10902 0 1353000 -410.11042 -410.11042 127.6708 190.14435 133.69562 59.17244 -410.11042 0 1353100 -410.11055 -410.11055 3.1770245 6.3311275 3.4928411 -0.29289492 -410.11055 0 1353200 -410.11056 -410.11056 0.75012559 -0.77256819 1.1637444 1.8592006 -410.11056 0 1353300 -410.11056 -410.11056 0.20674478 -0.57141252 0.16085663 1.0307902 -410.11056 0 1353400 -410.11056 -410.11056 -0.024655336 -0.16083809 -0.025578063 0.11245014 -410.11056 0 1353500 -410.11056 -410.11056 -0.02950214 -0.019444101 -0.029253167 -0.039809151 -410.11056 0 1353600 -410.11056 -410.11056 -0.00066359731 0.0015508615 -0.0030446588 -0.00049699462 -410.11056 0 1353619 -410.11056 -410.11056 0.0018563466 -0.00082846679 0.0035551772 0.0028423294 -410.11056 0 Loop time of 0.727022 on 1 procs for 642 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.109024444 -410.110556077 -410.110556077 Force two-norm initial, final = 0.493638 4.40781e-06 Force max component initial, final = 0.450164 3.04362e-06 Final line search alpha, max atom move = 1 3.04362e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60952 | 0.60952 | 0.60952 | 0.0 | 83.84 Neigh | 0.033019 | 0.033019 | 0.033019 | 0.0 | 4.54 Comm | 0.021216 | 0.021216 | 0.021216 | 0.0 | 2.92 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.10 Other | | 0.0624 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 63 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353619 -410.16118 -410.16118 -186.33058 172.85768 -125.21762 -606.63179 -410.16118 0 1353700 -410.16314 -410.16314 13.667107 6.8803896 29.651186 4.469745 -410.16314 0 1353800 -410.16318 -410.16318 -1.5453534 0.99944637 -2.0731051 -3.5624015 -410.16318 0 1353900 -410.16318 -410.16318 0.31804073 -1.2170404 1.2056236 0.96553894 -410.16318 0 1354000 -410.16318 -410.16318 -0.31017263 -0.329114 -0.16993712 -0.43146676 -410.16318 0 1354100 -410.16318 -410.16318 -0.055898611 -0.016236096 -0.10969592 -0.041763814 -410.16318 0 1354200 -410.16318 -410.16318 -0.00161601 -0.0059145243 -0.007163244 0.0082297384 -410.16318 0 1354300 -410.16318 -410.16318 -0.001696934 -0.0077752967 0.0083876723 -0.0057031777 -410.16318 0 1354400 -410.16318 -410.16318 -5.9326806e-07 -7.0497184e-07 -5.7945362e-07 -4.9537873e-07 -410.16318 0 1354500 -410.16318 -410.16318 -8.7509084e-10 1.7550484e-09 -7.4086416e-09 3.0283206e-09 -410.16318 0 Loop time of 0.995915 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 = -410.161182696 -410.163176968 -410.163176968 Force two-norm initial, final = 0.578403 8.0968e-12 Force max component initial, final = 0.519332 6.34169e-12 Final line search alpha, max atom move = 1 6.34169e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8379 | 0.8379 | 0.8379 | 0.0 | 84.13 Neigh | 0.042139 | 0.042139 | 0.042139 | 0.0 | 4.23 Comm | 0.028594 | 0.028594 | 0.028594 | 0.0 | 2.87 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.09 Other | | 0.08617 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1354500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354500 -410.21768 -410.21768 -187.60805 223.49646 -139.35132 -646.96929 -410.21768 0 1354600 -410.21993 -410.21993 4.8079394 11.661846 6.4703839 -3.7084119 -410.21993 0 1354700 -410.21993 -410.21993 -1.053167 -0.54087298 0.15297424 -2.7716022 -410.21993 0 1354800 -410.21993 -410.21993 -0.27262128 -0.63095049 -0.70165633 0.51474297 -410.21993 0 1354900 -410.21993 -410.21993 0.14122382 0.078913101 0.17736229 0.16739607 -410.21993 0 1355000 -410.21993 -410.21993 0.00021069993 0.00020554938 0.00019564951 0.0002309009 -410.21993 0 1355065 -410.21993 -410.21993 -0.00011623446 -0.0001212231 -0.00013959931 -8.788096e-05 -410.21993 0 Loop time of 0.63897 on 1 procs for 565 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.217682817 -410.219934017 -410.219934017 Force two-norm initial, final = 0.626106 1.85473e-07 Force max component initial, final = 0.553772 1.19477e-07 Final line search alpha, max atom move = 1 1.19477e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54342 | 0.54342 | 0.54342 | 0.0 | 85.05 Neigh | 0.020575 | 0.020575 | 0.020575 | 0.0 | 3.22 Comm | 0.018191 | 0.018191 | 0.018191 | 0.0 | 2.85 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.10 Other | | 0.05605 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 36 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 : 1355065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355065 -410.27372 -410.27372 -179.5215 248.12561 -149.43288 -637.25722 -410.27372 0 1355100 -410.27578 -410.27578 -25.010048 -7.7167286 -16.629008 -50.684407 -410.27578 0 1355200 -410.27588 -410.27588 -0.83173639 -0.78128605 -0.83300067 -0.88092247 -410.27588 0 1355300 -410.27588 -410.27588 -0.97943003 -0.39305104 -1.5898378 -0.95540125 -410.27588 0 1355400 -410.27588 -410.27588 -0.2959844 -0.4903501 -0.15307174 -0.24453135 -410.27588 0 1355500 -410.27588 -410.27588 -0.71307799 -1.1500064 -0.58805344 -0.40117416 -410.27588 0 1355578 -410.27588 -410.27588 0.00010629144 7.2152315e-05 0.00027344653 -2.6724517e-05 -410.27588 0 Loop time of 0.572713 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 = -410.273717824 -410.275884165 -410.275884165 Force two-norm initial, final = 0.625473 7.90598e-07 Force max component initial, final = 0.545367 2.33999e-07 Final line search alpha, max atom move = 1 2.33999e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47949 | 0.47949 | 0.47949 | 0.0 | 83.72 Neigh | 0.027228 | 0.027228 | 0.027228 | 0.0 | 4.75 Comm | 0.016573 | 0.016573 | 0.016573 | 0.0 | 2.89 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.09 Other | | 0.04879 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 53 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355578 -410.32306 -410.32306 -150.59759 255.78741 -149.09012 -558.49006 -410.32306 0 1355600 -410.32456 -410.32456 28.449196 19.836603 44.20425 21.306733 -410.32456 0 1355700 -410.32469 -410.32469 19.514573 13.49932 16.283023 28.761375 -410.32469 0 1355800 -410.32471 -410.32471 -2.9854809 -3.8770193 -2.7697319 -2.3096915 -410.32471 0 1355900 -410.32471 -410.32471 -0.036277668 -0.13665953 0.052513748 -0.024687221 -410.32471 0 1356000 -410.32471 -410.32471 0.00076068904 0.00090461767 0.00064512447 0.00073232499 -410.32471 0 1356100 -410.32471 -410.32471 -1.9655361e-08 -1.9343139e-07 -7.5516991e-08 2.099823e-07 -410.32471 0 1356196 -410.32471 -410.32471 7.7873547e-09 1.5018537e-08 3.2800733e-09 5.0634535e-09 -410.32471 0 Loop time of 0.696833 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 = -410.32306299 -410.324707505 -410.324707505 Force two-norm initial, final = 0.562543 1.55376e-11 Force max component initial, final = 0.477881 1.28457e-11 Final line search alpha, max atom move = 1 1.28457e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58497 | 0.58497 | 0.58497 | 0.0 | 83.95 Neigh | 0.030672 | 0.030672 | 0.030672 | 0.0 | 4.40 Comm | 0.020284 | 0.020284 | 0.020284 | 0.0 | 2.91 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.03 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.10 Other | | 0.06005 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1356196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356196 -410.35836 -410.35836 -93.838157 246.86412 -133.58253 -394.79606 -410.35836 0 1356200 -410.35883 -410.35883 -381.90169 -247.37907 -326.74744 -571.57854 -410.35883 0 1356300 -410.35916 -410.35916 -5.2133479 -14.581718 -6.8435813 5.7852554 -410.35916 0 1356400 -410.35917 -410.35917 -2.4843697 -0.55617957 -6.0002073 -0.8967223 -410.35917 0 1356500 -410.35917 -410.35917 -0.50007823 -1.4745852 -1.1239604 1.098311 -410.35917 0 1356600 -410.35917 -410.35917 -0.11317166 -0.34763569 0.2053866 -0.1972659 -410.35917 0 1356700 -410.35917 -410.35917 -0.0087217063 -0.0037691881 -0.0040170213 -0.01837891 -410.35917 0 1356800 -410.35917 -410.35917 -0.00083616624 -0.00068507443 -0.00092839472 -0.00089502957 -410.35917 0 1356900 -410.35917 -410.35917 -5.9461203e-05 -0.0012954884 0.00017455945 0.00094254538 -410.35917 0 1357000 -410.35917 -410.35917 8.969634e-09 4.6151591e-08 -5.8494297e-08 3.9251608e-08 -410.35917 0 1357100 -410.35917 -410.35917 4.1435595e-10 -2.3909684e-09 -3.9399821e-09 7.5740183e-09 -410.35917 0 1357129 -410.35917 -410.35917 3.7488053e-09 4.7854326e-09 5.7253528e-09 7.3563047e-10 -410.35917 0 Loop time of 1.10263 on 1 procs for 933 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.358355521 -410.359173613 -410.359173613 Force two-norm initial, final = 0.428031 7.05908e-12 Force max component initial, final = 0.337769 4.8985e-12 Final line search alpha, max atom move = 1 4.8985e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92325 | 0.92325 | 0.92325 | 0.0 | 83.73 Neigh | 0.051297 | 0.051297 | 0.051297 | 0.0 | 4.65 Comm | 0.031827 | 0.031827 | 0.031827 | 0.0 | 2.89 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0010774 | 0.0010774 | 0.0010774 | 0.0 | 0.10 Other | | 0.09499 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 1357129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357129 -410.37242 -410.37242 -12.825024 215.77073 -104.90022 -149.34559 -410.37242 0 1357200 -410.37256 -410.37256 4.6148767 5.4321957 3.921918 4.4905166 -410.37256 0 1357300 -410.37257 -410.37257 0.53432008 -0.55141923 0.18059134 1.9737881 -410.37257 0 1357400 -410.37257 -410.37257 0.028178707 0.34600089 0.2390821 -0.50054686 -410.37257 0 1357500 -410.37257 -410.37257 3.2722883e-06 0.00032793455 -0.0001014706 -0.00021664708 -410.37257 0 1357577 -410.37257 -410.37257 1.3075616e-09 3.0799095e-08 -2.1998844e-09 -2.4676526e-08 -410.37257 0 Loop time of 0.491295 on 1 procs for 448 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.372421028 -410.3725679 -410.3725679 Force two-norm initial, final = 0.245303 1.59624e-10 Force max component initial, final = 0.184588 4.37304e-11 Final line search alpha, max atom move = 1 4.37304e-11 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42528 | 0.42528 | 0.42528 | 0.0 | 86.56 Neigh | 0.0091882 | 0.0091882 | 0.0091882 | 0.0 | 1.87 Comm | 0.013507 | 0.013507 | 0.013507 | 0.0 | 2.75 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.10 Other | | 0.04275 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1357577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357577 -410.36061 -410.36061 79.769727 159.02004 -69.933147 150.22229 -410.36061 0 1357600 -410.36079 -410.36079 -42.748612 -33.413033 -58.157032 -36.675772 -410.36079 0 1357700 -410.3608 -410.3608 -2.212571 -5.8966344 -0.5817451 -0.1593336 -410.3608 0 1357800 -410.3608 -410.3608 -0.8697982 0.16438859 -1.2955488 -1.4782344 -410.3608 0 1357900 -410.3608 -410.3608 -0.52469465 -0.58885221 -0.59215982 -0.39307192 -410.3608 0 1358000 -410.3608 -410.3608 0.013853 0.27922446 0.25736195 -0.49502741 -410.3608 0 1358100 -410.3608 -410.3608 0.0027492578 0.0056441927 0.00088926725 0.0017143134 -410.3608 0 1358200 -410.3608 -410.3608 3.6760008e-06 3.5895559e-05 9.6243912e-08 -2.49638e-05 -410.3608 0 1358300 -410.3608 -410.3608 1.3213731e-07 -7.5697217e-07 -5.079556e-07 1.6613397e-06 -410.3608 0 1358380 -410.3608 -410.3608 4.5533911e-08 4.040038e-08 1.5579509e-08 8.0621843e-08 -410.3608 0 Loop time of 0.874589 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 = -410.360611131 -410.360800549 -410.360800549 Force two-norm initial, final = 0.20449 7.93612e-11 Force max component initial, final = 0.136037 6.89698e-11 Final line search alpha, max atom move = 1 6.89698e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75725 | 0.75725 | 0.75725 | 0.0 | 86.58 Neigh | 0.01474 | 0.01474 | 0.01474 | 0.0 | 1.69 Comm | 0.02412 | 0.02412 | 0.02412 | 0.0 | 2.76 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.11 Other | | 0.07735 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358380 -410.3228 -410.3228 166.99946 80.259401 -36.987457 457.72644 -410.3228 0 1358400 -410.32386 -410.32386 -77.704741 -8.5045802 -114.2916 -110.31805 -410.32386 0 1358500 -410.32395 -410.32395 0.30198939 0.18727639 -0.21762364 0.93631542 -410.32395 0 1358600 -410.32395 -410.32395 1.1868519 1.1121794 1.9616682 0.48670803 -410.32395 0 1358700 -410.32395 -410.32395 -0.72373863 -0.67124757 -0.3679293 -1.132039 -410.32395 0 1358800 -410.32395 -410.32395 -0.031882269 -0.021802534 -0.0035805993 -0.070263674 -410.32395 0 1358803 -410.32395 -410.32395 -0.0002014 0.013502356 -0.010150508 -0.0039560483 -410.32395 0 Loop time of 0.518163 on 1 procs for 423 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 = -410.322800435 -410.323948017 -410.323948017 Force two-norm initial, final = 0.422859 1.69895e-05 Force max component initial, final = 0.391596 1.15534e-05 Final line search alpha, max atom move = 1 1.15534e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43029 | 0.43029 | 0.43029 | 0.0 | 83.04 Neigh | 0.027283 | 0.027283 | 0.027283 | 0.0 | 5.27 Comm | 0.015047 | 0.015047 | 0.015047 | 0.0 | 2.90 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.10 Other | | 0.04492 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1358803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358803 -410.2634 -410.2634 232.10356 -12.076721 -12.673667 721.06107 -410.2634 0 1358900 -410.26603 -410.26603 2.1202714 2.9862166 -0.56712404 3.9417216 -410.26603 0 1359000 -410.26603 -410.26603 1.6266264 3.4906333 1.776183 -0.38693695 -410.26603 0 1359100 -410.26603 -410.26603 0.83461243 1.325733 1.3963131 -0.21820883 -410.26603 0 1359200 -410.26603 -410.26603 1.2886849 1.0438619 1.4036282 1.4185644 -410.26603 0 1359300 -410.26603 -410.26603 0.056123746 0.086030736 0.057301825 0.025038677 -410.26603 0 1359400 -410.26603 -410.26603 0.0028543686 0.00020989293 0.0032003125 0.0051529002 -410.26603 0 1359500 -410.26603 -410.26603 1.8827309e-05 -1.5469295e-05 4.1550992e-05 3.040023e-05 -410.26603 0 1359600 -410.26603 -410.26603 5.1685649e-08 1.0075061e-08 1.0401038e-07 4.0971508e-08 -410.26603 0 1359619 -410.26603 -410.26603 -1.7787269e-09 3.8568768e-09 -6.9106913e-09 -2.2823662e-09 -410.26603 0 Loop time of 0.890437 on 1 procs for 816 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.263395416 -410.2660287 -410.2660287 Force two-norm initial, final = 0.653392 1.28598e-11 Force max component initial, final = 0.616964 5.91416e-12 Final line search alpha, max atom move = 1 5.91416e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76005 | 0.76005 | 0.76005 | 0.0 | 85.36 Neigh | 0.027998 | 0.027998 | 0.027998 | 0.0 | 3.14 Comm | 0.024919 | 0.024919 | 0.024919 | 0.0 | 2.80 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.10 Other | | 0.07646 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359619 -410.18918 -410.18918 265.11389 -108.05906 -0.07031477 903.47103 -410.18918 0 1359700 -410.19313 -410.19313 -26.236686 -38.078384 -16.577741 -24.053933 -410.19313 0 1359800 -410.19316 -410.19316 -1.067566 -1.1788409 -1.1227389 -0.90111813 -410.19316 0 1359900 -410.19316 -410.19316 -0.23465166 -0.14522151 -0.24711321 -0.31162027 -410.19316 0 1360000 -410.19316 -410.19316 0.00075027304 0.0027455435 -0.00085384838 0.00035912399 -410.19316 0 1360100 -410.19316 -410.19316 6.5926425e-08 -2.0242669e-07 6.806102e-07 -2.8040424e-07 -410.19316 0 1360200 -410.19316 -410.19316 -1.9682e-08 -2.2175526e-08 -8.4072923e-09 -2.8463182e-08 -410.19316 0 1360216 -410.19316 -410.19316 -3.1963643e-09 -4.4031102e-09 -1.565274e-09 -3.6207085e-09 -410.19316 0 Loop time of 0.69471 on 1 procs for 597 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.189184687 -410.193157865 -410.193157865 Force two-norm initial, final = 0.823139 8.49277e-12 Force max component initial, final = 0.773177 3.76965e-12 Final line search alpha, max atom move = 1 3.76965e-12 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57818 | 0.57818 | 0.57818 | 0.0 | 83.23 Neigh | 0.035663 | 0.035663 | 0.035663 | 0.0 | 5.13 Comm | 0.020446 | 0.020446 | 0.020446 | 0.0 | 2.94 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.09 Other | | 0.05967 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360216 -410.10693 -410.10693 274.00308 -188.2547 5.3435794 1004.9203 -410.10693 0 1360300 -410.11166 -410.11166 17.15866 19.866481 25.005146 6.6043536 -410.11166 0 1360400 -410.1117 -410.1117 1.9954413 0.40252202 -0.79879042 6.3825922 -410.1117 0 1360500 -410.1117 -410.1117 0.040373585 0.033847122 0.024957997 0.062315635 -410.1117 0 1360600 -410.1117 -410.1117 0.00035682561 -0.018634892 0.016935435 0.0027699341 -410.1117 0 1360619 -410.1117 -410.1117 -5.5822529e-05 -0.00030080132 6.6015752e-05 6.7317979e-05 -410.1117 0 Loop time of 0.470418 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 = -410.106929442 -410.111696886 -410.111696886 Force two-norm initial, final = 0.923551 1.09704e-06 Force max component initial, final = 0.860171 2.57592e-07 Final line search alpha, max atom move = 1 2.57592e-07 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39146 | 0.39146 | 0.39146 | 0.0 | 83.21 Neigh | 0.024041 | 0.024041 | 0.024041 | 0.0 | 5.11 Comm | 0.013626 | 0.013626 | 0.013626 | 0.0 | 2.90 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.01 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.09 Other | | 0.04078 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 Neighbor list builds = 50 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360619 -410.02258 -410.02258 278.25711 -226.89802 13.011913 1048.6574 -410.02258 0 1360700 -410.02759 -410.02759 8.5229791 -28.017804 36.253676 17.333066 -410.02759 0 1360800 -410.02759 -410.02759 -0.095082256 2.0730836 0.10489229 -2.4632227 -410.02759 0 1360900 -410.02759 -410.02759 1.7169438 3.5587195 1.2188731 0.3732389 -410.02759 0 1361000 -410.02759 -410.02759 -0.20911652 -0.23013461 -0.24526502 -0.15194992 -410.02759 0 1361100 -410.02759 -410.02759 -3.9081936e-05 9.5921048e-05 -3.9798871e-05 -0.00017336798 -410.02759 0 1361200 -410.02759 -410.02759 -7.4424848e-07 -4.0284144e-07 -7.2810856e-06 5.4511817e-06 -410.02759 0 1361300 -410.02759 -410.02759 -2.4465911e-08 -8.5570722e-08 -8.1833168e-09 2.0356305e-08 -410.02759 0 1361331 -410.02759 -410.02759 3.7157716e-08 -5.834925e-08 -2.0363189e-08 1.9018559e-07 -410.02759 0 Loop time of 0.842089 on 1 procs for 712 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.022582027 -410.027594128 -410.027594128 Force two-norm initial, final = 0.967368 1.71626e-10 Force max component initial, final = 0.897801 1.62792e-10 Final line search alpha, max atom move = 1 1.62792e-10 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71112 | 0.71112 | 0.71112 | 0.0 | 84.45 Neigh | 0.031708 | 0.031708 | 0.031708 | 0.0 | 3.77 Comm | 0.023983 | 0.023983 | 0.023983 | 0.0 | 2.85 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.09 Other | | 0.07436 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 Neighbor list builds = 59 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361331 -409.94151 -409.94151 286.12537 -215.58423 25.256417 1048.7039 -409.94151 0 1361400 -409.9462 -409.9462 0.41507982 5.3427704 -0.75194568 -3.3455853 -409.9462 0 1361500 -409.94632 -409.94632 -0.51785372 0.62074216 0.36479158 -2.5390949 -409.94632 0 1361600 -409.94632 -409.94632 -0.69966422 -1.0834467 -0.43527162 -0.5802743 -409.94632 0 1361700 -409.94632 -409.94632 0.014123621 0.015474883 0.017607466 0.0092885132 -409.94632 0 1361800 -409.94632 -409.94632 0.0033528244 -0.015898457 0.012800405 0.013156524 -409.94632 0 1361900 -409.94632 -409.94632 0.00039022261 -0.00030499694 0.00040586697 0.0010697978 -409.94632 0 1362000 -409.94632 -409.94632 3.5111418e-05 -9.4706341e-05 -3.8021813e-05 0.00023806241 -409.94632 0 1362100 -409.94632 -409.94632 -3.2356026e-08 -5.5071541e-08 -3.3790459e-08 -8.2060795e-09 -409.94632 0 1362200 -409.94632 -409.94632 9.8046826e-09 -5.5799087e-10 3.6947654e-08 -6.975615e-09 -409.94632 0 1362227 -409.94632 -409.94632 1.1711852e-09 1.0571126e-09 1.1838167e-09 1.2726263e-09 -409.94632 0 Loop time of 0.993609 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 = -409.941508849 -409.946320379 -409.946320379 Force two-norm initial, final = 0.963407 3.0922e-12 Force max component initial, final = 0.898044 1.08959e-12 Final line search alpha, max atom move = 1 1.08959e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8494 | 0.8494 | 0.8494 | 0.0 | 85.49 Neigh | 0.029228 | 0.029228 | 0.029228 | 0.0 | 2.94 Comm | 0.027851 | 0.027851 | 0.027851 | 0.0 | 2.80 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.10 Other | | 0.086 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1362227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362227 -409.86828 -409.86828 289.08776 -170.91411 35.300514 1002.8769 -409.86828 0 1362300 -409.87248 -409.87248 4.888593 16.877091 -1.6029463 -0.60836596 -409.87248 0 1362400 -409.87251 -409.87251 -0.48663722 -0.51249684 -1.6154484 0.66803358 -409.87251 0 1362500 -409.87251 -409.87251 -1.1090243 -0.77325286 -0.52598431 -2.0278358 -409.87251 0 1362600 -409.87251 -409.87251 0.74614014 0.75469728 0.58437912 0.89934402 -409.87251 0 1362700 -409.87251 -409.87251 0.19446115 0.098681177 0.20402414 0.28067814 -409.87251 0 1362800 -409.87251 -409.87251 0.040541094 0.032053397 0.045574854 0.043995033 -409.87251 0 1362900 -409.87251 -409.87251 0.0058461684 0.019151833 0.015796984 -0.017410312 -409.87251 0 1363000 -409.87251 -409.87251 0.00042390156 0.00041934462 0.00041926163 0.00043309842 -409.87251 0 1363090 -409.87251 -409.87251 -1.5400724e-07 -1.5125698e-07 -1.3656774e-07 -1.7419699e-07 -409.87251 0 Loop time of 0.997917 on 1 procs for 863 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.868275749 -409.87250792 -409.87250792 Force two-norm initial, final = 0.913833 2.59868e-10 Force max component initial, final = 0.859009 1.49185e-10 Final line search alpha, max atom move = 1 1.49185e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85385 | 0.85385 | 0.85385 | 0.0 | 85.56 Neigh | 0.026495 | 0.026495 | 0.026495 | 0.0 | 2.66 Comm | 0.028087 | 0.028087 | 0.028087 | 0.0 | 2.81 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.09 Other | | 0.08834 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 49 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363090 -409.80593 -409.80593 274.73074 -117.10761 35.096189 906.20365 -409.80593 0 1363100 -409.80867 -409.80867 -11.103746 -73.080804 241.47934 -201.70978 -409.80867 0 1363200 -409.80928 -409.80928 -4.4722466 -4.7309711 -4.1908657 -4.494903 -409.80928 0 1363300 -409.80929 -409.80929 0.56570143 0.18538079 1.8627271 -0.35100358 -409.80929 0 1363400 -409.80929 -409.80929 0.97011788 0.73920717 2.3392473 -0.16810079 -409.80929 0 1363500 -409.80929 -409.80929 1.0997387 1.7271485 0.86779157 0.70427601 -409.80929 0 1363600 -409.80929 -409.80929 0.00095006424 0.15085364 -0.056841563 -0.09116188 -409.80929 0 1363700 -409.80929 -409.80929 -0.029900649 -0.063963863 -0.016587994 -0.0091500895 -409.80929 0 1363800 -409.80929 -409.80929 0.00043007381 0.0015287778 -0.00050345997 0.00026490364 -409.80929 0 1363900 -409.80929 -409.80929 7.8932043e-07 3.7363191e-07 3.0391066e-07 1.6904187e-06 -409.80929 0 1364000 -409.80929 -409.80929 1.5698393e-08 8.3853092e-09 1.452763e-08 2.4182239e-08 -409.80929 0 1364003 -409.80929 -409.80929 -1.8025106e-10 -2.4125574e-08 2.8806416e-08 -5.2215949e-09 -409.80929 0 Loop time of 0.991814 on 1 procs for 913 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.805926893 -409.809285611 -409.809285611 Force two-norm initial, final = 0.819554 3.28737e-11 Force max component initial, final = 0.776401 2.46862e-11 Final line search alpha, max atom move = 1 2.46862e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84891 | 0.84891 | 0.84891 | 0.0 | 85.59 Neigh | 0.027305 | 0.027305 | 0.027305 | 0.0 | 2.75 Comm | 0.027847 | 0.027847 | 0.027847 | 0.0 | 2.81 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.10 Other | | 0.08659 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1364003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364003 -409.75551 -409.75551 236.85889 -77.685944 22.554268 765.70836 -409.75551 0 1364100 -409.75785 -409.75785 -7.2631121 -24.19028 -7.6065013 10.007445 -409.75785 0 1364200 -409.75787 -409.75787 0.15789633 -0.060144187 1.1491769 -0.61534374 -409.75787 0 1364300 -409.75787 -409.75787 1.4746178 1.8245779 0.93099144 1.668284 -409.75787 0 1364400 -409.75787 -409.75787 -0.021939143 -0.0027814988 -0.2336467 0.17061077 -409.75787 0 1364500 -409.75787 -409.75787 -0.012944905 -0.017767538 -0.012360603 -0.0087065748 -409.75787 0 1364600 -409.75787 -409.75787 -2.6923549e-05 -0.00018464557 6.0119234e-05 4.3755688e-05 -409.75787 0 1364700 -409.75787 -409.75787 -2.5434468e-07 -4.3427651e-06 2.4071335e-06 1.1725976e-06 -409.75787 0 1364800 -409.75787 -409.75787 -6.4972768e-09 -1.5400331e-08 -4.5682802e-09 4.7678116e-10 -409.75787 0 1364804 -409.75787 -409.75787 -1.4221244e-08 2.7840979e-09 -3.0569835e-08 -1.4877994e-08 -409.75787 0 Loop time of 0.876036 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 = -409.755510648 -409.757867438 -409.757867438 Force two-norm initial, final = 0.689248 3.23488e-11 Force max component initial, final = 0.656192 2.62034e-11 Final line search alpha, max atom move = 1 2.62034e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7359 | 0.7359 | 0.7359 | 0.0 | 84.00 Neigh | 0.039619 | 0.039619 | 0.039619 | 0.0 | 4.52 Comm | 0.02514 | 0.02514 | 0.02514 | 0.0 | 2.87 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.10 Other | | 0.07438 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4225 ave 4225 max 4225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364804 -409.71672 -409.71672 184.29071 -55.159307 6.3690047 601.66244 -409.71672 0 1364900 -409.71815 -409.71815 8.4479595 13.48189 -3.1639555 15.025944 -409.71815 0 1365000 -409.71815 -409.71815 0.38205026 2.3851624 -1.3900607 0.1510491 -409.71815 0 1365100 -409.71815 -409.71815 0.043985727 0.051941288 -0.02269855 0.10271444 -409.71815 0 1365200 -409.71815 -409.71815 -0.0090682812 -0.0094965545 -0.0084298146 -0.0092784746 -409.71815 0 1365300 -409.71815 -409.71815 -1.3607436e-06 3.0665344e-05 7.5223681e-06 -4.2269943e-05 -409.71815 0 1365400 -409.71815 -409.71815 5.0392802e-09 1.9559324e-08 -1.8936404e-10 -4.2521195e-09 -409.71815 0 1365408 -409.71815 -409.71815 -1.2421033e-09 -3.7716111e-09 -3.0619087e-10 3.5149223e-10 -409.71815 0 Loop time of 0.69891 on 1 procs for 604 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.716718148 -409.718152295 -409.718152295 Force two-norm initial, final = 0.540153 4.8443e-12 Force max component initial, final = 0.515719 3.23358e-12 Final line search alpha, max atom move = 1 3.23358e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59196 | 0.59196 | 0.59196 | 0.0 | 84.70 Neigh | 0.023021 | 0.023021 | 0.023021 | 0.0 | 3.29 Comm | 0.019774 | 0.019774 | 0.019774 | 0.0 | 2.83 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.09 Other | | 0.06338 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 1365408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365408 -409.6893 -409.6893 129.79117 -37.795813 -3.3376396 430.50695 -409.6893 0 1365500 -409.69002 -409.69002 -5.5152688 -4.2888734 -7.5149569 -4.741976 -409.69002 0 1365600 -409.69002 -409.69002 -0.16152359 -1.1120025 -0.07501177 0.70244348 -409.69002 0 1365700 -409.69002 -409.69002 1.4595096 0.67790066 2.5400688 1.1605594 -409.69002 0 1365800 -409.69002 -409.69002 0.05474824 0.039144958 0.041978987 0.083120776 -409.69002 0 1365893 -409.69002 -409.69002 0.01449587 0.0076656709 0.021169576 0.014652363 -409.69002 0 Loop time of 0.534158 on 1 procs for 485 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 = -409.689299956 -409.690018398 -409.690018398 Force two-norm initial, final = 0.385595 2.35076e-05 Force max component initial, final = 0.369075 1.81513e-05 Final line search alpha, max atom move = 1 1.81513e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45049 | 0.45049 | 0.45049 | 0.0 | 84.34 Neigh | 0.021905 | 0.021905 | 0.021905 | 0.0 | 4.10 Comm | 0.015346 | 0.015346 | 0.015346 | 0.0 | 2.87 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.09 Other | | 0.04586 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365893 -409.67389 -409.67389 78.873733 -17.366339 -4.6971747 258.68471 -409.67389 0 1365900 -409.67405 -409.67405 -7.0623649 -29.292199 -16.747868 24.852972 -409.67405 0 1366000 -409.67413 -409.67413 0.36721819 3.5696162 -1.4590473 -1.0089143 -409.67413 0 1366100 -409.67413 -409.67413 0.20906217 0.12122942 0.27853997 0.22741711 -409.67413 0 1366200 -409.67413 -409.67413 0.018140413 0.11100513 -0.003510325 -0.05307357 -409.67413 0 1366300 -409.67413 -409.67413 -0.009881189 -0.014161166 -0.0089104943 -0.0065719066 -409.67413 0 1366400 -409.67413 -409.67413 3.1008394e-08 1.2495199e-07 -7.2527954e-07 6.9335274e-07 -409.67413 0 1366500 -409.67413 -409.67413 -2.2777236e-08 -5.1975398e-09 -4.0949889e-08 -2.2184279e-08 -409.67413 0 1366511 -409.67413 -409.67413 2.4816354e-11 7.2895342e-11 -1.4003626e-09 1.4019163e-09 -409.67413 0 Loop time of 0.672157 on 1 procs for 618 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.673885848 -409.67413308 -409.67413308 Force two-norm initial, final = 0.230523 3.86956e-12 Force max component initial, final = 0.221798 1.20198e-12 Final line search alpha, max atom move = 1 1.20198e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57191 | 0.57191 | 0.57191 | 0.0 | 85.09 Neigh | 0.021487 | 0.021487 | 0.021487 | 0.0 | 3.20 Comm | 0.019307 | 0.019307 | 0.019307 | 0.0 | 2.87 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.09 Other | | 0.05872 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1366511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366511 -409.67142 -409.67142 33.563934 13.314267 -1.4299676 88.807502 -409.67142 0 1366600 -409.67145 -409.67145 -0.29190801 -0.38907388 -0.12392385 -0.36272629 -409.67145 0 1366700 -409.67145 -409.67145 -0.032824415 -0.045243562 -0.016813392 -0.036416292 -409.67145 0 1366800 -409.67145 -409.67145 -0.0013516864 0.0019707421 -0.0025425083 -0.0034832929 -409.67145 0 1366900 -409.67145 -409.67145 3.90143e-05 5.9412686e-05 5.0051869e-05 7.5783445e-06 -409.67145 0 1366996 -409.67145 -409.67145 -4.8889178e-09 -3.8198893e-09 -1.2240317e-08 1.3934527e-09 -409.67145 0 Loop time of 0.514714 on 1 procs for 485 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.671422932 -409.671451209 -409.671451209 Force two-norm initial, final = 0.0792964 1.74026e-11 Force max component initial, final = 0.0761498 1.04961e-11 Final line search alpha, max atom move = 1 1.04961e-11 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4483 | 0.4483 | 0.4483 | 0.0 | 87.10 Neigh | 0.0053563 | 0.0053563 | 0.0053563 | 0.0 | 1.04 Comm | 0.014275 | 0.014275 | 0.014275 | 0.0 | 2.77 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.10 Other | | 0.0461 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366996 -409.68194 -409.68194 -11.482082 43.718272 2.7120085 -80.876527 -409.68194 0 1367000 -409.68198 -409.68198 106.74671 95.976746 134.50183 89.761552 -409.68198 0 1367100 -409.682 -409.682 -0.16204281 -0.42891378 -3.1430257 3.085811 -409.682 0 1367200 -409.682 -409.682 0.12832697 1.4202548 -0.98927275 -0.046001102 -409.682 0 1367300 -409.682 -409.682 -0.34428237 -0.86172358 -0.61043555 0.43931202 -409.682 0 1367400 -409.682 -409.682 -0.0014801255 -0.00010288632 -0.0013739433 -0.0029635469 -409.682 0 1367500 -409.682 -409.682 -8.9085594e-05 -0.00019099361 0.00029102931 -0.00036729248 -409.682 0 1367600 -409.682 -409.682 2.7576699e-07 1.2545656e-06 -5.0345415e-07 7.618957e-08 -409.682 0 1367609 -409.682 -409.682 3.0344847e-09 1.2769912e-08 3.5723618e-09 -7.2388195e-09 -409.682 0 Loop time of 0.651293 on 1 procs for 613 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.681942018 -409.682000498 -409.682000498 Force two-norm initial, final = 0.0856641 6.05281e-11 Force max component initial, final = 0.0693511 1.38133e-11 Final line search alpha, max atom move = 1 1.38133e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56518 | 0.56518 | 0.56518 | 0.0 | 86.78 Neigh | 0.0094461 | 0.0094461 | 0.0094461 | 0.0 | 1.45 Comm | 0.018162 | 0.018162 | 0.018162 | 0.0 | 2.79 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.10 Other | | 0.05773 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4246 ave 4246 max 4246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367609 -409.70428 -409.70428 -65.279827 56.152277 3.9403356 -255.93209 -409.70428 0 1367700 -409.70462 -409.70462 1.6398817 -0.62518855 0.85777494 4.6870587 -409.70462 0 1367800 -409.70462 -409.70462 0.039069938 0.21304901 -0.1604017 0.064562502 -409.70462 0 1367900 -409.70462 -409.70462 -8.9490111e-06 -0.0021227753 0.0043585424 -0.0022626142 -409.70462 0 1368000 -409.70462 -409.70462 4.0766611e-07 8.9020929e-07 -3.6253287e-08 3.6904232e-07 -409.70462 0 1368084 -409.70462 -409.70462 4.9967546e-08 4.1435486e-08 4.0784693e-08 6.7682459e-08 -409.70462 0 Loop time of 0.516252 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 = -409.704279367 -409.704621062 -409.704621062 Force two-norm initial, final = 0.237318 7.76269e-11 Force max component initial, final = 0.219457 5.80386e-11 Final line search alpha, max atom move = 1 5.80386e-11 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44326 | 0.44326 | 0.44326 | 0.0 | 85.86 Neigh | 0.011466 | 0.011466 | 0.011466 | 0.0 | 2.22 Comm | 0.014561 | 0.014561 | 0.014561 | 0.0 | 2.82 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.10 Other | | 0.04639 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368084 -409.73725 -409.73725 -126.67952 59.529179 -1.2449743 -438.32276 -409.73725 0 1368100 -409.73805 -409.73805 -42.053601 -52.136829 -24.184457 -49.839516 -409.73805 0 1368200 -409.73814 -409.73814 -4.093546 -1.3746648 1.2147109 -12.120684 -409.73814 0 1368300 -409.73814 -409.73814 -1.9163833 -0.33000295 -0.90056778 -4.5185793 -409.73814 0 1368400 -409.73814 -409.73814 -1.6593824 0.54432032 -2.9298209 -2.5926466 -409.73814 0 1368500 -409.73814 -409.73814 -0.012674081 -0.045430684 0.084431899 -0.077023457 -409.73814 0 1368600 -409.73814 -409.73814 0.012056594 -0.0087061073 0.001164493 0.043711396 -409.73814 0 1368700 -409.73814 -409.73814 -9.1364364e-05 -6.7567742e-05 -3.5480963e-05 -0.00017104439 -409.73814 0 1368800 -409.73814 -409.73814 2.6652708e-07 4.7540542e-06 2.0949502e-06 -6.0494232e-06 -409.73814 0 1368900 -409.73814 -409.73814 1.332631e-08 -1.2646541e-08 1.3390637e-08 3.9234836e-08 -409.73814 0 1368918 -409.73814 -409.73814 4.3117737e-09 -4.6608027e-09 3.9426358e-08 -2.1830234e-08 -409.73814 0 Loop time of 0.95684 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 = -409.737250443 -409.73814385 -409.73814385 Force two-norm initial, final = 0.397667 4.40263e-11 Force max component initial, final = 0.375828 3.38007e-11 Final line search alpha, max atom move = 1 3.38007e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80462 | 0.80462 | 0.80462 | 0.0 | 84.09 Neigh | 0.03809 | 0.03809 | 0.03809 | 0.0 | 3.98 Comm | 0.027748 | 0.027748 | 0.027748 | 0.0 | 2.90 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.09 Other | | 0.08528 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 1368918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368918 -409.78084 -409.78084 -193.38166 61.618695 -15.105243 -626.65843 -409.78084 0 1369000 -409.78253 -409.78253 13.79503 41.964751 5.0175156 -5.5971776 -409.78253 0 1369100 -409.78256 -409.78256 0.69659869 -0.38844044 6.9251388 -4.4469023 -409.78256 0 1369200 -409.78257 -409.78257 0.14027161 3.7487187 -0.66520581 -2.662698 -409.78257 0 1369300 -409.78257 -409.78257 -0.033806705 -0.044333071 -0.026602044 -0.030485001 -409.78257 0 1369400 -409.78257 -409.78257 -0.00010283477 0.00045420883 -0.00062902829 -0.00013368486 -409.78257 0 1369500 -409.78257 -409.78257 -1.738319e-07 -4.3350422e-06 2.6672417e-06 1.1463048e-06 -409.78257 0 1369586 -409.78257 -409.78257 -1.9501084e-08 -1.2818118e-08 -4.8247837e-08 2.5627032e-09 -409.78257 0 Loop time of 0.772737 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 = -409.780835462 -409.782567874 -409.782567874 Force two-norm initial, final = 0.563777 4.55085e-11 Force max component initial, final = 0.537246 4.13557e-11 Final line search alpha, max atom move = 1 4.13557e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63019 | 0.63019 | 0.63019 | 0.0 | 81.55 Neigh | 0.052265 | 0.052265 | 0.052265 | 0.0 | 6.76 Comm | 0.023344 | 0.023344 | 0.023344 | 0.0 | 3.02 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.09 Other | | 0.06614 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 1369586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369586 -409.83599 -409.83599 -254.34973 72.090056 -31.489344 -803.64991 -409.83599 0 1369600 -409.83835 -409.83835 -219.3877 -164.30611 -112.42205 -381.43493 -409.83835 0 1369700 -409.83878 -409.83878 -0.87076527 -0.3173982 -2.3178897 0.022992139 -409.83878 0 1369800 -409.83878 -409.83878 0.0086487297 -0.39852851 0.005604843 0.41886985 -409.83878 0 1369900 -409.83878 -409.83878 0.014970563 -0.14446124 0.10033826 0.089034674 -409.83878 0 1370000 -409.83878 -409.83878 -4.8052023e-05 -4.4251351e-05 0.0001071204 -0.00020702512 -409.83878 0 1370093 -409.83878 -409.83878 -4.0165358e-08 -8.1135079e-08 6.4711856e-09 -4.5832182e-08 -409.83878 0 Loop time of 0.580082 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 = -409.835986995 -409.838777873 -409.838777873 Force two-norm initial, final = 0.721029 8.12146e-11 Force max component initial, final = 0.688857 6.95228e-11 Final line search alpha, max atom move = 1 6.95228e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47925 | 0.47925 | 0.47925 | 0.0 | 82.62 Neigh | 0.032563 | 0.032563 | 0.032563 | 0.0 | 5.61 Comm | 0.017271 | 0.017271 | 0.017271 | 0.0 | 2.98 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.10 Other | | 0.05031 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370093 -409.90319 -409.90319 -291.96056 102.63377 -39.485578 -939.02986 -409.90319 0 1370100 -409.90588 -409.90588 -25.306615 -32.656253 -51.846077 8.5824864 -409.90588 0 1370200 -409.90701 -409.90701 25.126648 7.5843147 17.077631 50.718 -409.90701 0 1370300 -409.90702 -409.90702 0.081052291 -1.8740395 2.4244503 -0.30725389 -409.90702 0 1370400 -409.90702 -409.90702 0.73592758 0.89588793 1.0169961 0.2948987 -409.90702 0 1370500 -409.90702 -409.90702 -0.030761587 -0.033105859 -0.034675381 -0.024503522 -409.90702 0 1370600 -409.90702 -409.90702 0.00011135626 0.00022491611 0.00037777967 -0.000268627 -409.90702 0 1370690 -409.90702 -409.90702 -4.9502975e-06 4.3142159e-06 1.1002431e-05 -3.0167539e-05 -409.90702 0 Loop time of 0.680652 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 = -409.903186211 -409.907022263 -409.907022263 Force two-norm initial, final = 0.843794 4.95324e-08 Force max component initial, final = 0.804704 2.58556e-08 Final line search alpha, max atom move = 1 2.58556e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55498 | 0.55498 | 0.55498 | 0.0 | 81.54 Neigh | 0.046589 | 0.046589 | 0.046589 | 0.0 | 6.84 Comm | 0.020627 | 0.020627 | 0.020627 | 0.0 | 3.03 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.09 Other | | 0.05773 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 1370690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370690 -409.98098 -409.98098 -301.86689 144.52644 -34.958054 -1015.169 -409.98098 0 1370700 -409.98469 -409.98469 -54.032965 48.526016 261.01125 -471.63616 -409.98469 0 1370800 -409.98559 -409.98559 10.910513 7.4635212 16.980342 8.2876768 -409.98559 0 1370900 -409.98559 -409.98559 -2.9307343 -1.3913615 -2.5145148 -4.8863266 -409.98559 0 1371000 -409.98559 -409.98559 -0.19099195 -0.17695834 -0.32522543 -0.070792084 -409.98559 0 1371100 -409.98559 -409.98559 0.058932776 -0.084620215 0.37467756 -0.11325902 -409.98559 0 1371200 -409.98559 -409.98559 0.003129853 0.0028544971 0.0066235527 -8.8490723e-05 -409.98559 0 1371300 -409.98559 -409.98559 9.0918441e-07 -1.7926568e-05 5.9350185e-07 2.006062e-05 -409.98559 0 1371400 -409.98559 -409.98559 7.2008981e-07 7.3575522e-07 7.2125248e-07 7.0326174e-07 -409.98559 0 1371500 -409.98559 -409.98559 -4.2939564e-08 -7.6041394e-08 -2.1894075e-08 -3.0883224e-08 -409.98559 0 1371561 -409.98559 -409.98559 -2.5269725e-09 -6.0302469e-09 1.0589766e-09 -2.6096473e-09 -409.98559 0 Loop time of 0.891558 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 = -409.980976588 -409.985594703 -409.985594703 Force two-norm initial, final = 0.916644 7.27613e-12 Force max component initial, final = 0.869712 5.16382e-12 Final line search alpha, max atom move = 1 5.16382e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75763 | 0.75763 | 0.75763 | 0.0 | 84.98 Neigh | 0.029505 | 0.029505 | 0.029505 | 0.0 | 3.31 Comm | 0.025742 | 0.025742 | 0.025742 | 0.0 | 2.89 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.10 Other | | 0.07763 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1371561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371561 -410.06575 -410.06575 -294.22943 176.26034 -24.150694 -1034.7979 -410.06575 0 1371600 -410.07048 -410.07048 -48.051475 -11.019548 -75.369406 -57.765472 -410.07048 0 1371700 -410.07074 -410.07074 15.367983 -22.114061 13.132577 55.085433 -410.07074 0 1371800 -410.07076 -410.07076 1.2134877 1.1083807 0.62388787 1.9081946 -410.07076 0 1371900 -410.07076 -410.07076 -0.0053547339 0.87436396 -0.10059536 -0.78983281 -410.07076 0 1372000 -410.07076 -410.07076 0.004424456 0.0013744209 0.0089859193 0.0029130278 -410.07076 0 1372100 -410.07076 -410.07076 0.00024784328 -1.4739699e-05 0.00047614794 0.00028212161 -410.07076 0 1372200 -410.07076 -410.07076 1.3647816e-07 -1.388707e-07 5.3305328e-06 -4.7822276e-06 -410.07076 0 1372300 -410.07076 -410.07076 -5.9414395e-08 2.7489122e-08 -1.4113646e-07 -6.4595846e-08 -410.07076 0 1372358 -410.07076 -410.07076 -5.5572465e-09 1.069995e-09 -7.8698802e-09 -9.8718542e-09 -410.07076 0 Loop time of 0.905384 on 1 procs for 797 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.065749598 -410.070760229 -410.070760229 Force two-norm initial, final = 0.939853 1.28294e-11 Force max component initial, final = 0.886281 8.45678e-12 Final line search alpha, max atom move = 1 8.45678e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74983 | 0.74983 | 0.74983 | 0.0 | 82.82 Neigh | 0.048623 | 0.048623 | 0.048623 | 0.0 | 5.37 Comm | 0.026799 | 0.026799 | 0.026799 | 0.0 | 2.96 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.09 Other | | 0.07912 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 Neighbor list builds = 96 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 : 1372358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372358 -410.15243 -410.15243 -283.91324 173.90375 -17.15804 -1008.4854 -410.15243 0 1372400 -410.15725 -410.15725 -23.699745 -34.369903 -24.398744 -12.330589 -410.15725 0 1372500 -410.1574 -410.1574 5.5422844 3.9484298 3.6793616 8.9990616 -410.1574 0 1372600 -410.1574 -410.1574 -0.63954763 0.65009216 1.762449 -4.3311841 -410.1574 0 1372700 -410.1574 -410.1574 0.66640224 1.2690633 -0.57933698 1.3094804 -410.1574 0 1372800 -410.1574 -410.1574 -0.01620071 0.064184551 -0.052182961 -0.060603719 -410.1574 0 1372900 -410.1574 -410.1574 -0.00071223146 -0.00421337 0.0030848376 -0.0010081619 -410.1574 0 1372977 -410.1574 -410.1574 0.00061591598 0.00085063164 0.00031338057 0.00068373573 -410.1574 0 Loop time of 0.684724 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 = -410.152428451 -410.157404603 -410.157404603 Force two-norm initial, final = 0.918154 9.73461e-07 Force max component initial, final = 0.863516 7.27992e-07 Final line search alpha, max atom move = 1 7.27992e-07 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56986 | 0.56986 | 0.56986 | 0.0 | 83.22 Neigh | 0.034424 | 0.034424 | 0.034424 | 0.0 | 5.03 Comm | 0.020309 | 0.020309 | 0.020309 | 0.0 | 2.97 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.09 Other | | 0.05938 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1372977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372977 -410.23513 -410.23513 -276.28212 128.60897 -19.014861 -938.44048 -410.23513 0 1373000 -410.23925 -410.23925 -9.2444086 -1.3978492 -1.5777035 -24.757673 -410.23925 0 1373100 -410.23959 -410.23959 2.3559546 2.6368617 1.584885 2.8461171 -410.23959 0 1373200 -410.23959 -410.23959 0.92867513 0.94710391 0.03008246 1.808839 -410.23959 0 1373300 -410.23959 -410.23959 0.60630179 0.67811059 0.12246997 1.0183248 -410.23959 0 1373400 -410.23959 -410.23959 -0.02932052 0.032364259 0.0060898967 -0.12641572 -410.23959 0 1373467 -410.23959 -410.23959 0.039357225 0.013691107 0.029091364 0.075289204 -410.23959 0 Loop time of 0.548336 on 1 procs for 490 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 = -410.235130298 -410.239588014 -410.239588014 Force two-norm initial, final = 0.851526 9.10085e-05 Force max component initial, final = 0.80334 6.44641e-05 Final line search alpha, max atom move = 1 6.44641e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46336 | 0.46336 | 0.46336 | 0.0 | 84.50 Neigh | 0.019485 | 0.019485 | 0.019485 | 0.0 | 3.55 Comm | 0.01612 | 0.01612 | 0.01612 | 0.0 | 2.94 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.09 Other | | 0.04876 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1373467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373467 -410.30735 -410.30735 -258.68955 54.890396 -20.859649 -810.09941 -410.30735 0 1373500 -410.3105 -410.3105 -81.76554 -72.887501 -69.281119 -103.128 -410.3105 0 1373600 -410.31072 -410.31072 10.575253 13.679052 1.553936 16.492771 -410.31072 0 1373700 -410.31073 -410.31073 0.055575848 0.18511687 0.010581963 -0.028971286 -410.31073 0 1373800 -410.31073 -410.31073 -0.076004694 -0.013687781 -0.11770797 -0.096618335 -410.31073 0 1373900 -410.31073 -410.31073 -0.0022053588 -0.0065777994 0.0005510422 -0.00058931911 -410.31073 0 1374000 -410.31073 -410.31073 -8.3805524e-07 -7.2581148e-07 -9.2974642e-07 -8.586078e-07 -410.31073 0 1374100 -410.31073 -410.31073 4.4429245e-09 -1.869905e-08 -1.0273973e-08 4.2301797e-08 -410.31073 0 1374128 -410.31073 -410.31073 2.6553089e-08 4.1582876e-08 1.7476468e-08 2.0599924e-08 -410.31073 0 Loop time of 0.752939 on 1 procs for 661 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.307346106 -410.310729708 -410.310729708 Force two-norm initial, final = 0.731008 4.32622e-11 Force max component initial, final = 0.693311 3.55738e-11 Final line search alpha, max atom move = 1 3.55738e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6201 | 0.6201 | 0.6201 | 0.0 | 82.36 Neigh | 0.042888 | 0.042888 | 0.042888 | 0.0 | 5.70 Comm | 0.02263 | 0.02263 | 0.02263 | 0.0 | 3.01 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.10 Other | | 0.06645 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1374128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374128 -410.36204 -410.36204 -213.65191 -26.484058 -8.6250023 -605.84667 -410.36204 0 1374200 -410.36394 -410.36394 -2.370293 8.5059346 -8.4421433 -7.1746704 -410.36394 0 1374300 -410.36395 -410.36395 -3.2855751 -5.9614704 -4.2481538 0.35289896 -410.36395 0 1374400 -410.36395 -410.36395 -0.57639714 0.60750594 -0.98560926 -1.3510881 -410.36395 0 1374500 -410.36395 -410.36395 -0.93142494 -0.53098487 -0.83055509 -1.4327349 -410.36395 0 1374600 -410.36395 -410.36395 -0.0087927627 -0.015310535 0.0034211049 -0.014488858 -410.36395 0 1374700 -410.36395 -410.36395 -0.0038782384 -0.002508865 -0.004278552 -0.0048472983 -410.36395 0 1374800 -410.36395 -410.36395 -0.0014774111 -0.0023772331 0.00079515765 -0.0028501579 -410.36395 0 1374900 -410.36395 -410.36395 -2.1854568e-07 1.0579643e-08 -3.950534e-07 -2.7116329e-07 -410.36395 0 1374982 -410.36395 -410.36395 -3.5060807e-08 -7.5553704e-08 -2.6024148e-08 -3.6045679e-09 -410.36395 0 Loop time of 0.935124 on 1 procs for 854 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.362042415 -410.363953406 -410.363953406 Force two-norm initial, final = 0.546281 6.86453e-11 Force max component initial, final = 0.518392 6.46297e-11 Final line search alpha, max atom move = 1 6.46297e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80753 | 0.80753 | 0.80753 | 0.0 | 86.36 Neigh | 0.014534 | 0.014534 | 0.014534 | 0.0 | 1.55 Comm | 0.026488 | 0.026488 | 0.026488 | 0.0 | 2.83 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.09 Other | | 0.08556 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1374982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374982 -410.39292 -410.39292 -137.20691 -104.31918 22.495317 -329.79687 -410.39292 0 1375000 -410.39343 -410.39343 -20.996806 -35.408756 -32.939115 5.3574534 -410.39343 0 1375100 -410.39351 -410.39351 -1.6670922 -4.763341 -2.5381811 2.3002455 -410.39351 0 1375200 -410.39351 -410.39351 -0.6964067 -4.0654501 1.7462723 0.22995769 -410.39351 0 1375300 -410.39351 -410.39351 1.4877743 2.0716294 1.607164 0.78452949 -410.39351 0 1375400 -410.39351 -410.39351 -0.0034309233 0.00050240154 -0.02614027 0.015345099 -410.39351 0 1375500 -410.39351 -410.39351 -0.0045094937 -0.0013373026 -0.0099961425 -0.002195036 -410.39351 0 1375600 -410.39351 -410.39351 -0.00028561715 -0.0014336099 -0.00018710966 0.00076386811 -410.39351 0 1375700 -410.39351 -410.39351 -1.9999996e-06 -2.5667363e-07 5.4445136e-07 -6.2877766e-06 -410.39351 0 1375778 -410.39351 -410.39351 -9.8604531e-09 -7.3716159e-09 -2.378998e-08 1.5802363e-09 -410.39351 0 Loop time of 0.871222 on 1 procs for 796 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.392915991 -410.393509258 -410.393509258 Force two-norm initial, final = 0.311676 3.84512e-11 Force max component initial, final = 0.282141 2.03491e-11 Final line search alpha, max atom move = 1 2.03491e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74468 | 0.74468 | 0.74468 | 0.0 | 85.48 Neigh | 0.022481 | 0.022481 | 0.022481 | 0.0 | 2.58 Comm | 0.024881 | 0.024881 | 0.024881 | 0.0 | 2.86 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.10 Other | | 0.07818 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1375778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375778 -410.39681 -410.39681 -42.232196 -173.55372 66.607804 -19.75067 -410.39681 0 1375800 -410.39685 -410.39685 -1.1406998 -0.21037967 -3.380625 0.16890544 -410.39685 0 1375900 -410.39686 -410.39686 0.436279 1.6566352 0.31410424 -0.66190247 -410.39686 0 1376000 -410.39686 -410.39686 0.48797077 0.85068145 -0.076709002 0.68993985 -410.39686 0 1376100 -410.39686 -410.39686 0.10778887 -0.02454711 0.52645975 -0.17854603 -410.39686 0 1376200 -410.39686 -410.39686 0.095862361 0.024976284 0.040466408 0.22214439 -410.39686 0 1376282 -410.39686 -410.39686 0.010884047 0.021059267 0.034796166 -0.023203292 -410.39686 0 Loop time of 0.534601 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 = -410.396807606 -410.396858241 -410.396858241 Force two-norm initial, final = 0.161907 4.04862e-05 Force max component initial, final = 0.148459 2.97616e-05 Final line search alpha, max atom move = 1 2.97616e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46716 | 0.46716 | 0.46716 | 0.0 | 87.38 Neigh | 0.0023818 | 0.0023818 | 0.0023818 | 0.0 | 0.45 Comm | 0.015091 | 0.015091 | 0.015091 | 0.0 | 2.82 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.10 Other | | 0.04935 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1376282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376282 -410.37531 -410.37531 48.818639 -231.20449 112.24804 265.41237 -410.37531 0 1376300 -410.37568 -410.37568 -52.401898 -53.064575 -29.025183 -75.115937 -410.37568 0 1376400 -410.37571 -410.37571 1.1241912 -1.1315308 2.3241161 2.1799882 -410.37571 0 1376500 -410.37572 -410.37572 1.5865812 2.3106127 1.3269508 1.1221801 -410.37572 0 1376600 -410.37572 -410.37572 0.2557941 0.18925908 0.44751213 0.1306111 -410.37572 0 1376700 -410.37572 -410.37572 -0.0022405629 -0.0058893522 -0.010630761 0.0097984246 -410.37572 0 1376800 -410.37572 -410.37572 -0.00016884241 -0.00027156227 -0.00011161294 -0.00012335201 -410.37572 0 1376900 -410.37572 -410.37572 -8.6476128e-08 -2.6694016e-07 3.6797285e-07 -3.6046108e-07 -410.37572 0 1376983 -410.37572 -410.37572 -6.1856056e-09 2.1585208e-08 -2.4525685e-08 -1.561634e-08 -410.37572 0 Loop time of 0.79665 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 = -410.375309047 -410.375715161 -410.375715161 Force two-norm initial, final = 0.325981 4.562e-11 Force max component initial, final = 0.227029 2.09774e-11 Final line search alpha, max atom move = 1 2.09774e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68542 | 0.68542 | 0.68542 | 0.0 | 86.04 Neigh | 0.014098 | 0.014098 | 0.014098 | 0.0 | 1.77 Comm | 0.022623 | 0.022623 | 0.022623 | 0.0 | 2.84 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.10 Other | | 0.07359 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 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 : 1376983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376983 -410.33394 -410.33394 117.38963 -275.0043 148.11044 479.06274 -410.33394 0 1377000 -410.33501 -410.33501 -7.7684503 -13.45203 -11.707629 1.8543076 -410.33501 0 1377100 -410.33515 -410.33515 -1.2427394 -1.2841613 -1.4921714 -0.95188552 -410.33515 0 1377200 -410.33515 -410.33515 -0.51530102 -0.76310447 0.8636081 -1.6464067 -410.33515 0 1377300 -410.33515 -410.33515 -0.37882302 -0.45870492 0.050775985 -0.72854012 -410.33515 0 1377400 -410.33515 -410.33515 0.0090205849 0.054834264 -0.04996801 0.022195501 -410.33515 0 1377500 -410.33515 -410.33515 7.5345989e-06 0.00012065199 -0.0001252774 2.7229207e-05 -410.33515 0 1377600 -410.33515 -410.33515 5.5515041e-08 -8.9341375e-08 -7.9505962e-07 1.0509461e-06 -410.33515 0 1377700 -410.33515 -410.33515 3.3094624e-07 3.3628705e-07 3.2393355e-07 3.3261812e-07 -410.33515 0 1377701 -410.33515 -410.33515 -6.6259327e-10 -1.0234371e-08 1.0428354e-08 -2.181763e-09 -410.33515 0 Loop time of 0.781105 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.333941742 -410.335149301 -410.335149301 Force two-norm initial, final = 0.509783 2.90222e-11 Force max component initial, final = 0.409798 8.92029e-12 Final line search alpha, max atom move = 1 8.92029e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65283 | 0.65283 | 0.65283 | 0.0 | 83.58 Neigh | 0.036251 | 0.036251 | 0.036251 | 0.0 | 4.64 Comm | 0.023037 | 0.023037 | 0.023037 | 0.0 | 2.95 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.10 Other | | 0.06805 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377701 -410.27982 -410.27982 160.70993 -298.60232 168.21469 612.51742 -410.27982 0 1377800 -410.28174 -410.28174 7.5429159 9.8447235 4.4814223 8.302602 -410.28174 0 1377900 -410.28175 -410.28175 -1.4195925 -1.3659012 -3.3310072 0.4381308 -410.28175 0 1378000 -410.28175 -410.28175 0.0022622866 -0.0038922461 -0.02614178 0.036820886 -410.28175 0 1378100 -410.28175 -410.28175 -0.00021813393 -0.0023398182 -0.0034477899 0.0051332063 -410.28175 0 1378200 -410.28175 -410.28175 1.766526e-07 2.2678039e-07 1.4434567e-07 1.5883173e-07 -410.28175 0 1378269 -410.28175 -410.28175 -2.2589403e-08 -1.7311464e-08 -2.7286414e-08 -2.3170332e-08 -410.28175 0 Loop time of 0.65403 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 = -410.279824547 -410.281747879 -410.281747879 Force two-norm initial, final = 0.628265 3.89854e-11 Force max component initial, final = 0.524002 2.33432e-11 Final line search alpha, max atom move = 1 2.33432e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54211 | 0.54211 | 0.54211 | 0.0 | 82.89 Neigh | 0.034003 | 0.034003 | 0.034003 | 0.0 | 5.20 Comm | 0.019793 | 0.019793 | 0.019793 | 0.0 | 3.03 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.10 Other | | 0.0574 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1378269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378269 -410.3304 -410.3304 -169.35265 -25.551972 50.965319 -533.47129 -410.3304 0 1378300 -410.33182 -410.33182 65.141441 67.083708 114.80061 13.540005 -410.33182 0 1378400 -410.33189 -410.33189 3.5254662 -2.4698901 9.478074 3.5682148 -410.33189 0 1378500 -410.33189 -410.33189 1.8685365 1.4122635 0.051298014 4.142048 -410.33189 0 1378600 -410.33189 -410.33189 0.8550489 1.6479048 1.0276196 -0.1103777 -410.33189 0 1378700 -410.33189 -410.33189 0.011234026 0.010855259 0.010506882 0.012339937 -410.33189 0 1378800 -410.33189 -410.33189 0.0010699275 0.0012375888 0.0010440151 0.00092817856 -410.33189 0 1378900 -410.33189 -410.33189 2.5277336e-05 1.7128053e-05 3.0321645e-05 2.8382309e-05 -410.33189 0 1379000 -410.33189 -410.33189 -8.5081072e-08 -1.1041637e-06 7.0214719e-07 1.4677327e-07 -410.33189 0 1379028 -410.33189 -410.33189 7.2973803e-08 8.5077607e-08 5.1887099e-08 8.1956703e-08 -410.33189 0 Loop time of 0.83976 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 = -410.330398391 -410.331886846 -410.331886846 Force two-norm initial, final = 0.485091 1.1057e-10 Force max component initial, final = 0.456433 7.27804e-11 Final line search alpha, max atom move = 1 7.27804e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70162 | 0.70162 | 0.70162 | 0.0 | 83.55 Neigh | 0.039073 | 0.039073 | 0.039073 | 0.0 | 4.65 Comm | 0.024798 | 0.024798 | 0.024798 | 0.0 | 2.95 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.10 Other | | 0.0733 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 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 : 1379028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379028 -410.27503 -410.27503 172.59356 -310.21017 208.77308 619.21777 -410.27503 0 1379100 -410.27697 -410.27697 7.2197836 10.322806 14.014888 -2.6783429 -410.27697 0 1379200 -410.27698 -410.27698 0.15460884 0.67222904 0.46671005 -0.67511257 -410.27698 0 1379300 -410.27698 -410.27698 -0.018657344 -0.055933921 0.077403871 -0.077441982 -410.27698 0 1379400 -410.27698 -410.27698 -0.058156825 -0.034369619 -0.084184697 -0.05591616 -410.27698 0 1379460 -410.27698 -410.27698 -7.9223088e-05 0.00017396518 -0.00053384683 0.00012221239 -410.27698 0 Loop time of 0.44672 on 1 procs for 432 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.275034903 -410.276981845 -410.276981845 Force two-norm initial, final = 0.646329 1.48634e-06 Force max component initial, final = 0.529728 4.56693e-07 Final line search alpha, max atom move = 1 4.56693e-07 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37373 | 0.37373 | 0.37373 | 0.0 | 83.66 Neigh | 0.021835 | 0.021835 | 0.021835 | 0.0 | 4.89 Comm | 0.013041 | 0.013041 | 0.013041 | 0.0 | 2.92 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.10 Other | | 0.0376 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1379460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379460 -410.21831 -410.21831 192.8265 -269.68189 196.53093 651.63047 -410.21831 0 1379500 -410.22026 -410.22026 -1.9295705 23.314458 -23.277478 -5.8256912 -410.22026 0 1379600 -410.22036 -410.22036 0.53588926 -0.64822593 1.9114764 0.34441729 -410.22036 0 1379700 -410.22036 -410.22036 0.60213851 -0.043997679 1.205868 0.64454519 -410.22036 0 1379800 -410.22036 -410.22036 0.29762053 0.19219533 0.41607439 0.28459187 -410.22036 0 1379900 -410.22036 -410.22036 -0.0011300768 -0.00099193251 -0.0012232178 -0.0011750802 -410.22036 0 1380000 -410.22036 -410.22036 -2.3615777e-05 -3.265254e-05 -1.2505438e-05 -2.5689354e-05 -410.22036 0 1380100 -410.22036 -410.22036 -4.8692456e-07 -8.1120823e-07 -2.9720637e-07 -3.5235909e-07 -410.22036 0 1380179 -410.22036 -410.22036 6.0538205e-10 4.2394326e-10 1.8353197e-09 -4.4311684e-10 -410.22036 0 Loop time of 0.813522 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 = -410.218307594 -410.22035633 -410.22035633 Force two-norm initial, final = 0.655043 2.95272e-12 Force max component initial, final = 0.557526 1.57034e-12 Final line search alpha, max atom move = 1 1.57034e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69107 | 0.69107 | 0.69107 | 0.0 | 84.95 Neigh | 0.024671 | 0.024671 | 0.024671 | 0.0 | 3.03 Comm | 0.023508 | 0.023508 | 0.023508 | 0.0 | 2.89 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.10 Other | | 0.07334 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 1380179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380179 -410.16549 -410.16549 209.41787 -186.51277 175.49672 639.26966 -410.16549 0 1380200 -410.16719 -410.16719 -8.6835172 -12.29991 17.278154 -31.028796 -410.16719 0 1380300 -410.16734 -410.16734 1.1730105 -4.5650728 1.2066942 6.8774102 -410.16734 0 1380400 -410.16735 -410.16735 0.54351857 1.0899236 0.18515978 0.3554723 -410.16735 0 1380500 -410.16735 -410.16735 0.033895257 0.071956138 0.12961689 -0.099887259 -410.16735 0 1380600 -410.16735 -410.16735 0.023268914 0.020466901 0.021557771 0.027782072 -410.16735 0 1380700 -410.16735 -410.16735 0.0165441 0.022820655 0.016117634 0.01069401 -410.16735 0 1380800 -410.16735 -410.16735 8.642901e-05 0.00011677566 -4.8947405e-06 0.00014740611 -410.16735 0 1380900 -410.16735 -410.16735 1.7890176e-08 2.1016822e-06 4.3125359e-07 -2.4792653e-06 -410.16735 0 1380964 -410.16735 -410.16735 -6.2411655e-10 4.074064e-09 -1.5612636e-09 -4.38515e-09 -410.16735 0 Loop time of 0.843127 on 1 procs for 785 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.165486156 -410.167345776 -410.167345776 Force two-norm initial, final = 0.616577 8.50467e-12 Force max component initial, final = 0.547029 3.75203e-12 Final line search alpha, max atom move = 1 3.75203e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72063 | 0.72063 | 0.72063 | 0.0 | 85.47 Neigh | 0.022886 | 0.022886 | 0.022886 | 0.0 | 2.71 Comm | 0.023958 | 0.023958 | 0.023958 | 0.0 | 2.84 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.10 Other | | 0.07463 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380964 -410.12046 -410.12046 215.10871 -84.853415 147.73249 582.44704 -410.12046 0 1381000 -410.12186 -410.12186 -6.9124305 3.8061649 4.2006027 -28.744059 -410.12186 0 1381100 -410.12192 -410.12192 1.4162118 1.9416149 1.4349736 0.87204676 -410.12192 0 1381200 -410.12192 -410.12192 0.50832234 0.67375955 0.41466146 0.43654601 -410.12192 0 1381300 -410.12192 -410.12192 1.3025526 1.8388941 0.11755986 1.9512038 -410.12192 0 1381400 -410.12192 -410.12192 0.41414968 0.40633085 0.28938053 0.54673764 -410.12192 0 1381500 -410.12192 -410.12192 -0.0063131179 0.0028179718 0.0073036717 -0.029060997 -410.12192 0 1381600 -410.12192 -410.12192 -0.00086480574 -0.00044373159 -0.0011971003 -0.00095358532 -410.12192 0 1381700 -410.12192 -410.12192 4.7849154e-08 9.6031112e-07 -5.6322978e-07 -2.5353388e-07 -410.12192 0 1381800 -410.12192 -410.12192 -2.2127273e-08 -7.3018192e-10 -7.9506488e-08 1.3854852e-08 -410.12192 0 1381900 -410.12192 -410.12192 9.79945e-09 1.2698823e-08 4.6053357e-09 1.2094191e-08 -410.12192 0 1381923 -410.12192 -410.12192 3.8873767e-09 5.4085715e-09 -2.7947235e-10 6.5330311e-09 -410.12192 0 Loop time of 1.07255 on 1 procs for 959 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.120458476 -410.121920293 -410.121920293 Force two-norm initial, final = 0.54313 7.60111e-12 Force max component initial, final = 0.498485 5.59092e-12 Final line search alpha, max atom move = 1 5.59092e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91984 | 0.91984 | 0.91984 | 0.0 | 85.76 Neigh | 0.024175 | 0.024175 | 0.024175 | 0.0 | 2.25 Comm | 0.030504 | 0.030504 | 0.030504 | 0.0 | 2.84 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.0010188 | 0.0010188 | 0.0010188 | 0.0 | 0.09 Other | | 0.0968 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 Neighbor list builds = 47 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381923 -410.0857 -410.0857 199.01373 -1.776299 114.8638 483.9537 -410.0857 0 1382000 -410.08665 -410.08665 -6.8887641 -14.230876 1.3107294 -7.7461453 -410.08665 0 1382100 -410.08666 -410.08666 -0.46614842 -0.55374974 0.80448554 -1.6491811 -410.08666 0 1382200 -410.08666 -410.08666 -0.0027587268 -0.002675073 -0.00095121529 -0.004649892 -410.08666 0 1382300 -410.08666 -410.08666 0.00095318356 0.00086441604 0.0011794647 0.00081566998 -410.08666 0 1382400 -410.08666 -410.08666 -1.7158006e-07 -1.2485436e-07 -2.0889797e-07 -1.8098786e-07 -410.08666 0 1382445 -410.08666 -410.08666 2.5372207e-08 6.1669151e-08 -1.9502557e-08 3.3950027e-08 -410.08666 0 Loop time of 0.57854 on 1 procs for 522 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.085701179 -410.086659984 -410.086659984 Force two-norm initial, final = 0.444127 6.32053e-11 Force max component initial, final = 0.414259 5.27977e-11 Final line search alpha, max atom move = 1 5.27977e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48152 | 0.48152 | 0.48152 | 0.0 | 83.23 Neigh | 0.030003 | 0.030003 | 0.030003 | 0.0 | 5.19 Comm | 0.016938 | 0.016938 | 0.016938 | 0.0 | 2.93 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.10 Other | | 0.04938 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1382445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382445 -410.06247 -410.06247 154.551 33.222166 77.453081 352.97777 -410.06247 0 1382500 -410.06292 -410.06292 -8.4337395 -16.17098 -5.2916912 -3.8385479 -410.06292 0 1382600 -410.06294 -410.06294 -0.54560086 -0.11962126 -1.0047554 -0.51242586 -410.06294 0 1382700 -410.06294 -410.06294 -1.7755709 -1.472135 -2.1561323 -1.6984452 -410.06294 0 1382800 -410.06294 -410.06294 0.16335735 -0.25562321 -0.041668619 0.78736386 -410.06294 0 1382900 -410.06294 -410.06294 0.0099279252 0.024318137 0.036345434 -0.030879795 -410.06294 0 1383000 -410.06294 -410.06294 0.005522957 0.0069875868 0.012240852 -0.0026595675 -410.06294 0 1383100 -410.06294 -410.06294 0.006617737 0.0095348845 0.012715379 -0.0023970529 -410.06294 0 1383200 -410.06294 -410.06294 -0.00028518968 -0.00018201517 -0.00039256808 -0.00028098578 -410.06294 0 1383300 -410.06294 -410.06294 4.0820657e-08 2.9478966e-08 3.2710676e-08 6.0272329e-08 -410.06294 0 1383334 -410.06294 -410.06294 -5.1829057e-09 -9.9461837e-10 -6.4256216e-10 -1.3911537e-08 -410.06294 0 Loop time of 0.959601 on 1 procs for 889 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.062468352 -410.062941588 -410.062941588 Force two-norm initial, final = 0.322371 1.2078e-11 Force max component initial, final = 0.302192 1.19098e-11 Final line search alpha, max atom move = 1 1.19098e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82657 | 0.82657 | 0.82657 | 0.0 | 86.14 Neigh | 0.018128 | 0.018128 | 0.018128 | 0.0 | 1.89 Comm | 0.027309 | 0.027309 | 0.027309 | 0.0 | 2.85 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.10 Other | | 0.0865 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 1383334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383334 -410.05117 -410.05117 90.926867 30.534654 37.56043 204.68552 -410.05117 0 1383400 -410.0513 -410.0513 -11.924246 -16.963027 -7.7664063 -11.043304 -410.0513 0 1383500 -410.05131 -410.05131 -0.26809172 -0.13606256 -0.049032564 -0.61918002 -410.05131 0 1383600 -410.05131 -410.05131 -0.062125138 0.097302411 -0.086080695 -0.19759713 -410.05131 0 1383700 -410.05131 -410.05131 0.0029991918 -0.0020615098 -0.007136975 0.01819606 -410.05131 0 1383800 -410.05131 -410.05131 -0.00021683661 -5.8978529e-05 -0.00032896107 -0.00026257023 -410.05131 0 1383900 -410.05131 -410.05131 9.4791464e-08 1.4239764e-07 8.4436087e-08 5.7540662e-08 -410.05131 0 1384000 -410.05131 -410.05131 2.0632532e-09 -8.0942684e-09 1.8268036e-08 -3.9840081e-09 -410.05131 0 1384020 -410.05131 -410.05131 2.1827377e-09 2.3801953e-09 4.2026278e-10 3.7477551e-09 -410.05131 0 Loop time of 0.780614 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 = -410.051173294 -410.051306734 -410.051306734 Force two-norm initial, final = 0.184947 4.8239e-12 Force max component initial, final = 0.175257 3.2089e-12 Final line search alpha, max atom move = 1 3.2089e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6734 | 0.6734 | 0.6734 | 0.0 | 86.27 Neigh | 0.012403 | 0.012403 | 0.012403 | 0.0 | 1.59 Comm | 0.022182 | 0.022182 | 0.022182 | 0.0 | 2.84 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.10 Other | | 0.0717 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 1384020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384020 -410.05178 -410.05178 23.162314 19.435536 -1.3914322 51.442839 -410.05178 0 1384100 -410.05179 -410.05179 0.58035232 1.0901022 0.48121959 0.16973522 -410.05179 0 1384200 -410.05179 -410.05179 0.43022966 -0.88371224 0.70328199 1.4711192 -410.05179 0 1384300 -410.05179 -410.05179 0.30728114 0.045908783 0.47019459 0.40574004 -410.05179 0 1384400 -410.05179 -410.05179 0.0057639455 0.0065949566 0.090290527 -0.079593647 -410.05179 0 1384500 -410.05179 -410.05179 6.055155e-05 -0.001029259 -3.28085e-05 0.0012437221 -410.05179 0 1384600 -410.05179 -410.05179 4.2422744e-06 4.128392e-06 1.3355667e-05 -4.7572359e-06 -410.05179 0 1384661 -410.05179 -410.05179 4.9174099e-08 3.5079763e-08 4.1357277e-08 7.1085256e-08 -410.05179 0 Loop time of 0.673788 on 1 procs for 641 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.051779212 -410.051793589 -410.051793589 Force two-norm initial, final = 0.0495639 8.25867e-11 Force max component initial, final = 0.0440498 6.08688e-11 Final line search alpha, max atom move = 1 6.08688e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59081 | 0.59081 | 0.59081 | 0.0 | 87.68 Neigh | 0.003011 | 0.003011 | 0.003011 | 0.0 | 0.45 Comm | 0.018663 | 0.018663 | 0.018663 | 0.0 | 2.77 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.10 Other | | 0.06055 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1384661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384661 -410.064 -410.064 -46.606928 3.295139 -38.868228 -104.2477 -410.064 0 1384700 -410.06413 -410.06413 0.5554326 0.17397646 1.6679715 -0.17565021 -410.06413 0 1384800 -410.06413 -410.06413 -0.49536916 -0.052762266 -1.2136747 -0.21967054 -410.06413 0 1384900 -410.06413 -410.06413 -0.25924504 0.043466553 -0.69726342 -0.12393824 -410.06413 0 1385000 -410.06413 -410.06413 -0.040306425 0.0012437908 -0.037815117 -0.084347949 -410.06413 0 1385100 -410.06413 -410.06413 0.00021869657 -0.00025841436 0.00012444738 0.00079005668 -410.06413 0 1385200 -410.06413 -410.06413 9.3134245e-08 -4.2183482e-06 1.2654317e-06 3.2323193e-06 -410.06413 0 1385300 -410.06413 -410.06413 -5.5758618e-08 -3.6422042e-07 1.1722205e-08 1.8522237e-07 -410.06413 0 1385365 -410.06413 -410.06413 -1.7980596e-08 -2.5688086e-08 -4.7169644e-08 1.8915942e-08 -410.06413 0 Loop time of 0.743173 on 1 procs for 704 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.063997161 -410.064129193 -410.064129193 Force two-norm initial, final = 0.108932 4.905e-11 Force max component initial, final = 0.0892672 4.039e-11 Final line search alpha, max atom move = 1 4.039e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65204 | 0.65204 | 0.65204 | 0.0 | 87.74 Neigh | 0.0031917 | 0.0031917 | 0.0031917 | 0.0 | 0.43 Comm | 0.020483 | 0.020483 | 0.020483 | 0.0 | 2.76 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.11 Other | | 0.06652 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 1385365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385365 -410.08733 -410.08733 -109.52062 1.4637577 -73.705521 -256.32011 -410.08733 0 1385400 -410.08778 -410.08778 -0.43618618 -7.0470477 6.9458873 -1.2073982 -410.08778 0 1385500 -410.08779 -410.08779 2.5260519 1.4526153 6.0621281 0.063412413 -410.08779 0 1385600 -410.0878 -410.0878 2.5122493 -0.32190016 1.8944111 5.964237 -410.0878 0 1385700 -410.0878 -410.0878 1.0508098 2.439097 -0.010361227 0.72369357 -410.0878 0 1385800 -410.0878 -410.0878 0.072825579 0.091470557 0.041435908 0.085570272 -410.0878 0 1385865 -410.0878 -410.0878 -9.5582024e-05 0.00045817422 0.002352418 -0.0030973383 -410.0878 0 Loop time of 0.553137 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 = -410.087331106 -410.08779715 -410.08779715 Force two-norm initial, final = 0.246598 5.25337e-06 Force max component initial, final = 0.219478 2.65215e-06 Final line search alpha, max atom move = 1 2.65215e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4707 | 0.4707 | 0.4707 | 0.0 | 85.10 Neigh | 0.017472 | 0.017472 | 0.017472 | 0.0 | 3.16 Comm | 0.015792 | 0.015792 | 0.015792 | 0.0 | 2.85 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.10 Other | | 0.04853 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 1385865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385865 -410.12102 -410.12102 -150.7454 43.258196 -103.92691 -391.56749 -410.12102 0 1385900 -410.12191 -410.12191 -3.4352171 15.882798 -41.719489 15.531039 -410.12191 0 1386000 -410.12195 -410.12195 2.4904065 1.590008 2.5919368 3.2892746 -410.12195 0 1386100 -410.12195 -410.12195 -0.32342991 -2.0658354 1.0480818 0.047463959 -410.12195 0 1386200 -410.12195 -410.12195 -0.38779279 -1.6460991 0.048554687 0.43416608 -410.12195 0 1386300 -410.12195 -410.12195 -0.010954586 0.0097047575 -0.039179182 -0.0033893316 -410.12195 0 1386400 -410.12195 -410.12195 0.0047910166 0.0024259244 0.0072237104 0.004723415 -410.12195 0 1386500 -410.12195 -410.12195 2.7931093e-05 2.2271299e-05 0.00043145056 -0.00036992858 -410.12195 0 1386600 -410.12195 -410.12195 -1.1611308e-05 3.4978487e-05 -6.6553649e-05 -3.2587622e-06 -410.12195 0 1386700 -410.12195 -410.12195 1.3474581e-08 2.4105696e-09 -1.7716587e-08 5.5729761e-08 -410.12195 0 1386753 -410.12195 -410.12195 -6.4016752e-10 -5.6158031e-09 -1.9218238e-09 5.6171243e-09 -410.12195 0 Loop time of 1.01355 on 1 procs for 888 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.121019221 -410.121952944 -410.121952944 Force two-norm initial, final = 0.371223 7.47265e-12 Force max component initial, final = 0.335254 4.80945e-12 Final line search alpha, max atom move = 1 4.80945e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86828 | 0.86828 | 0.86828 | 0.0 | 85.67 Neigh | 0.024389 | 0.024389 | 0.024389 | 0.0 | 2.41 Comm | 0.028689 | 0.028689 | 0.028689 | 0.0 | 2.83 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.10 Other | | 0.09101 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1386753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386753 -410.1637 -410.1637 -171.08853 116.44284 -130.20481 -499.50363 -410.1637 0 1386800 -410.16507 -410.16507 -29.881385 -14.181245 -9.7642141 -65.698696 -410.16507 0 1386900 -410.16512 -410.16512 6.1085545 7.2786924 2.7383825 8.3085887 -410.16512 0 1387000 -410.16513 -410.16513 -4.5659768 -3.8034574 -6.4899853 -3.4044878 -410.16513 0 1387100 -410.16513 -410.16513 0.55394862 0.72012932 0.14964531 0.79207123 -410.16513 0 1387200 -410.16513 -410.16513 0.12100007 0.11201662 -0.17725523 0.42823882 -410.16513 0 1387300 -410.16513 -410.16513 0.0080614122 0.0091154177 0.017740903 -0.0026720844 -410.16513 0 1387400 -410.16513 -410.16513 0.024538121 0.070395738 -0.039321378 0.042540004 -410.16513 0 1387500 -410.16513 -410.16513 -0.0013676394 0.019347131 -0.027736252 0.0042862019 -410.16513 0 1387600 -410.16513 -410.16513 1.8645673e-05 -9.453222e-06 4.2929402e-05 2.246084e-05 -410.16513 0 1387700 -410.16513 -410.16513 8.3348938e-08 3.7473223e-08 1.1368082e-07 9.8892774e-08 -410.16513 0 1387792 -410.16513 -410.16513 4.7570131e-09 6.7844009e-09 -2.1101738e-09 9.5968121e-09 -410.16513 0 Loop time of 1.10996 on 1 procs for 1039 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.163702145 -410.16512738 -410.16512738 Force two-norm initial, final = 0.478042 1.16243e-11 Force max component initial, final = 0.427611 8.21618e-12 Final line search alpha, max atom move = 1 8.21618e-12 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9456 | 0.9456 | 0.9456 | 0.0 | 85.19 Neigh | 0.036329 | 0.036329 | 0.036329 | 0.0 | 3.27 Comm | 0.031578 | 0.031578 | 0.031578 | 0.0 | 2.84 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.09 Other | | 0.09524 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1387792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387792 -410.21306 -410.21306 -178.56221 189.9555 -153.27134 -572.3708 -410.21306 0 1387800 -410.21438 -410.21438 28.917082 82.768839 -85.165226 89.147631 -410.21438 0 1387900 -410.21487 -410.21487 -12.654811 -4.9126974 -9.2321256 -23.819609 -410.21487 0 1388000 -410.21488 -410.21488 2.1849108 2.4966104 2.8775554 1.1805666 -410.21488 0 1388100 -410.21488 -410.21488 0.0052512438 -0.0045612021 0.0042961367 0.016018797 -410.21488 0 1388200 -410.21488 -410.21488 -0.0020181959 -0.00048484886 -0.0037035863 -0.0018661525 -410.21488 0 1388300 -410.21488 -410.21488 2.256995e-08 2.7345988e-08 1.199132e-08 2.8372542e-08 -410.21488 0 1388318 -410.21488 -410.21488 5.2377297e-09 5.1235281e-09 5.0377776e-09 5.5518834e-09 -410.21488 0 Loop time of 0.604411 on 1 procs for 526 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.213055572 -410.214878509 -410.214878509 Force two-norm initial, final = 0.558769 9.81319e-12 Force max component initial, final = 0.489916 4.75265e-12 Final line search alpha, max atom move = 1 4.75265e-12 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50454 | 0.50454 | 0.50454 | 0.0 | 83.48 Neigh | 0.029001 | 0.029001 | 0.029001 | 0.0 | 4.80 Comm | 0.017545 | 0.017545 | 0.017545 | 0.0 | 2.90 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.10 Other | | 0.05262 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388318 -410.26546 -410.26546 -178.64405 239.33246 -172.93627 -602.32834 -410.26546 0 1388400 -410.26742 -410.26742 -13.435582 -6.9922125 -18.418397 -14.896137 -410.26742 0 1388500 -410.26745 -410.26745 -1.3041103 -7.7043471 -0.079246301 3.8712626 -410.26745 0 1388600 -410.26745 -410.26745 3.0608808 1.9001686 5.1742599 2.1082139 -410.26745 0 1388700 -410.26745 -410.26745 0.1529991 0.68263887 0.087998078 -0.31163966 -410.26745 0 1388800 -410.26745 -410.26745 0.0016511979 -0.00011486927 -0.0015249648 0.0065934277 -410.26745 0 1388826 -410.26745 -410.26745 0.018756463 0.0045897218 0.034278882 0.017400787 -410.26745 0 Loop time of 0.556911 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 = -410.265459514 -410.26745484 -410.26745484 Force two-norm initial, final = 0.59977 3.49875e-05 Force max component initial, final = 0.515476 2.93339e-05 Final line search alpha, max atom move = 1 2.93339e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45585 | 0.45585 | 0.45585 | 0.0 | 81.85 Neigh | 0.038258 | 0.038258 | 0.038258 | 0.0 | 6.87 Comm | 0.016685 | 0.016685 | 0.016685 | 0.0 | 3.00 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.09 Other | | 0.04551 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388826 -410.31578 -410.31578 -165.38804 263.98184 -186.37698 -573.76898 -410.31578 0 1388900 -410.31756 -410.31756 19.112988 11.997264 7.1442551 38.197445 -410.31756 0 1389000 -410.31757 -410.31757 2.2554731 1.8848703 2.5733055 2.3082435 -410.31757 0 1389100 -410.31758 -410.31758 1.8663195 1.1636911 2.0756971 2.3595702 -410.31758 0 1389200 -410.31758 -410.31758 -0.28859716 -0.42330773 -0.3213466 -0.12113714 -410.31758 0 1389300 -410.31758 -410.31758 -0.21216279 -0.21470942 -0.27241126 -0.14936769 -410.31758 0 1389400 -410.31758 -410.31758 -0.0060538744 -0.021185254 -0.0076236354 0.010647267 -410.31758 0 1389419 -410.31758 -410.31758 0.01598039 -0.007467624 0.025139283 0.03026951 -410.31758 0 Loop time of 0.675908 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 = -410.315776616 -410.317575796 -410.317575796 Force two-norm initial, final = 0.586394 3.49279e-05 Force max component initial, final = 0.490955 2.59046e-05 Final line search alpha, max atom move = 1 2.59046e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56292 | 0.56292 | 0.56292 | 0.0 | 83.28 Neigh | 0.035082 | 0.035082 | 0.035082 | 0.0 | 5.19 Comm | 0.019688 | 0.019688 | 0.019688 | 0.0 | 2.91 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.10 Other | | 0.05744 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1389419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389419 -410.35739 -410.35739 -127.55773 271.50288 -187.58852 -466.58754 -410.35739 0 1389500 -410.35857 -410.35857 -9.2369938 -13.761156 -16.930565 2.980739 -410.35857 0 1389600 -410.35859 -410.35859 0.8666676 0.89360925 2.6837957 -0.97740218 -410.35859 0 1389700 -410.35859 -410.35859 -0.043155656 -0.098601873 -0.018273272 -0.012591825 -410.35859 0 1389800 -410.35859 -410.35859 0.17608719 0.26887635 0.095058679 0.16432656 -410.35859 0 1389900 -410.35859 -410.35859 0.0032172833 0.0030615578 0.0030511394 0.0035391527 -410.35859 0 1390000 -410.35859 -410.35859 1.8806342e-05 2.01735e-05 9.5405809e-06 2.6704945e-05 -410.35859 0 1390100 -410.35859 -410.35859 -2.3447743e-08 -1.4648899e-08 -2.1883669e-08 -3.3810661e-08 -410.35859 0 1390141 -410.35859 -410.35859 -3.2565151e-09 3.7505628e-09 -1.8557003e-09 -1.1664408e-08 -410.35859 0 Loop time of 0.837481 on 1 procs for 722 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.357394979 -410.358589773 -410.358589773 Force two-norm initial, final = 0.506031 1.12793e-11 Force max component initial, final = 0.399184 9.98076e-12 Final line search alpha, max atom move = 1 9.98076e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70036 | 0.70036 | 0.70036 | 0.0 | 83.63 Neigh | 0.039798 | 0.039798 | 0.039798 | 0.0 | 4.75 Comm | 0.024137 | 0.024137 | 0.024137 | 0.0 | 2.88 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.09 Other | | 0.07229 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390141 -410.38278 -410.38278 -59.991254 262.04673 -170.77926 -271.24123 -410.38278 0 1390200 -410.3832 -410.3832 -4.2677859 0.62730696 -7.6748467 -5.7558179 -410.3832 0 1390300 -410.38321 -410.38321 -26.130246 -16.497339 -43.5901 -18.3033 -410.38321 0 1390400 -410.38322 -410.38322 -0.90357362 -0.60578778 -0.97771035 -1.1272227 -410.38322 0 1390500 -410.38322 -410.38322 -0.12437646 -0.48306943 0.65999396 -0.55005391 -410.38322 0 1390600 -410.38322 -410.38322 -0.18173791 -0.14723509 -0.22697133 -0.17100731 -410.38322 0 1390700 -410.38322 -410.38322 -0.16303451 -0.18984051 -0.087815969 -0.21144705 -410.38322 0 1390800 -410.38322 -410.38322 -0.0056582021 -0.02336243 0.0092018985 -0.0028140744 -410.38322 0 1390900 -410.38322 -410.38322 -5.6063229e-05 -0.00034872371 -0.00013768716 0.00031822118 -410.38322 0 1390991 -410.38322 -410.38322 1.4094727e-06 -8.3711924e-07 8.9411033e-07 4.171427e-06 -410.38322 0 Loop time of 0.97603 on 1 procs for 850 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.382783787 -410.383218171 -410.383218171 Force two-norm initial, final = 0.362227 3.72923e-09 Force max component initial, final = 0.232031 3.56878e-09 Final line search alpha, max atom move = 1 3.56878e-09 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83223 | 0.83223 | 0.83223 | 0.0 | 85.27 Neigh | 0.029229 | 0.029229 | 0.029229 | 0.0 | 2.99 Comm | 0.027506 | 0.027506 | 0.027506 | 0.0 | 2.82 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.10 Other | | 0.08595 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 54 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390991 -410.38521 -410.38521 30.37124 230.01368 -137.59572 -1.3042398 -410.38521 0 1391000 -410.38526 -410.38526 12.163313 9.404413 25.245287 1.8402377 -410.38526 0 1391100 -410.38527 -410.38527 -0.38602524 -0.031679628 -0.065511499 -1.0608846 -410.38527 0 1391200 -410.38527 -410.38527 -0.46588534 -0.88804396 -0.22982222 -0.27978986 -410.38527 0 1391300 -410.38527 -410.38527 -0.083961272 -0.13379698 -0.054290656 -0.063796183 -410.38527 0 1391400 -410.38527 -410.38527 -6.3063335e-05 -0.00071226118 0.00010008717 0.00042298401 -410.38527 0 1391500 -410.38527 -410.38527 1.5323274e-07 5.4264448e-06 -3.9862387e-06 -9.8050781e-07 -410.38527 0 1391600 -410.38527 -410.38527 3.3099831e-08 5.0646035e-08 3.5498406e-08 1.3155053e-08 -410.38527 0 1391700 -410.38527 -410.38527 8.8676868e-10 -3.2136881e-09 2.4531406e-09 3.4208535e-09 -410.38527 0 1391800 -410.38527 -410.38527 -3.1121766e-09 -3.8305201e-09 -6.4455384e-09 9.3952871e-10 -410.38527 0 1391810 -410.38527 -410.38527 -6.0650064e-09 -2.9883362e-09 -8.5568589e-09 -6.6498242e-09 -410.38527 0 Loop time of 0.914519 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 = -410.385206806 -410.385268011 -410.385268011 Force two-norm initial, final = 0.230548 1.0206e-11 Force max component initial, final = 0.196753 7.32067e-12 Final line search alpha, max atom move = 1 7.32067e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80098 | 0.80098 | 0.80098 | 0.0 | 87.58 Neigh | 0.0058651 | 0.0058651 | 0.0058651 | 0.0 | 0.64 Comm | 0.024681 | 0.024681 | 0.024681 | 0.0 | 2.70 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.10 Other | | 0.08193 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391810 -410.36117 -410.36117 128.3067 172.89047 -95.175365 307.205 -410.36117 0 1391900 -410.36172 -410.36172 0.1890357 0.72206665 -0.46826953 0.31330999 -410.36172 0 1392000 -410.36173 -410.36173 1.7465562 -0.15378843 5.4331729 -0.039715698 -410.36173 0 1392100 -410.36173 -410.36173 -0.010413828 0.11698933 -0.022612468 -0.12561834 -410.36173 0 1392200 -410.36173 -410.36173 -0.00072621305 -0.018051116 -0.0035381818 0.019410658 -410.36173 0 1392275 -410.36173 -410.36173 -0.00016857512 -0.00013483647 -0.00028028591 -9.0602976e-05 -410.36173 0 Loop time of 0.556302 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 = -410.361170673 -410.361727175 -410.361727175 Force two-norm initial, final = 0.326794 2.80768e-07 Force max component initial, final = 0.262788 2.3981e-07 Final line search alpha, max atom move = 1 2.3981e-07 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4656 | 0.4656 | 0.4656 | 0.0 | 83.70 Neigh | 0.025382 | 0.025382 | 0.025382 | 0.0 | 4.56 Comm | 0.016013 | 0.016013 | 0.016013 | 0.0 | 2.88 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.09 Other | | 0.04872 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1392275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392275 -410.31198 -410.31198 215.87441 95.080057 -53.042884 605.58604 -410.31198 0 1392300 -410.31375 -410.31375 -8.796951 -15.982784 17.554375 -27.962444 -410.31375 0 1392400 -410.31389 -410.31389 -8.3663833 -2.6589958 -21.888859 -0.55129474 -410.31389 0 1392500 -410.31389 -410.31389 -1.2148495 -2.9130325 0.77527946 -1.5067956 -410.31389 0 1392600 -410.31389 -410.31389 -0.1779314 -0.43984419 -0.073416338 -0.020533674 -410.31389 0 1392700 -410.31389 -410.31389 0.012454673 0.016395606 0.0030984285 0.017869985 -410.31389 0 1392800 -410.31389 -410.31389 -8.2217672e-06 0.00093244806 -0.0007075536 -0.00024955976 -410.31389 0 1392900 -410.31389 -410.31389 -2.4618902e-06 4.6598011e-06 -1.0274796e-05 -1.7706758e-06 -410.31389 0 1393000 -410.31389 -410.31389 1.95595e-09 -2.2533825e-08 4.8495162e-08 -2.0093487e-08 -410.31389 0 1393044 -410.31389 -410.31389 3.37804e-09 7.5526502e-09 4.5835742e-09 -2.0021044e-09 -410.31389 0 Loop time of 0.867303 on 1 procs for 769 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.311984459 -410.313890794 -410.313890794 Force two-norm initial, final = 0.556544 1.21394e-11 Force max component initial, final = 0.518078 6.46264e-12 Final line search alpha, max atom move = 1 6.46264e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73313 | 0.73313 | 0.73313 | 0.0 | 84.53 Neigh | 0.033917 | 0.033917 | 0.033917 | 0.0 | 3.91 Comm | 0.024923 | 0.024923 | 0.024923 | 0.0 | 2.87 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.09 Other | | 0.07437 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393044 -410.24312 -410.24312 277.06896 4.8547127 -20.078226 846.4304 -410.24312 0 1393100 -410.24661 -410.24661 -18.558062 -23.364435 1.4372826 -33.747033 -410.24661 0 1393200 -410.24667 -410.24667 5.2102817 3.927307 4.3407057 7.3628325 -410.24667 0 1393300 -410.24667 -410.24667 0.17559293 0.2996048 0.223988 0.0031859972 -410.24667 0 1393400 -410.24667 -410.24667 -0.0015302814 -0.011939024 0.0043874717 0.0029607081 -410.24667 0 1393500 -410.24667 -410.24667 3.8273335e-06 0.00018610084 -0.00015391802 -2.0700825e-05 -410.24667 0 1393600 -410.24667 -410.24667 1.9005677e-07 1.3600291e-06 -4.8901039e-07 -3.0084845e-07 -410.24667 0 1393633 -410.24667 -410.24667 -2.7600524e-08 -6.9043549e-09 -2.0104529e-08 -5.5792687e-08 -410.24667 0 Loop time of 0.63594 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 = -410.243115454 -410.246666575 -410.246666575 Force two-norm initial, final = 0.766444 5.73642e-11 Force max component initial, final = 0.72424 4.77307e-11 Final line search alpha, max atom move = 1 4.77307e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53452 | 0.53452 | 0.53452 | 0.0 | 84.05 Neigh | 0.028913 | 0.028913 | 0.028913 | 0.0 | 4.55 Comm | 0.018253 | 0.018253 | 0.018253 | 0.0 | 2.87 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.09 Other | | 0.05357 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393633 -410.16175 -410.16175 304.0671 -88.71576 -1.9650049 1002.8821 -410.16175 0 1393700 -410.16649 -410.16649 -2.5876751 12.507681 -0.91761128 -19.353095 -410.16649 0 1393800 -410.16658 -410.16658 -0.63689348 -0.56974888 -0.6142099 -0.72672167 -410.16658 0 1393900 -410.16658 -410.16658 0.61873791 0.01718936 0.81712468 1.0218997 -410.16658 0 1394000 -410.16658 -410.16658 -0.0023729679 -0.019583151 0.0058625729 0.0066016742 -410.16658 0 1394100 -410.16658 -410.16658 -7.5186039e-06 -2.0644276e-06 6.5523996e-06 -2.7043784e-05 -410.16658 0 1394200 -410.16658 -410.16658 1.1337215e-08 6.0036846e-09 8.6959724e-09 1.9311988e-08 -410.16658 0 1394213 -410.16658 -410.16658 -5.0905282e-08 -2.0262021e-08 -1.0516273e-07 -2.7291097e-08 -410.16658 0 Loop time of 0.639002 on 1 procs for 580 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.161748514 -410.166576299 -410.166576299 Force two-norm initial, final = 0.910933 9.49619e-11 Force max component initial, final = 0.858287 9.00205e-11 Final line search alpha, max atom move = 1 9.00205e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52592 | 0.52592 | 0.52592 | 0.0 | 82.30 Neigh | 0.039234 | 0.039234 | 0.039234 | 0.0 | 6.14 Comm | 0.018775 | 0.018775 | 0.018775 | 0.0 | 2.94 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.09 Other | | 0.05438 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394213 -410.07457 -410.07457 306.01406 -168.56148 3.9186255 1082.685 -410.07457 0 1394300 -410.07999 -410.07999 -8.2469486 4.0868345 -28.036301 -0.79137916 -410.07999 0 1394400 -410.08002 -410.08002 -0.12156297 -1.3164636 0.80372105 0.14805364 -410.08002 0 1394500 -410.08002 -410.08002 -0.59651225 -0.61836822 -0.16393927 -1.0072293 -410.08002 0 1394600 -410.08002 -410.08002 0.000966621 -0.012160438 -0.022677287 0.037737588 -410.08002 0 1394700 -410.08002 -410.08002 1.3090665e-05 3.9799154e-05 -1.8398333e-05 1.7871173e-05 -410.08002 0 1394800 -410.08002 -410.08002 9.4204773e-09 7.9765855e-08 -6.0165962e-08 8.6615392e-09 -410.08002 0 1394830 -410.08002 -410.08002 -4.881156e-08 -4.2013065e-08 -5.606819e-08 -4.8353423e-08 -410.08002 0 Loop time of 0.6993 on 1 procs for 617 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.074568879 -410.080023472 -410.080023472 Force two-norm initial, final = 0.989935 7.35185e-11 Force max component initial, final = 0.926801 4.80056e-11 Final line search alpha, max atom move = 1 4.80056e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57697 | 0.57697 | 0.57697 | 0.0 | 82.51 Neigh | 0.041384 | 0.041384 | 0.041384 | 0.0 | 5.92 Comm | 0.021153 | 0.021153 | 0.021153 | 0.0 | 3.02 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.09 Other | | 0.05901 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 1394830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394830 -409.98725 -409.98725 302.69283 -209.76198 8.8043035 1109.0362 -409.98725 0 1394900 -409.99269 -409.99269 -15.700675 -45.575737 4.5380361 -6.0643254 -409.99269 0 1395000 -409.99276 -409.99276 -0.4939787 -0.793727 -0.3092723 -0.37893679 -409.99276 0 1395100 -409.99276 -409.99276 0.0084251553 0.00231859 -0.0047954457 0.027752322 -409.99276 0 1395200 -409.99276 -409.99276 0.021166482 0.032945076 0.011213147 0.019341223 -409.99276 0 1395300 -409.99276 -409.99276 7.5733241e-07 2.8236732e-05 -3.358803e-05 7.6232953e-06 -409.99276 0 1395397 -409.99276 -409.99276 3.1390426e-09 2.8075861e-09 3.3726628e-09 3.2368789e-09 -409.99276 0 Loop time of 0.649658 on 1 procs for 567 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.9872482 -409.99276137 -409.99276137 Force two-norm initial, final = 1.01738 9.74031e-12 Force max component initial, final = 0.949586 2.88838e-12 Final line search alpha, max atom move = 1 2.88838e-12 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53615 | 0.53615 | 0.53615 | 0.0 | 82.53 Neigh | 0.038172 | 0.038172 | 0.038172 | 0.0 | 5.88 Comm | 0.019183 | 0.019183 | 0.019183 | 0.0 | 2.95 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.09 Other | | 0.05547 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 1395397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395397 -409.90478 -409.90478 303.38463 -201.74174 19.435127 1092.4605 -409.90478 0 1395400 -409.90607 -409.90607 664.97068 527.61229 -104.89227 1572.192 -409.90607 0 1395500 -409.90991 -409.90991 1.5018519 36.307402 -15.248134 -16.553713 -409.90991 0 1395600 -409.90992 -409.90992 2.3437078 0.51494726 4.0253244 2.4908518 -409.90992 0 1395700 -409.90992 -409.90992 0.42423752 0.95168498 0.39628849 -0.075260896 -409.90992 0 1395800 -409.90992 -409.90992 0.059645303 0.046600034 0.066172006 0.06616387 -409.90992 0 1395900 -409.90992 -409.90992 4.6152467e-05 3.3879576e-05 -2.4775528e-05 0.00012935335 -409.90992 0 1396000 -409.90992 -409.90992 5.5676991e-06 8.8206467e-06 3.3250031e-06 4.5574476e-06 -409.90992 0 1396100 -409.90992 -409.90992 8.2833208e-08 7.8462468e-08 1.2110773e-07 4.8929421e-08 -409.90992 0 1396188 -409.90992 -409.90992 -5.2803296e-08 -8.6477578e-08 -4.0957884e-08 -3.0974427e-08 -409.90992 0 Loop time of 0.877481 on 1 procs for 791 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.904776982 -409.909916679 -409.909916679 Force two-norm initial, final = 0.999068 8.66917e-11 Force max component initial, final = 0.935626 7.40979e-11 Final line search alpha, max atom move = 1 7.40979e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73856 | 0.73856 | 0.73856 | 0.0 | 84.17 Neigh | 0.037319 | 0.037319 | 0.037319 | 0.0 | 4.25 Comm | 0.025279 | 0.025279 | 0.025279 | 0.0 | 2.88 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.10 Other | | 0.07529 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1396188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396188 -409.83129 -409.83129 299.46879 -161.22832 29.870972 1029.7637 -409.83129 0 1396200 -409.83496 -409.83496 -59.14815 -16.950195 -90.513724 -69.98053 -409.83496 0 1396300 -409.83569 -409.83569 11.665125 -19.526075 32.713494 21.807957 -409.83569 0 1396400 -409.8357 -409.8357 -0.013591622 -0.024055454 -0.0025921732 -0.01412724 -409.8357 0 1396500 -409.8357 -409.8357 -0.16270974 -0.087604145 -0.31955167 -0.080973392 -409.8357 0 1396568 -409.8357 -409.8357 -0.1111719 -0.029860658 -0.14856671 -0.15508832 -409.8357 0 Loop time of 0.428983 on 1 procs for 380 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.831288141 -409.835698419 -409.835698419 Force two-norm initial, final = 0.935666 0.000186453 Force max component initial, final = 0.882161 0.00013284 Final line search alpha, max atom move = 1 0.00013284 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3539 | 0.3539 | 0.3539 | 0.0 | 82.50 Neigh | 0.02589 | 0.02589 | 0.02589 | 0.0 | 6.04 Comm | 0.012694 | 0.012694 | 0.012694 | 0.0 | 2.96 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.09 Other | | 0.03604 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 53 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396568 -409.76933 -409.76933 277.03406 -115.09344 29.350027 916.8456 -409.76933 0 1396600 -409.77253 -409.77253 -10.093489 -52.236796 -24.602634 46.558962 -409.77253 0 1396700 -409.77274 -409.77274 0.62723366 11.256929 -12.063238 2.6880096 -409.77274 0 1396800 -409.77274 -409.77274 -0.43734138 -3.1320021 -0.1182406 1.9382186 -409.77274 0 1396900 -409.77274 -409.77274 -0.18655382 -0.3464922 0.41824352 -0.63141279 -409.77274 0 1397000 -409.77274 -409.77274 -0.020260958 -0.020382883 -0.021077559 -0.019322433 -409.77274 0 1397100 -409.77274 -409.77274 -0.00028641786 0.00050615847 0.00029988486 -0.0016652969 -409.77274 0 1397200 -409.77274 -409.77274 -0.00026311974 2.4025812e-05 -0.00068056205 -0.00013282299 -409.77274 0 1397300 -409.77274 -409.77274 -2.3293399e-05 -2.2449689e-05 -6.4649217e-05 1.7218709e-05 -409.77274 0 1397377 -409.77274 -409.77274 -1.3016766e-08 -3.4080827e-08 -4.2890817e-09 -6.8038773e-10 -409.77274 0 Loop time of 0.917951 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 = -409.769328457 -409.772744583 -409.772744583 Force two-norm initial, final = 0.82838 3.73448e-11 Force max component initial, final = 0.785638 2.92144e-11 Final line search alpha, max atom move = 1 2.92144e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77156 | 0.77156 | 0.77156 | 0.0 | 84.05 Neigh | 0.038768 | 0.038768 | 0.038768 | 0.0 | 4.22 Comm | 0.02663 | 0.02663 | 0.02663 | 0.0 | 2.90 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.09 Other | | 0.07996 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1397377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397377 -409.71946 -409.71946 232.20547 -83.348519 15.582596 764.38233 -409.71946 0 1397400 -409.72158 -409.72158 -64.96517 -38.409662 -102.16032 -54.325528 -409.72158 0 1397500 -409.7218 -409.7218 -1.315159 -3.1284137 -0.81014352 -0.0069197859 -409.7218 0 1397600 -409.7218 -409.7218 0.4171132 1.1818795 -0.47939793 0.54885803 -409.7218 0 1397700 -409.7218 -409.7218 0.01378423 -0.057765566 0.23789506 -0.1387768 -409.7218 0 1397800 -409.7218 -409.7218 -0.0061703119 0.019640789 0.0067872949 -0.044939019 -409.7218 0 1397900 -409.7218 -409.7218 -0.00014485409 0.00026445726 -0.00061087056 -8.8148965e-05 -409.7218 0 1398000 -409.7218 -409.7218 -4.5552947e-05 -6.0263829e-05 -3.3361795e-05 -4.3033217e-05 -409.7218 0 1398088 -409.7218 -409.7218 6.4662814e-07 1.9647836e-07 5.677688e-07 1.1756373e-06 -409.7218 0 Loop time of 0.806596 on 1 procs for 711 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.719457417 -409.721799522 -409.721799522 Force two-norm initial, final = 0.688387 1.13373e-09 Force max component initial, final = 0.655158 1.00756e-09 Final line search alpha, max atom move = 1 1.00756e-09 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67772 | 0.67772 | 0.67772 | 0.0 | 84.02 Neigh | 0.034828 | 0.034828 | 0.034828 | 0.0 | 4.32 Comm | 0.023262 | 0.023262 | 0.023262 | 0.0 | 2.88 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.10 Other | | 0.06983 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4225 ave 4225 max 4225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398088 -409.6811 -409.6811 178.02752 -59.723542 -0.3518229 594.15792 -409.6811 0 1398100 -409.68225 -409.68225 -16.304546 -22.879835 -26.676262 0.6424594 -409.68225 0 1398200 -409.6825 -409.6825 -17.313209 -30.632767 -6.1091679 -15.197691 -409.6825 0 1398300 -409.6825 -409.6825 0.040018338 -0.16279558 0.019317445 0.26353315 -409.6825 0 1398400 -409.6825 -409.6825 0.05580062 -0.020028897 0.016081647 0.17134911 -409.6825 0 1398500 -409.6825 -409.6825 -0.11277399 -0.091475603 -0.12269272 -0.12415365 -409.6825 0 1398600 -409.6825 -409.6825 -0.0020452859 -0.011987112 0.00031621161 0.0055350424 -409.6825 0 1398700 -409.6825 -409.6825 -5.3749569e-05 -3.8505503e-05 -8.2965603e-05 -3.9777602e-05 -409.6825 0 1398800 -409.6825 -409.6825 -2.3400466e-07 -1.9611865e-07 -3.0452512e-07 -2.013702e-07 -409.6825 0 1398900 -409.6825 -409.6825 -9.7440503e-09 2.9061894e-08 -5.44728e-08 -3.8212447e-09 -409.6825 0 1398924 -409.6825 -409.6825 -7.3510869e-10 7.2256779e-10 -1.224166e-09 -1.7037279e-09 -409.6825 0 Loop time of 0.940727 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.681102146 -409.682503348 -409.682503348 Force two-norm initial, final = 0.533982 7.53182e-12 Force max component initial, final = 0.509366 1.74007e-12 Final line search alpha, max atom move = 1 1.74007e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.799 | 0.799 | 0.799 | 0.0 | 84.93 Neigh | 0.030578 | 0.030578 | 0.030578 | 0.0 | 3.25 Comm | 0.026817 | 0.026817 | 0.026817 | 0.0 | 2.85 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.09 Other | | 0.08329 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1398924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398924 -409.65405 -409.65405 125.75671 -34.753794 -7.9583511 419.98227 -409.65405 0 1399000 -409.65474 -409.65474 -1.612558 -1.3481122 -2.298087 -1.1914749 -409.65474 0 1399100 -409.65474 -409.65474 -0.90699983 -0.34259864 -2.0253917 -0.35300911 -409.65474 0 1399200 -409.65474 -409.65474 -1.417042 -1.9338817 -2.0324964 -0.28474792 -409.65474 0 1399300 -409.65474 -409.65474 -1.1849022 0.76794002 -2.3245271 -1.9981194 -409.65474 0 1399400 -409.65474 -409.65474 0.22224494 -0.020967702 0.28387241 0.40383011 -409.65474 0 1399500 -409.65474 -409.65474 0.10974355 0.0027374264 0.11862585 0.20786739 -409.65474 0 1399600 -409.65474 -409.65474 0.021868912 0.021522195 -0.061417041 0.10550158 -409.65474 0 1399700 -409.65474 -409.65474 7.1910296e-05 0.00011320665 0.00010418894 -1.6646992e-06 -409.65474 0 1399749 -409.65474 -409.65474 -1.4728595e-06 2.3244845e-05 -2.2604252e-05 -5.0591708e-06 -409.65474 0 Loop time of 0.92776 on 1 procs for 825 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.65405133 -409.654743283 -409.654743283 Force two-norm initial, final = 0.376458 2.86383e-08 Force max component initial, final = 0.360106 1.99338e-08 Final line search alpha, max atom move = 1 1.99338e-08 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8004 | 0.8004 | 0.8004 | 0.0 | 86.27 Neigh | 0.016384 | 0.016384 | 0.016384 | 0.0 | 1.77 Comm | 0.026077 | 0.026077 | 0.026077 | 0.0 | 2.81 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.10 Other | | 0.08381 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399749 -409.63903 -409.63903 75.354929 -11.043917 -7.7954666 244.90417 -409.63903 0 1399800 -409.63925 -409.63925 -1.1063265 0.82714773 -10.525639 6.3795116 -409.63925 0 1399900 -409.63926 -409.63926 0.037507627 -0.087504191 0.27083814 -0.070811072 -409.63926 0 1400000 -409.63926 -409.63926 0.11467685 0.11598419 0.072847394 0.15519897 -409.63926 0 1400100 -409.63926 -409.63926 0.022211594 -0.0050536197 0.044924755 0.026763647 -409.63926 0 1400200 -409.63926 -409.63926 0.00055274984 0.0020203976 -0.00031811309 -4.4035018e-05 -409.63926 0 1400233 -409.63926 -409.63926 -0.00054934313 -0.00044303243 -0.00056207091 -0.00064292604 -409.63926 0 Loop time of 0.547656 on 1 procs for 484 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.639026867 -409.639256682 -409.639256682 Force two-norm initial, final = 0.218587 8.30773e-07 Force max component initial, final = 0.210014 5.51317e-07 Final line search alpha, max atom move = 1 5.51317e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46426 | 0.46426 | 0.46426 | 0.0 | 84.77 Neigh | 0.018625 | 0.018625 | 0.018625 | 0.0 | 3.40 Comm | 0.015678 | 0.015678 | 0.015678 | 0.0 | 2.86 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.10 Other | | 0.04849 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400233 -409.63698 -409.63698 26.977804 14.166856 -4.2812437 71.0478 -409.63698 0 1400300 -409.637 -409.637 1.6491966 -0.010529219 1.9271622 3.0309569 -409.637 0 1400400 -409.637 -409.637 -0.023126882 -0.052587381 -0.013941811 -0.0028514549 -409.637 0 1400500 -409.637 -409.637 -0.028188522 0.040692305 -0.12276898 -0.0024888895 -409.637 0 1400600 -409.637 -409.637 -0.0016108697 -0.00078447661 -0.002122129 -0.0019260036 -409.637 0 1400700 -409.637 -409.637 3.7127161e-05 4.9690664e-05 2.3289597e-05 3.8401222e-05 -409.637 0 1400777 -409.637 -409.637 1.8412605e-07 3.8644349e-07 8.420142e-08 8.1733245e-08 -409.637 0 Loop time of 0.589274 on 1 procs for 544 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.636979703 -409.637002062 -409.637002062 Force two-norm initial, final = 0.0646558 3.59861e-10 Force max component initial, final = 0.0609302 3.31417e-10 Final line search alpha, max atom move = 1 3.31417e-10 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51381 | 0.51381 | 0.51381 | 0.0 | 87.19 Neigh | 0.005018 | 0.005018 | 0.005018 | 0.0 | 0.85 Comm | 0.01634 | 0.01634 | 0.01634 | 0.0 | 2.77 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.10 Other | | 0.0534 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400777 -409.64792 -409.64792 -21.453737 36.743793 0.040574773 -101.14558 -409.64792 0 1400800 -409.64798 -409.64798 -0.53605014 20.215135 -5.4358612 -16.387424 -409.64798 0 1400900 -409.64799 -409.64799 -0.34523874 -1.4399112 0.91045512 -0.50626016 -409.64799 0 1401000 -409.64799 -409.64799 0.033650564 -0.35809737 -1.4287335 1.8877826 -409.64799 0 1401100 -409.64799 -409.64799 0.044803962 0.062935513 -0.023129074 0.094605447 -409.64799 0 1401193 -409.64799 -409.64799 -3.7371278e-05 -0.00054885806 -0.00060513925 0.0010418835 -409.64799 0 Loop time of 0.441588 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 = -409.647919765 -409.64798966 -409.64798966 Force two-norm initial, final = 0.0989438 2.53557e-06 Force max component initial, final = 0.0867438 8.93548e-07 Final line search alpha, max atom move = 1 8.93548e-07 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37925 | 0.37925 | 0.37925 | 0.0 | 85.88 Neigh | 0.010363 | 0.010363 | 0.010363 | 0.0 | 2.35 Comm | 0.012465 | 0.012465 | 0.012465 | 0.0 | 2.82 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.09 Other | | 0.03903 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4246 ave 4246 max 4246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401193 -409.67069 -409.67069 -74.235351 49.288704 2.9630882 -274.95785 -409.67069 0 1401200 -409.67096 -409.67096 -8.1644215 -17.707798 -7.4141756 0.62870895 -409.67096 0 1401300 -409.67105 -409.67105 4.05359 5.0348375 2.0115981 5.1143345 -409.67105 0 1401400 -409.67105 -409.67105 1.4151933 3.2743646 0.11692561 0.85428964 -409.67105 0 1401500 -409.67105 -409.67105 0.063564607 0.064605096 0.038894252 0.087194474 -409.67105 0 1401600 -409.67105 -409.67105 0.008967609 0.0094057957 0.0091780622 0.0083189691 -409.67105 0 1401616 -409.67105 -409.67105 0.0038163398 0.0099930151 3.1697362e-05 0.001424307 -409.67105 0 Loop time of 0.45424 on 1 procs for 423 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.670685341 -409.671054991 -409.671054991 Force two-norm initial, final = 0.252173 9.14198e-06 Force max component initial, final = 0.235802 8.56903e-06 Final line search alpha, max atom move = 1 8.56903e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37536 | 0.37536 | 0.37536 | 0.0 | 82.63 Neigh | 0.026377 | 0.026377 | 0.026377 | 0.0 | 5.81 Comm | 0.013432 | 0.013432 | 0.013432 | 0.0 | 2.96 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.09 Other | | 0.03854 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401616 -409.70409 -409.70409 -130.71964 60.608381 0.64751265 -453.41483 -409.70409 0 1401700 -409.70502 -409.70502 -1.6498622 -1.505598 3.5552284 -6.999217 -409.70502 0 1401800 -409.70502 -409.70502 0.45330488 0.28040619 0.19867192 0.88083653 -409.70502 0 1401900 -409.70502 -409.70502 0.3219953 0.43999749 0.48146138 0.044527036 -409.70502 0 1402000 -409.70502 -409.70502 0.01390846 0.22476502 -0.029017436 -0.1540222 -409.70502 0 1402100 -409.70502 -409.70502 0.0034338875 0.006837537 0.012542293 -0.0090781671 -409.70502 0 1402200 -409.70502 -409.70502 0.010795644 -0.002410426 0.0078190764 0.026978283 -409.70502 0 1402300 -409.70502 -409.70502 0.0058886433 0.0037687352 0.0083733868 0.0055238078 -409.70502 0 1402393 -409.70502 -409.70502 -1.6722553e-07 -1.8463502e-06 1.4696802e-06 -1.2500661e-07 -409.70502 0 Loop time of 0.838304 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 = -409.704091784 -409.705020669 -409.705020669 Force two-norm initial, final = 0.410645 4.38476e-09 Force max component initial, final = 0.388817 1.58302e-09 Final line search alpha, max atom move = 1 1.58302e-09 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71118 | 0.71118 | 0.71118 | 0.0 | 84.84 Neigh | 0.027992 | 0.027992 | 0.027992 | 0.0 | 3.34 Comm | 0.024142 | 0.024142 | 0.024142 | 0.0 | 2.88 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.10 Other | | 0.07406 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 1402393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402393 -409.74808 -409.74808 -193.44224 69.603571 -10.982709 -638.94759 -409.74808 0 1402400 -409.74935 -409.74935 -18.437912 -25.344336 -37.515415 7.5460139 -409.74935 0 1402500 -409.74985 -409.74985 2.4200615 1.6908666 1.7235707 3.8457471 -409.74985 0 1402600 -409.74986 -409.74986 0.37352445 -0.56519854 2.5203327 -0.8345608 -409.74986 0 1402700 -409.74986 -409.74986 0.83272025 0.84106812 1.2281936 0.42889903 -409.74986 0 1402800 -409.74986 -409.74986 -0.39695433 -0.41144229 -0.48953314 -0.28988757 -409.74986 0 1402900 -409.74986 -409.74986 -0.081919037 -0.01629754 -0.073565101 -0.15589447 -409.74986 0 1403000 -409.74986 -409.74986 -0.1212481 -0.11622785 -0.16283175 -0.0846847 -409.74986 0 1403100 -409.74986 -409.74986 0.0017721412 -0.09067637 -0.043090523 0.13908332 -409.74986 0 1403200 -409.74986 -409.74986 0.0016981357 0.0016235994 0.0011923238 0.0022784839 -409.74986 0 1403300 -409.74986 -409.74986 -5.819514e-07 -1.266491e-06 -7.4057078e-07 2.6120758e-07 -409.74986 0 1403400 -409.74986 -409.74986 8.3601616e-09 8.4177603e-09 3.8490951e-09 1.281363e-08 -409.74986 0 1403453 -409.74986 -409.74986 3.8325195e-09 5.6544429e-09 2.6682991e-09 3.1748165e-09 -409.74986 0 Loop time of 1.13806 on 1 procs for 1060 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.748082085 -409.749858316 -409.749858316 Force two-norm initial, final = 0.57499 6.41826e-12 Force max component initial, final = 0.547848 4.84701e-12 Final line search alpha, max atom move = 1 4.84701e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97585 | 0.97585 | 0.97585 | 0.0 | 85.75 Neigh | 0.026707 | 0.026707 | 0.026707 | 0.0 | 2.35 Comm | 0.032307 | 0.032307 | 0.032307 | 0.0 | 2.84 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 0.09 Other | | 0.1019 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403453 -409.8037 -409.8037 -256.77367 77.240487 -27.990754 -819.57073 -409.8037 0 1403500 -409.8065 -409.8065 -17.843593 -10.381883 -34.5329 -8.6159975 -409.8065 0 1403600 -409.80658 -409.80658 -2.3985439 -2.8145005 -1.9975641 -2.3835669 -409.80658 0 1403700 -409.80658 -409.80658 0.19870115 -0.070413459 0.34747985 0.31903707 -409.80658 0 1403800 -409.80658 -409.80658 0.094979242 -0.091291856 0.15507385 0.22115573 -409.80658 0 1403900 -409.80658 -409.80658 0.049898373 0.034255659 0.093071015 0.022368444 -409.80658 0 1404000 -409.80658 -409.80658 8.4569819e-05 0.00064171915 -6.5620674e-05 -0.00032238902 -409.80658 0 1404100 -409.80658 -409.80658 7.1173348e-06 -2.6375008e-05 1.5101122e-05 3.262589e-05 -409.80658 0 1404200 -409.80658 -409.80658 6.9609483e-08 -6.0885099e-07 5.6886403e-07 2.4881541e-07 -409.80658 0 1404243 -409.80658 -409.80658 1.1547789e-09 -5.5961844e-09 -6.1394509e-09 1.5199972e-08 -409.80658 0 Loop time of 0.854977 on 1 procs for 790 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.803702525 -409.806583343 -409.806583343 Force two-norm initial, final = 0.735221 2.6441e-11 Force max component initial, final = 0.702588 1.30316e-11 Final line search alpha, max atom move = 1 1.30316e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7271 | 0.7271 | 0.7271 | 0.0 | 85.04 Neigh | 0.026923 | 0.026923 | 0.026923 | 0.0 | 3.15 Comm | 0.024767 | 0.024767 | 0.024767 | 0.0 | 2.90 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.10 Other | | 0.07518 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 1404243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404243 -409.87178 -409.87178 -300.30044 100.33519 -36.839302 -964.39722 -409.87178 0 1404300 -409.87568 -409.87568 37.940639 122.42719 11.245349 -19.850622 -409.87568 0 1404400 -409.8758 -409.8758 2.1519854 7.62134 -1.0264152 -0.13896845 -409.8758 0 1404500 -409.8758 -409.8758 -0.18459412 -0.74948696 1.3732001 -1.1774955 -409.8758 0 1404600 -409.8758 -409.8758 -2.9890796 -5.045456 -2.1394734 -1.7823093 -409.8758 0 1404700 -409.8758 -409.8758 -0.2516088 -0.44021523 -0.14076481 -0.17384635 -409.8758 0 1404800 -409.8758 -409.8758 -0.0031373725 0.0042150825 -0.017149349 0.0035221486 -409.8758 0 1404900 -409.8758 -409.8758 -0.00047556044 -0.00063107884 -0.00029321385 -0.00050238864 -409.8758 0 1405000 -409.8758 -409.8758 1.6108252e-06 -2.3620451e-05 -9.1755196e-06 3.7628446e-05 -409.8758 0 1405096 -409.8758 -409.8758 3.3738397e-08 4.9763833e-08 3.0865567e-08 2.0585791e-08 -409.8758 0 Loop time of 0.975859 on 1 procs for 853 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.871781432 -409.875802162 -409.875802162 Force two-norm initial, final = 0.865718 5.3488e-11 Force max component initial, final = 0.826537 4.26322e-11 Final line search alpha, max atom move = 1 4.26322e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81707 | 0.81707 | 0.81707 | 0.0 | 83.73 Neigh | 0.041754 | 0.041754 | 0.041754 | 0.0 | 4.28 Comm | 0.028753 | 0.028753 | 0.028753 | 0.0 | 2.95 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.10 Other | | 0.08716 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1405096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405096 -409.95131 -409.95131 -315.62828 136.47347 -31.9141 -1051.4442 -409.95131 0 1405100 -409.95365 -409.95365 -1101.1628 -1835.6461 -883.68309 -584.15923 -409.95365 0 1405200 -409.95622 -409.95622 -0.21023385 4.0715168 5.8544456 -10.556664 -409.95622 0 1405300 -409.95623 -409.95623 -0.90165321 -0.55998722 -0.54787104 -1.5971014 -409.95623 0 1405400 -409.95623 -409.95623 -0.22328488 -0.19372994 -0.46527831 -0.010846403 -409.95623 0 1405500 -409.95623 -409.95623 -0.0024394772 -0.0052395289 -0.0073976679 0.0053187652 -409.95623 0 1405600 -409.95623 -409.95623 -0.00019315478 -0.0006922441 0.00092135179 -0.00080857203 -409.95623 0 1405700 -409.95623 -409.95623 -4.9291138e-07 -4.8471221e-07 -5.6680495e-07 -4.27217e-07 -409.95623 0 1405800 -409.95623 -409.95623 1.4924692e-08 2.0903674e-07 -9.9548742e-09 -1.5430779e-07 -409.95623 0 1405873 -409.95623 -409.95623 -1.3684229e-08 -2.0349234e-08 -1.4814373e-08 -5.8890802e-09 -409.95623 0 Loop time of 0.866561 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 = -409.951306542 -409.956227615 -409.956227615 Force two-norm initial, final = 0.947458 2.2239e-11 Force max component initial, final = 0.900882 1.7427e-11 Final line search alpha, max atom move = 1 1.7427e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7262 | 0.7262 | 0.7262 | 0.0 | 83.80 Neigh | 0.036846 | 0.036846 | 0.036846 | 0.0 | 4.25 Comm | 0.025702 | 0.025702 | 0.025702 | 0.0 | 2.97 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.09 Other | | 0.07684 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405873 -410.03905 -410.03905 -313.228 163.06727 -20.992986 -1081.7583 -410.03905 0 1405900 -410.04417 -410.04417 160.56626 94.225305 147.04895 240.42452 -410.04417 0 1406000 -410.04449 -410.04449 1.877608 2.0261447 2.088099 1.5185803 -410.04449 0 1406100 -410.04449 -410.04449 1.8253308 3.0724712 0.861505 1.5420161 -410.04449 0 1406200 -410.04449 -410.04449 0.35458689 0.021257237 0.68043124 0.36207219 -410.04449 0 1406300 -410.04449 -410.04449 -0.0060932906 0.0057706222 -0.075723706 0.051673212 -410.04449 0 1406400 -410.04449 -410.04449 0.02163833 0.092106397 0.053746458 -0.080937865 -410.04449 0 1406500 -410.04449 -410.04449 0.031591725 0.01991356 0.025710815 0.0491508 -410.04449 0 1406600 -410.04449 -410.04449 -0.0022657204 -0.007269712 -0.002118519 0.0025910696 -410.04449 0 1406662 -410.04449 -410.04449 -5.6303253e-07 -3.4672354e-07 -1.4125482e-06 7.0174167e-08 -410.04449 0 Loop time of 0.86372 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 = linesearch alpha is zero Energy initial, next-to-last, final = -410.039050389 -410.044493893 -410.044493893 Force two-norm initial, final = 0.979415 6.30995e-09 Force max component initial, final = 0.926581 1.21567e-09 Final line search alpha, max atom move = 0.5 6.07836e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72674 | 0.72674 | 0.72674 | 0.0 | 84.14 Neigh | 0.034768 | 0.034768 | 0.034768 | 0.0 | 4.03 Comm | 0.025086 | 0.025086 | 0.025086 | 0.0 | 2.90 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.09 Other | | 0.07617 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 1406662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406662 -410.13027 -410.13027 -309.19116 153.92037 -15.266216 -1066.2276 -410.13027 0 1406700 -410.1356 -410.1356 -4.2542208 -1.7874292 1.1426201 -12.117853 -410.1356 0 1406800 -410.13582 -410.13582 -0.28789603 -0.034847901 -0.51836628 -0.3104739 -410.13582 0 1406900 -410.13583 -410.13583 0.27637772 0.30464281 0.24345856 0.28103178 -410.13583 0 1407000 -410.13583 -410.13583 -0.0011883869 0.00069629623 -0.0060626462 0.0018011892 -410.13583 0 1407034 -410.13583 -410.13583 -0.0020827771 -0.0018871373 -0.0057147211 0.0013535271 -410.13583 0 Loop time of 0.425463 on 1 procs for 372 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.130274721 -410.135825131 -410.135825131 Force two-norm initial, final = 0.966947 7.94964e-06 Force max component initial, final = 0.913017 4.89232e-06 Final line search alpha, max atom move = 1 4.89232e-06 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3497 | 0.3497 | 0.3497 | 0.0 | 82.19 Neigh | 0.025587 | 0.025587 | 0.025587 | 0.0 | 6.01 Comm | 0.012691 | 0.012691 | 0.012691 | 0.0 | 2.98 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.02 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.10 Other | | 0.03699 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1407034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407034 -410.21937 -410.21937 -306.36678 104.58369 -16.422765 -1007.2613 -410.21937 0 1407100 -410.22443 -410.22443 -6.7784028 -18.240676 0.72680308 -2.8213356 -410.22443 0 1407200 -410.2245 -410.2245 7.8533217 11.168404 1.8868549 10.504706 -410.2245 0 1407300 -410.22452 -410.22452 4.0284828 3.4813443 -1.8105681 10.414672 -410.22452 0 1407400 -410.22453 -410.22453 -0.63621533 1.2951162 -0.37305826 -2.8307039 -410.22453 0 1407500 -410.22453 -410.22453 2.7733881 3.0382639 2.768902 2.5129984 -410.22453 0 1407535 -410.22453 -410.22453 0.013331526 -0.019047148 0.050932499 0.008109226 -410.22453 0 Loop time of 0.617983 on 1 procs for 501 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.219373496 -410.224533883 -410.224533883 Force two-norm initial, final = 0.911252 0.000112494 Force max component initial, final = 0.862289 4.35911e-05 Final line search alpha, max atom move = 1 4.35911e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48953 | 0.48953 | 0.48953 | 0.0 | 79.21 Neigh | 0.05512 | 0.05512 | 0.05512 | 0.0 | 8.92 Comm | 0.019887 | 0.019887 | 0.019887 | 0.0 | 3.22 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.11 Other | | 0.05269 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1407535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407535 -410.2999 -410.2999 -290.26224 33.420051 -12.281033 -891.92573 -410.2999 0 1407600 -410.30398 -410.30398 -50.815114 -34.091896 -78.714251 -39.639196 -410.30398 0 1407700 -410.30405 -410.30405 -1.5344195 -3.5342034 1.2614212 -2.3304762 -410.30405 0 1407800 -410.30405 -410.30405 -1.2139566 0.060815256 -1.9031467 -1.7995383 -410.30405 0 1407900 -410.30405 -410.30405 -0.4296767 -1.1339026 0.15095985 -0.30608737 -410.30405 0 1408000 -410.30405 -410.30405 -0.24816945 -0.12693267 -0.24349373 -0.37408196 -410.30405 0 1408100 -410.30405 -410.30405 -0.0016752647 -0.0043411449 -0.0018986687 0.0012140195 -410.30405 0 1408200 -410.30405 -410.30405 -0.00043635296 -0.0013480534 0.0029742609 -0.0029352664 -410.30405 0 1408300 -410.30405 -410.30405 2.9465775e-07 2.0906945e-07 1.8738957e-07 4.8751422e-07 -410.30405 0 1408400 -410.30405 -410.30405 2.6597632e-08 6.9665207e-08 1.3789607e-08 -3.6619166e-09 -410.30405 0 1408407 -410.30405 -410.30405 9.966603e-09 1.4445316e-08 7.0515538e-09 8.4029394e-09 -410.30405 0 Loop time of 0.973077 on 1 procs for 872 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.299902987 -410.304053597 -410.304053597 Force two-norm initial, final = 0.804475 1.65959e-11 Force max component initial, final = 0.763353 1.23577e-11 Final line search alpha, max atom move = 1 1.23577e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82223 | 0.82223 | 0.82223 | 0.0 | 84.50 Neigh | 0.03368 | 0.03368 | 0.03368 | 0.0 | 3.46 Comm | 0.028371 | 0.028371 | 0.028371 | 0.0 | 2.92 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.10 Other | | 0.08769 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1408407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408407 -410.36458 -410.36458 -245.17067 -41.93277 9.324834 -702.90409 -410.36458 0 1408500 -410.36716 -410.36716 47.592286 20.129598 70.741504 51.905757 -410.36716 0 1408600 -410.3672 -410.3672 1.38987 3.3568175 -0.1755946 0.98838719 -410.3672 0 1408700 -410.3672 -410.3672 -1.2438365 -1.8902251 -1.5032361 -0.33804844 -410.3672 0 1408800 -410.3672 -410.3672 -0.16183034 0.84943915 -0.59760391 -0.73732628 -410.3672 0 1408900 -410.3672 -410.3672 0.00028746513 -0.0014380342 0.0010092636 0.001291166 -410.3672 0 1409000 -410.3672 -410.3672 9.8831446e-07 2.5355232e-06 1.0229566e-05 -9.8001456e-06 -410.3672 0 1409100 -410.3672 -410.3672 -7.0939343e-07 -4.1416883e-07 -1.2656853e-06 -4.4832616e-07 -410.3672 0 1409200 -410.3672 -410.3672 7.1437524e-09 3.8164767e-08 2.7894691e-08 -4.4628201e-08 -410.3672 0 1409268 -410.3672 -410.3672 2.503529e-08 3.8353929e-08 4.0269883e-08 -3.5179408e-09 -410.3672 0 Loop time of 0.951033 on 1 procs for 861 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.364579394 -410.367202625 -410.367202625 Force two-norm initial, final = 0.635195 4.80412e-11 Force max component initial, final = 0.601433 3.44485e-11 Final line search alpha, max atom move = 1 3.44485e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79482 | 0.79482 | 0.79482 | 0.0 | 83.57 Neigh | 0.043889 | 0.043889 | 0.043889 | 0.0 | 4.61 Comm | 0.028199 | 0.028199 | 0.028199 | 0.0 | 2.97 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.09 Other | | 0.08304 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1409268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409268 -410.40651 -410.40651 -167.79738 -114.39633 50.431949 -439.42775 -410.40651 0 1409300 -410.4075 -410.4075 -6.5724031 6.8043887 -25.389382 -1.1322162 -410.4075 0 1409400 -410.40757 -410.40757 4.8890639 1.2031817 9.3344896 4.1295205 -410.40757 0 1409500 -410.40757 -410.40757 2.140259 -0.35159247 4.1545537 2.6178157 -410.40757 0 1409600 -410.40757 -410.40757 0.14308099 0.10567935 0.068200321 0.25536329 -410.40757 0 1409700 -410.40757 -410.40757 0.014469083 0.011541339 0.014992836 0.016873074 -410.40757 0 1409800 -410.40757 -410.40757 0.00013027256 0.00054755097 -0.00050018912 0.00034345582 -410.40757 0 1409900 -410.40757 -410.40757 -3.2100099e-07 -2.5679774e-06 5.2743191e-07 1.0775426e-06 -410.40757 0 1410000 -410.40757 -410.40757 -5.7018795e-07 -5.585845e-07 -6.4190049e-07 -5.1007885e-07 -410.40757 0 1410056 -410.40757 -410.40757 5.8146175e-10 -3.768952e-09 9.7590595e-12 5.5035782e-09 -410.40757 0 Loop time of 0.867826 on 1 procs for 788 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.406509659 -410.407570434 -410.407570434 Force two-norm initial, final = 0.41156 1.29616e-11 Force max component initial, final = 0.375918 4.70851e-12 Final line search alpha, max atom move = 1 4.70851e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73803 | 0.73803 | 0.73803 | 0.0 | 85.04 Neigh | 0.026284 | 0.026284 | 0.026284 | 0.0 | 3.03 Comm | 0.024982 | 0.024982 | 0.024982 | 0.0 | 2.88 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.10 Other | | 0.0775 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410056 -410.42152 -410.42152 -70.075927 -180.4823 102.94013 -132.6856 -410.42152 0 1410100 -410.42166 -410.42166 2.3152255 4.8400747 0.66815252 1.4374491 -410.42166 0 1410200 -410.42166 -410.42166 2.0796151 3.5897995 -0.16528466 2.8143305 -410.42166 0 1410300 -410.42166 -410.42166 0.9017108 1.4475269 0.90551199 0.35209353 -410.42166 0 1410400 -410.42167 -410.42167 0.53554073 -0.22014468 0.99883503 0.82793184 -410.42167 0 1410500 -410.42167 -410.42167 -0.0094215223 0.034944294 -0.18457734 0.12136848 -410.42167 0 1410600 -410.42167 -410.42167 0.005518089 0.0033492291 0.0068586991 0.0063463387 -410.42167 0 1410700 -410.42167 -410.42167 0.00011915829 0.00035097925 8.2948943e-05 -7.6453329e-05 -410.42167 0 1410800 -410.42167 -410.42167 -2.5460084e-08 1.0098185e-07 1.7336976e-07 -3.5073186e-07 -410.42167 0 1410895 -410.42167 -410.42167 -4.8633327e-10 1.4783364e-09 4.2566354e-09 -7.1939717e-09 -410.42167 0 Loop time of 0.909393 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 = -410.421515427 -410.421665308 -410.421665308 Force two-norm initial, final = 0.216144 8.55875e-12 Force max component initial, final = 0.154377 6.15343e-12 Final line search alpha, max atom move = 1 6.15343e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79332 | 0.79332 | 0.79332 | 0.0 | 87.24 Neigh | 0.0056999 | 0.0056999 | 0.0056999 | 0.0 | 0.63 Comm | 0.025828 | 0.025828 | 0.025828 | 0.0 | 2.84 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.10 Other | | 0.08349 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 1410895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410895 -410.41007 -410.41007 25.40392 -237.62892 153.51838 160.32229 -410.41007 0 1410900 -410.41021 -410.41021 -28.849663 -58.734905 -81.680601 53.866518 -410.41021 0 1411000 -410.41026 -410.41026 -1.0151674 -0.38439251 -0.77775984 -1.8833498 -410.41026 0 1411100 -410.41026 -410.41026 -0.40479388 -0.23215164 -0.29548064 -0.68674935 -410.41026 0 1411200 -410.41026 -410.41026 0.18409572 0.214473 0.19500909 0.14280507 -410.41026 0 1411300 -410.41026 -410.41026 -0.031138948 -0.052958723 -0.026218068 -0.014240054 -410.41026 0 1411400 -410.41026 -410.41026 -3.5904107e-05 -3.0358044e-05 -2.9324851e-05 -4.8029425e-05 -410.41026 0 1411433 -410.41026 -410.41026 2.3110587e-06 -3.2320043e-05 3.0810495e-05 8.4427247e-06 -410.41026 0 Loop time of 0.545961 on 1 procs for 538 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.410073265 -410.410255839 -410.410255839 Force two-norm initial, final = 0.282586 3.94324e-08 Force max component initial, final = 0.203247 2.765e-08 Final line search alpha, max atom move = 1 2.765e-08 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46896 | 0.46896 | 0.46896 | 0.0 | 85.90 Neigh | 0.012461 | 0.012461 | 0.012461 | 0.0 | 2.28 Comm | 0.015559 | 0.015559 | 0.015559 | 0.0 | 2.85 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.09 Other | | 0.04835 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411433 -410.37698 -410.37698 98.96641 -283.13561 190.65255 389.38229 -410.37698 0 1411500 -410.3778 -410.3778 31.55245 51.721079 20.044024 22.892247 -410.3778 0 1411600 -410.37781 -410.37781 -0.79079813 -1.4078621 -0.16891263 -0.79561961 -410.37781 0 1411700 -410.37781 -410.37781 -0.046610416 -0.047182041 -0.021619812 -0.071029396 -410.37781 0 1411800 -410.37781 -410.37781 -0.009008172 -0.033307043 -0.014081613 0.02036414 -410.37781 0 1411900 -410.37781 -410.37781 0.0033491506 0.0044802449 0.0023149335 0.0032522736 -410.37781 0 1412000 -410.37781 -410.37781 -0.00019906741 -8.6959683e-05 -0.00028043558 -0.00022980696 -410.37781 0 1412009 -410.37781 -410.37781 -0.0001913502 -0.00037378002 -0.00026268909 6.2418515e-05 -410.37781 0 Loop time of 0.644468 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 = -410.376981342 -410.37780513 -410.37780513 Force two-norm initial, final = 0.457883 3.95003e-07 Force max component initial, final = 0.33305 3.19814e-07 Final line search alpha, max atom move = 1 3.19814e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5422 | 0.5422 | 0.5422 | 0.0 | 84.13 Neigh | 0.025179 | 0.025179 | 0.025179 | 0.0 | 3.91 Comm | 0.019405 | 0.019405 | 0.019405 | 0.0 | 3.01 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.09 Other | | 0.05699 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19746 ave 19746 max 19746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19746 Ave neighs/atom = 170.224 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 : 1412009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412009 -410.32917 -410.32917 145.41393 -310.79624 208.63951 538.39852 -410.32917 0 1412100 -410.33069 -410.33069 1.7962648 6.4495747 1.5920962 -2.6528766 -410.33069 0 1412200 -410.33069 -410.33069 -0.62159949 -0.81956455 -0.55473315 -0.49050078 -410.33069 0 1412300 -410.33069 -410.33069 -0.042495715 -0.085501536 0.037718769 -0.079704377 -410.33069 0 1412400 -410.33069 -410.33069 -0.060281705 -0.1058291 -0.0080036886 -0.067012329 -410.33069 0 1412500 -410.33069 -410.33069 -2.7967937e-06 -3.0388193e-05 -2.6985493e-05 4.8983305e-05 -410.33069 0 1412600 -410.33069 -410.33069 -1.0671638e-07 3.8874074e-07 -4.0979753e-07 -2.9909235e-07 -410.33069 0 1412669 -410.33069 -410.33069 6.3920811e-09 2.374446e-08 -1.8168411e-08 1.3600194e-08 -410.33069 0 Loop time of 0.728601 on 1 procs for 660 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.329172471 -410.330694761 -410.330694761 Force two-norm initial, final = 0.584059 2.83148e-11 Force max component initial, final = 0.460541 2.03188e-11 Final line search alpha, max atom move = 1 2.03188e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6211 | 0.6211 | 0.6211 | 0.0 | 85.25 Neigh | 0.020048 | 0.020048 | 0.020048 | 0.0 | 2.75 Comm | 0.020891 | 0.020891 | 0.020891 | 0.0 | 2.87 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.09 Other | | 0.06575 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 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 : 1412669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412669 -410.37811 -410.37811 -153.28879 -21.520702 62.914212 -501.25987 -410.37811 0 1412700 -410.37941 -410.37941 -4.127481 -1.1899145 -7.1554879 -4.0370406 -410.37941 0 1412800 -410.37947 -410.37947 0.64998965 3.5711177 -1.3643441 -0.25680459 -410.37947 0 1412900 -410.37947 -410.37947 0.16183747 0.4494189 -0.23337719 0.26947069 -410.37947 0 1413000 -410.37947 -410.37947 0.04138138 0.0303372 0.055708778 0.038098164 -410.37947 0 1413100 -410.37947 -410.37947 0.0029537732 0.0095811454 0.00385192 -0.0045717457 -410.37947 0 1413200 -410.37947 -410.37947 0.00020834256 0.0002107839 0.00015187496 0.00026236881 -410.37947 0 1413300 -410.37947 -410.37947 -4.1978494e-09 9.3737113e-09 -2.6324592e-08 4.3573322e-09 -410.37947 0 1413397 -410.37947 -410.37947 1.5345271e-08 1.4402408e-08 1.3748602e-08 1.7884804e-08 -410.37947 0 Loop time of 0.806123 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 = -410.378106872 -410.379471396 -410.379471396 Force two-norm initial, final = 0.458108 2.39704e-11 Force max component initial, final = 0.428818 1.5302e-11 Final line search alpha, max atom move = 1 1.5302e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68891 | 0.68891 | 0.68891 | 0.0 | 85.46 Neigh | 0.020289 | 0.020289 | 0.020289 | 0.0 | 2.52 Comm | 0.023184 | 0.023184 | 0.023184 | 0.0 | 2.88 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.10 Other | | 0.0728 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19738 ave 19738 max 19738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19738 Ave neighs/atom = 170.155 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 : 1413397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413397 -410.3277 -410.3277 157.69472 -326.49012 243.81099 555.76328 -410.3277 0 1413400 -410.32798 -410.32798 116.62302 100.52562 -235.55905 484.90247 -410.32798 0 1413500 -410.32931 -410.32931 17.228832 4.810421 22.567164 24.308912 -410.32931 0 1413600 -410.32931 -410.32931 -0.1794319 -0.082931229 -0.49842862 0.043064142 -410.32931 0 1413700 -410.32931 -410.32931 -0.14989512 -0.18068739 0.064362517 -0.33336048 -410.32931 0 1413800 -410.32931 -410.32931 0.060277797 0.16412773 0.0016839675 0.015021694 -410.32931 0 1413900 -410.32931 -410.32931 0.0054404772 -0.0021989636 0.0064252196 0.012095176 -410.32931 0 1414000 -410.32931 -410.32931 3.2757906e-06 0.00010030567 0.00024067545 -0.00033115376 -410.32931 0 1414068 -410.32931 -410.32931 -5.1960639e-08 -8.1043908e-07 5.2037264e-08 6.025199e-07 -410.32931 0 Loop time of 0.711483 on 1 procs for 671 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.327695235 -410.329313413 -410.329313413 Force two-norm initial, final = 0.613141 4.94074e-09 Force max component initial, final = 0.47539 1.27626e-09 Final line search alpha, max atom move = 1 1.27626e-09 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60014 | 0.60014 | 0.60014 | 0.0 | 84.35 Neigh | 0.028065 | 0.028065 | 0.028065 | 0.0 | 3.94 Comm | 0.020635 | 0.020635 | 0.020635 | 0.0 | 2.90 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.09 Other | | 0.06185 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19738 ave 19738 max 19738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19738 Ave neighs/atom = 170.155 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414068 -410.2741 -410.2741 178.9585 -288.51443 226.87586 598.51406 -410.2741 0 1414100 -410.27582 -410.27582 35.19383 25.31313 49.08485 31.18351 -410.27582 0 1414200 -410.27589 -410.27589 -1.1933188 0.33055368 -2.482996 -1.4275141 -410.27589 0 1414300 -410.27589 -410.27589 -0.79146555 -1.8543877 -0.79871013 0.27870114 -410.27589 0 1414400 -410.27589 -410.27589 -0.15814632 -0.0056395908 -0.17263971 -0.29615966 -410.27589 0 1414500 -410.27589 -410.27589 -0.0019532577 -0.00013684831 0.00089865489 -0.0066215796 -410.27589 0 1414600 -410.27589 -410.27589 -0.0015149633 -0.0017800407 -0.0015338478 -0.0012310014 -410.27589 0 1414700 -410.27589 -410.27589 -3.6491013e-07 -1.6858999e-08 -1.156114e-06 7.824261e-08 -410.27589 0 1414800 -410.27589 -410.27589 4.6313605e-07 1.6882055e-07 -7.1246997e-08 1.2918346e-06 -410.27589 0 1414900 -410.27589 -410.27589 7.8117643e-10 2.6591817e-09 8.2889073e-10 -1.1445432e-09 -410.27589 0 1414912 -410.27589 -410.27589 -2.9589668e-09 -2.3894567e-09 -5.8288281e-09 -6.5861555e-10 -410.27589 0 Loop time of 0.910697 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 = -410.274104679 -410.275888193 -410.275888193 Force two-norm initial, final = 0.626466 5.55289e-12 Force max component initial, final = 0.512015 4.98648e-12 Final line search alpha, max atom move = 1 4.98648e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78244 | 0.78244 | 0.78244 | 0.0 | 85.92 Neigh | 0.020066 | 0.020066 | 0.020066 | 0.0 | 2.20 Comm | 0.02571 | 0.02571 | 0.02571 | 0.0 | 2.82 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.10 Other | | 0.08137 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414912 -410.22312 -410.22312 197.19615 -205.35249 199.92939 597.01154 -410.22312 0 1415000 -410.22479 -410.22479 2.993147 5.5191536 4.5835867 -1.1232993 -410.22479 0 1415100 -410.22479 -410.22479 1.2933282 1.4682516 -0.40933673 2.8210698 -410.22479 0 1415200 -410.22479 -410.22479 0.86806328 1.0532213 0.077996409 1.4729721 -410.22479 0 1415300 -410.22479 -410.22479 0.0012409967 0.028066719 -0.026886633 0.0025429041 -410.22479 0 1415400 -410.22479 -410.22479 -0.00013180735 0.00016312886 -0.00022333348 -0.00033521741 -410.22479 0 1415500 -410.22479 -410.22479 -9.2157755e-05 -0.00011541237 -8.7864452e-05 -7.3196448e-05 -410.22479 0 1415580 -410.22479 -410.22479 -5.1045947e-07 9.692592e-06 -7.7302328e-06 -3.4937376e-06 -410.22479 0 Loop time of 0.734321 on 1 procs for 668 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.223120566 -410.224787789 -410.224787789 Force two-norm initial, final = 0.591971 1.11296e-08 Force max component initial, final = 0.510796 8.29558e-09 Final line search alpha, max atom move = 1 8.29558e-09 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62225 | 0.62225 | 0.62225 | 0.0 | 84.74 Neigh | 0.02524 | 0.02524 | 0.02524 | 0.0 | 3.44 Comm | 0.021208 | 0.021208 | 0.021208 | 0.0 | 2.89 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.09 Other | | 0.06482 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 1415580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415580 -410.17895 -410.17895 207.22615 -97.643599 166.82112 552.50093 -410.17895 0 1415600 -410.18016 -410.18016 -33.37545 -2.5737358 -44.768869 -52.783744 -410.18016 0 1415700 -410.18029 -410.18029 -2.7926179 -1.9651044 -2.9672102 -3.445539 -410.18029 0 1415800 -410.18029 -410.18029 1.5889823 1.9966383 1.3081565 1.462152 -410.18029 0 1415900 -410.18029 -410.18029 0.10424517 0.19203067 0.6639438 -0.54323897 -410.18029 0 1416000 -410.18029 -410.18029 0.0099515136 0.01949269 0.018866759 -0.0085049082 -410.18029 0 1416100 -410.18029 -410.18029 0.065602112 0.16012736 0.069562829 -0.032883847 -410.18029 0 1416200 -410.18029 -410.18029 0.020091086 0.0068116524 0.031697039 0.021764567 -410.18029 0 1416300 -410.18029 -410.18029 0.014948458 0.015562393 0.013911892 0.015371088 -410.18029 0 1416400 -410.18029 -410.18029 4.5411683e-07 3.9958054e-07 4.9021814e-07 4.7255181e-07 -410.18029 0 1416500 -410.18029 -410.18029 -1.1266654e-08 -1.2713235e-08 -1.027641e-08 -1.0810317e-08 -410.18029 0 1416528 -410.18029 -410.18029 -2.9955827e-09 -3.0532711e-09 -2.6665703e-09 -3.2669068e-09 -410.18029 0 Loop time of 1.05093 on 1 procs for 948 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.178951034 -410.180293627 -410.180293627 Force two-norm initial, final = 0.523469 4.82209e-12 Force max component initial, final = 0.472783 2.79536e-12 Final line search alpha, max atom move = 1 2.79536e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90337 | 0.90337 | 0.90337 | 0.0 | 85.96 Neigh | 0.021506 | 0.021506 | 0.021506 | 0.0 | 2.05 Comm | 0.029759 | 0.029759 | 0.029759 | 0.0 | 2.83 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.10 Other | | 0.09505 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 1416528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416528 -410.14441 -410.14441 198.53473 -0.52069878 129.72621 466.39868 -410.14441 0 1416600 -410.1453 -410.1453 -4.8270503 -11.537053 -5.8216373 2.8775393 -410.1453 0 1416700 -410.14531 -410.14531 0.17964642 -0.27075696 0.097554913 0.71214131 -410.14531 0 1416800 -410.14531 -410.14531 0.20274231 0.13022495 0.40026845 0.077733537 -410.14531 0 1416900 -410.14531 -410.14531 -0.011642298 -0.033699248 0.042920053 -0.044147698 -410.14531 0 1417000 -410.14531 -410.14531 -0.00021589233 -0.00015287797 3.6970848e-05 -0.00053176986 -410.14531 0 1417100 -410.14531 -410.14531 9.2113956e-07 5.8827249e-06 -3.5423505e-07 -2.7650712e-06 -410.14531 0 1417200 -410.14531 -410.14531 7.2870891e-08 4.8635294e-08 2.8772965e-08 1.4120441e-07 -410.14531 0 1417277 -410.14531 -410.14531 5.2766405e-09 1.2569517e-09 4.5818018e-09 9.9911681e-09 -410.14531 0 Loop time of 0.853761 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 = -410.144406922 -410.14531025 -410.14531025 Force two-norm initial, final = 0.432058 1.23404e-11 Force max component initial, final = 0.399167 8.55071e-12 Final line search alpha, max atom move = 1 8.55071e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72304 | 0.72304 | 0.72304 | 0.0 | 84.69 Neigh | 0.029301 | 0.029301 | 0.029301 | 0.0 | 3.43 Comm | 0.024399 | 0.024399 | 0.024399 | 0.0 | 2.86 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.09 Other | | 0.07606 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 1417277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417277 -410.12107 -410.12107 159.67274 46.919524 87.864046 344.23466 -410.12107 0 1417300 -410.12147 -410.12147 2.4574738 0.17219444 -40.451087 47.651315 -410.12147 0 1417400 -410.12152 -410.12152 1.1438852 3.3498344 -1.1521186 1.2339399 -410.12152 0 1417500 -410.12152 -410.12152 0.79223564 1.0879104 1.3892563 -0.10045971 -410.12152 0 1417600 -410.12152 -410.12152 1.2430876 1.7781813 1.5295065 0.42157505 -410.12152 0 1417700 -410.12152 -410.12152 -1.2161022 -0.87371926 -1.7518641 -1.0227233 -410.12152 0 1417800 -410.12152 -410.12152 -0.0094078632 -0.022387263 -0.0072508151 0.0014144883 -410.12152 0 1417900 -410.12152 -410.12152 -0.00077191072 -0.001060568 -0.0007402103 -0.00051495389 -410.12152 0 1418000 -410.12152 -410.12152 -5.6433085e-05 -3.8360972e-05 -3.0177704e-05 -0.00010076058 -410.12152 0 1418100 -410.12152 -410.12152 -6.8272009e-09 -5.5022406e-09 -6.6245944e-09 -8.3547675e-09 -410.12152 0 1418175 -410.12152 -410.12152 7.5061437e-09 1.2665827e-08 -2.2045696e-09 1.2057173e-08 -410.12152 0 Loop time of 0.979313 on 1 procs for 898 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.12106709 -410.121523218 -410.121523218 Force two-norm initial, final = 0.318129 1.70874e-11 Force max component initial, final = 0.294658 1.08429e-11 Final line search alpha, max atom move = 1 1.08429e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84391 | 0.84391 | 0.84391 | 0.0 | 86.17 Neigh | 0.017606 | 0.017606 | 0.017606 | 0.0 | 1.80 Comm | 0.027752 | 0.027752 | 0.027752 | 0.0 | 2.83 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.09 Other | | 0.08896 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4246 ave 4246 max 4246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 1418175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418175 -410.10956 -410.10956 94.337019 41.766533 41.718191 199.52633 -410.10956 0 1418200 -410.10968 -410.10968 -11.946552 -15.921693 -9.5853885 -10.332573 -410.10968 0 1418300 -410.10969 -410.10969 1.0812072 1.3872203 0.77087938 1.0855218 -410.10969 0 1418400 -410.10969 -410.10969 0.29517389 0.27610483 0.66355697 -0.054140123 -410.10969 0 1418500 -410.10969 -410.10969 0.032136275 0.013616508 0.048290996 0.034501321 -410.10969 0 1418600 -410.10969 -410.10969 0.0012897331 0.0015410316 0.0010647229 0.001263445 -410.10969 0 1418700 -410.10969 -410.10969 1.0173823e-07 -4.2541738e-06 -2.8100504e-05 3.2659893e-05 -410.10969 0 1418800 -410.10969 -410.10969 3.6011029e-07 6.6004209e-07 1.8694914e-07 2.3333966e-07 -410.10969 0 1418849 -410.10969 -410.10969 -1.915404e-08 -7.4571637e-09 -1.3836144e-08 -3.6168813e-08 -410.10969 0 Loop time of 0.706452 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 = -410.109563001 -410.109691519 -410.109691519 Force two-norm initial, final = 0.182845 3.71183e-11 Force max component initial, final = 0.170811 3.09634e-11 Final line search alpha, max atom move = 1 3.09634e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60646 | 0.60646 | 0.60646 | 0.0 | 85.85 Neigh | 0.016155 | 0.016155 | 0.016155 | 0.0 | 2.29 Comm | 0.020023 | 0.020023 | 0.020023 | 0.0 | 2.83 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.03 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.10 Other | | 0.06296 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 1418849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418849 -410.1099 -410.1099 18.387213 13.640969 -5.1479563 46.668627 -410.1099 0 1418900 -410.10991 -410.10991 -0.024478362 -0.4130659 -0.13601516 0.47564598 -410.10991 0 1419000 -410.10991 -410.10991 0.21179857 0.14550891 0.33061996 0.15926683 -410.10991 0 1419100 -410.10991 -410.10991 0.030764644 0.015216059 0.054179253 0.022898621 -410.10991 0 1419200 -410.10991 -410.10991 0.0029236436 0.0045322994 0.0034978127 0.00074081871 -410.10991 0 1419300 -410.10991 -410.10991 -1.0374101e-06 -9.3532043e-06 2.4982534e-05 -1.874156e-05 -410.10991 0 1419400 -410.10991 -410.10991 -2.1840209e-07 -2.1343032e-07 -2.2372504e-07 -2.1805091e-07 -410.10991 0 1419445 -410.10991 -410.10991 9.0130224e-09 7.9682939e-09 8.1737889e-09 1.0896984e-08 -410.10991 0 Loop time of 0.612054 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 = -410.109896772 -410.109911214 -410.109911214 Force two-norm initial, final = 0.0448205 1.49067e-11 Force max component initial, final = 0.0399551 9.3293e-12 Final line search alpha, max atom move = 1 9.3293e-12 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53541 | 0.53541 | 0.53541 | 0.0 | 87.48 Neigh | 0.0045319 | 0.0045319 | 0.0045319 | 0.0 | 0.74 Comm | 0.016876 | 0.016876 | 0.016876 | 0.0 | 2.76 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.10 Other | | 0.05452 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419445 -410.12171 -410.12171 -56.075332 -12.326988 -49.457597 -106.44141 -410.12171 0 1419500 -410.12185 -410.12185 1.6928505 -1.0277334 5.8699528 0.2363322 -410.12185 0 1419600 -410.12185 -410.12185 -0.34325851 0.5003608 -0.74112455 -0.78901177 -410.12185 0 1419700 -410.12185 -410.12185 0.33117839 -0.1881463 0.34630007 0.83538139 -410.12185 0 1419800 -410.12185 -410.12185 0.04580394 0.05039606 0.032576198 0.054439562 -410.12185 0 1419851 -410.12185 -410.12185 0.0029483245 -0.044421272 0.058380246 -0.0051139997 -410.12185 0 Loop time of 0.4508 on 1 procs for 406 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.121713626 -410.121851074 -410.121851074 Force two-norm initial, final = 0.114435 6.66546e-05 Force max component initial, final = 0.0911304 4.99806e-05 Final line search alpha, max atom move = 1 4.99806e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39134 | 0.39134 | 0.39134 | 0.0 | 86.81 Neigh | 0.0056026 | 0.0056026 | 0.0056026 | 0.0 | 1.24 Comm | 0.012631 | 0.012631 | 0.012631 | 0.0 | 2.80 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.10 Other | | 0.04071 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419851 -410.14436 -410.14436 -115.26387 -5.4058129 -88.735601 -251.65019 -410.14436 0 1419900 -410.14481 -410.14481 -6.1505528 0.91615051 -2.3607374 -17.007072 -410.14481 0 1420000 -410.14482 -410.14482 -1.1297586 -1.483828 -0.52795111 -1.3774967 -410.14482 0 1420100 -410.14482 -410.14482 -0.63039569 -0.19947058 -0.53670433 -1.1550122 -410.14482 0 1420200 -410.14482 -410.14482 -0.03521425 -0.016235039 -0.0058607206 -0.083546989 -410.14482 0 1420300 -410.14482 -410.14482 -0.00016009459 0.0085982123 -0.013180565 0.0041020691 -410.14482 0 1420400 -410.14482 -410.14482 0.00019644395 0.00017289 0.0001506601 0.00026578175 -410.14482 0 1420500 -410.14482 -410.14482 3.7914973e-06 3.1547005e-06 3.8951463e-06 4.324645e-06 -410.14482 0 1420600 -410.14482 -410.14482 2.725196e-07 -4.0976305e-07 5.6716068e-07 6.6016118e-07 -410.14482 0 1420689 -410.14482 -410.14482 8.1552351e-09 -1.6452339e-08 1.2304669e-08 2.8613376e-08 -410.14482 0 Loop time of 0.936988 on 1 procs for 838 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.144364928 -410.144824023 -410.144824023 Force two-norm initial, final = 0.246454 3.62766e-11 Force max component initial, final = 0.215442 2.44963e-11 Final line search alpha, max atom move = 1 2.44963e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80921 | 0.80921 | 0.80921 | 0.0 | 86.36 Neigh | 0.015915 | 0.015915 | 0.015915 | 0.0 | 1.70 Comm | 0.026183 | 0.026183 | 0.026183 | 0.0 | 2.79 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.10 Other | | 0.08457 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420689 -410.17684 -410.17684 -149.92188 51.50838 -122.79158 -378.48243 -410.17684 0 1420700 -410.1776 -410.1776 13.321846 -42.334301 43.541468 38.758371 -410.1776 0 1420800 -410.17773 -410.17773 -1.3248346 -2.7589439 -0.4644033 -0.75115663 -410.17773 0 1420900 -410.17773 -410.17773 -1.1573512 -0.55850924 0.46025777 -3.3738021 -410.17773 0 1421000 -410.17773 -410.17773 -0.5112335 -1.3425838 0.27887592 -0.46999259 -410.17773 0 1421100 -410.17773 -410.17773 -0.026277647 0.10915387 -0.10373339 -0.084253421 -410.17773 0 1421200 -410.17773 -410.17773 0.0027172734 0.00027416313 -0.0018789575 0.0097566147 -410.17773 0 1421300 -410.17773 -410.17773 4.8177059e-06 3.7095609e-06 -7.7263693e-06 1.8469926e-05 -410.17773 0 1421400 -410.17773 -410.17773 -5.0403513e-09 -5.9894081e-09 4.1368175e-09 -1.3268463e-08 -410.17773 0 Loop time of 0.779269 on 1 procs for 711 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.176839696 -410.177730611 -410.177730611 Force two-norm initial, final = 0.365106 1.89987e-10 Force max component initial, final = 0.323993 4.98402e-11 Final line search alpha, max atom move = 1 4.98402e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67136 | 0.67136 | 0.67136 | 0.0 | 86.15 Neigh | 0.01642 | 0.01642 | 0.01642 | 0.0 | 2.11 Comm | 0.021827 | 0.021827 | 0.021827 | 0.0 | 2.80 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.09 Other | | 0.06882 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421400 -410.21753 -410.21753 -167.17163 132.07367 -153.87394 -479.71461 -410.21753 0 1421500 -410.21884 -410.21884 -9.4029769 -21.959725 -12.364751 6.1155458 -410.21884 0 1421600 -410.21886 -410.21886 -0.59528599 -3.2091142 -0.14258427 1.5658405 -410.21886 0 1421700 -410.21886 -410.21886 -0.41575029 0.073044788 -0.70305567 -0.61723998 -410.21886 0 1421800 -410.21886 -410.21886 0.29847281 0.30191435 0.45349487 0.14000921 -410.21886 0 1421900 -410.21886 -410.21886 0.0030980834 0.0083811818 0.0057898784 -0.0048768099 -410.21886 0 1422000 -410.21886 -410.21886 9.0938982e-06 -0.00014398927 0.00022681538 -5.5544413e-05 -410.21886 0 1422100 -410.21886 -410.21886 -7.6443198e-09 -2.2685164e-07 -1.1519463e-07 3.1911331e-07 -410.21886 0 1422200 -410.21886 -410.21886 1.146306e-09 -1.0370657e-08 -1.235324e-08 2.6162814e-08 -410.21886 0 1422235 -410.21886 -410.21886 1.391303e-08 2.5888031e-08 7.4815891e-09 8.3694699e-09 -410.21886 0 Loop time of 0.96247 on 1 procs for 835 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.217525721 -410.218861605 -410.218861605 Force two-norm initial, final = 0.469395 2.42944e-11 Force max component initial, final = 0.410599 2.21522e-11 Final line search alpha, max atom move = 1 2.21522e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80463 | 0.80463 | 0.80463 | 0.0 | 83.60 Neigh | 0.044971 | 0.044971 | 0.044971 | 0.0 | 4.67 Comm | 0.028024 | 0.028024 | 0.028024 | 0.0 | 2.91 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.09 Other | | 0.0838 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422235 -410.26387 -410.26387 -174.49188 205.54934 -182.98576 -546.03921 -410.26387 0 1422300 -410.26552 -410.26552 -10.750911 -0.95759358 -15.489327 -15.805813 -410.26552 0 1422400 -410.26554 -410.26554 -2.1009602 -2.3441049 -4.5367023 0.57792653 -410.26554 0 1422500 -410.26554 -410.26554 -0.75634371 -0.63049782 1.5398258 -3.1783592 -410.26554 0 1422600 -410.26554 -410.26554 0.060478956 0.77428069 0.31448022 -0.90732404 -410.26554 0 1422700 -410.26554 -410.26554 0.025551583 -0.0094064637 -0.022100475 0.10816169 -410.26554 0 1422800 -410.26554 -410.26554 -3.4284942e-05 0.00010089241 0.00013849748 -0.00034224472 -410.26554 0 1422900 -410.26554 -410.26554 -2.6533941e-06 -2.7354591e-05 3.7631672e-06 1.5631242e-05 -410.26554 0 1423000 -410.26554 -410.26554 1.0871463e-06 2.6911495e-06 2.4644636e-07 3.2384311e-07 -410.26554 0 1423049 -410.26554 -410.26554 -9.2341197e-09 -1.9237756e-09 -2.9462167e-08 3.6835839e-09 -410.26554 0 Loop time of 0.905208 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 = -410.263867258 -410.265544091 -410.265544091 Force two-norm initial, final = 0.547351 2.79974e-11 Force max component initial, final = 0.4673 2.52117e-11 Final line search alpha, max atom move = 1 2.52117e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76962 | 0.76962 | 0.76962 | 0.0 | 85.02 Neigh | 0.029841 | 0.029841 | 0.029841 | 0.0 | 3.30 Comm | 0.0258 | 0.0258 | 0.0258 | 0.0 | 2.85 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.09 Other | | 0.07894 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 1423049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423049 -410.31198 -410.31198 -172.31868 254.32112 -207.91749 -563.35968 -410.31198 0 1423100 -410.3137 -410.3137 -6.1336334 -13.091614 -3.3662479 -1.943038 -410.3137 0 1423200 -410.31374 -410.31374 -1.2967423 -2.5756354 0.82428142 -2.1388729 -410.31374 0 1423300 -410.31374 -410.31374 -3.1055815 -2.7992908 -5.9598434 -0.55761019 -410.31374 0 1423400 -410.31374 -410.31374 -0.57024064 -0.44608131 -0.60021551 -0.66442511 -410.31374 0 1423500 -410.31374 -410.31374 -0.0042031406 -0.0121216 -0.0030597242 0.0025719025 -410.31374 0 1423600 -410.31374 -410.31374 -2.6027742e-05 -3.3201385e-05 -1.8137088e-05 -2.6744752e-05 -410.31374 0 1423671 -410.31374 -410.31374 2.0287298e-07 1.5933643e-06 -7.6857306e-07 -2.1617227e-07 -410.31374 0 Loop time of 0.709095 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 = -410.311977777 -410.313740534 -410.313740534 Force two-norm initial, final = 0.580817 1.5698e-09 Force max component initial, final = 0.482047 1.36283e-09 Final line search alpha, max atom move = 1 1.36283e-09 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59122 | 0.59122 | 0.59122 | 0.0 | 83.38 Neigh | 0.03547 | 0.03547 | 0.03547 | 0.0 | 5.00 Comm | 0.020557 | 0.020557 | 0.020557 | 0.0 | 2.90 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.09 Other | | 0.06107 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1423671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423671 -410.35632 -410.35632 -151.44271 280.64507 -224.01221 -510.96101 -410.35632 0 1423700 -410.35767 -410.35767 17.518882 18.630534 15.359666 18.566446 -410.35767 0 1423800 -410.35778 -410.35778 0.43687459 -0.31606664 1.0808279 0.54586253 -410.35778 0 1423900 -410.35778 -410.35778 0.37490714 0.18840018 -0.041351588 0.97767284 -410.35778 0 1424000 -410.35778 -410.35778 0.48034414 0.23849461 0.59135177 0.61118605 -410.35778 0 1424100 -410.35778 -410.35778 -0.043672934 0.020087858 -0.097801049 -0.053305611 -410.35778 0 1424200 -410.35778 -410.35778 -0.0012354317 0.00016532373 -0.0024383504 -0.0014332683 -410.35778 0 1424300 -410.35778 -410.35778 -0.00030095331 0.00034301418 -3.5933419e-05 -0.0012099407 -410.35778 0 1424400 -410.35778 -410.35778 -9.5869253e-06 5.3004269e-05 3.7065627e-05 -0.00011883067 -410.35778 0 1424409 -410.35778 -410.35778 -3.1876187e-07 -1.8253189e-05 -2.8152964e-05 4.5449868e-05 -410.35778 0 Loop time of 0.813732 on 1 procs for 738 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.356324883 -410.357781793 -410.357781793 Force two-norm initial, final = 0.553403 4.85362e-08 Force max component initial, final = 0.437143 3.88892e-08 Final line search alpha, max atom move = 1 3.88892e-08 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68975 | 0.68975 | 0.68975 | 0.0 | 84.76 Neigh | 0.029573 | 0.029573 | 0.029573 | 0.0 | 3.63 Comm | 0.023226 | 0.023226 | 0.023226 | 0.0 | 2.85 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.09 Other | | 0.07029 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 1424409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424409 -410.38988 -410.38988 -102.675 289.31472 -225.92685 -371.41287 -410.38988 0 1424500 -410.39069 -410.39069 -5.3476855 -8.8768436 -2.1520664 -5.0141464 -410.39069 0 1424600 -410.39069 -410.39069 -1.7627455 1.1935332 -1.60222 -4.8795496 -410.39069 0 1424700 -410.39069 -410.39069 -0.78674913 -0.12896062 -1.8723597 -0.35892704 -410.39069 0 1424800 -410.39069 -410.39069 0.04019145 -0.18199795 -0.35990135 0.66247365 -410.39069 0 1424900 -410.39069 -410.39069 -0.0018318406 -0.0044579832 0.00057268317 -0.0016102218 -410.39069 0 1425000 -410.39069 -410.39069 -4.8891485e-05 -0.0004969339 -0.00057721539 0.00092747484 -410.39069 0 1425100 -410.39069 -410.39069 -1.852419e-06 -7.8732154e-06 -5.3214151e-06 7.6373737e-06 -410.39069 0 1425200 -410.39069 -410.39069 -1.1807304e-07 -1.6401825e-07 -9.0599103e-08 -9.9601754e-08 -410.39069 0 1425260 -410.39069 -410.39069 -1.6459883e-08 -2.8181153e-08 -9.4357484e-09 -1.1762749e-08 -410.39069 0 Loop time of 0.955882 on 1 procs for 851 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.389882198 -410.390688775 -410.390688775 Force two-norm initial, final = 0.458936 3.06749e-11 Force max component initial, final = 0.317712 2.40974e-11 Final line search alpha, max atom move = 1 2.40974e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.821 | 0.821 | 0.821 | 0.0 | 85.89 Neigh | 0.022563 | 0.022563 | 0.022563 | 0.0 | 2.36 Comm | 0.02659 | 0.02659 | 0.02659 | 0.0 | 2.78 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.10 Other | | 0.08465 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425260 -410.4051 -410.4051 -24.590096 278.6071 -208.18065 -144.19673 -410.4051 0 1425300 -410.40528 -410.40528 5.0971845 13.313951 -4.9388636 6.9164659 -410.40528 0 1425400 -410.40529 -410.40529 -8.1820252 -10.361068 -4.9861869 -9.1988212 -410.40529 0 1425500 -410.40529 -410.40529 -0.18604904 0.19293227 -1.3377983 0.58671893 -410.40529 0 1425600 -410.40529 -410.40529 -0.029254345 0.83053743 0.00060772432 -0.91890819 -410.40529 0 1425700 -410.40529 -410.40529 0.064544062 0.065707211 0.045634236 0.082290737 -410.40529 0 1425800 -410.40529 -410.40529 -0.013079708 -0.0031899305 -0.027009369 -0.0090398245 -410.40529 0 1425900 -410.40529 -410.40529 -0.00098217642 -0.0014467475 -0.00050439595 -0.00099538575 -410.40529 0 1426000 -410.40529 -410.40529 2.4145346e-05 2.205477e-06 5.2945906e-05 1.7284655e-05 -410.40529 0 1426057 -410.40529 -410.40529 2.8718574e-07 4.3151477e-07 1.9179713e-07 2.3824531e-07 -410.40529 0 Loop time of 0.901416 on 1 procs for 797 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.405100074 -410.405287895 -410.405287895 Force two-norm initial, final = 0.325276 4.55563e-10 Force max component initial, final = 0.238302 3.68989e-10 Final line search alpha, max atom move = 1 3.68989e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78233 | 0.78233 | 0.78233 | 0.0 | 86.79 Neigh | 0.01279 | 0.01279 | 0.01279 | 0.0 | 1.42 Comm | 0.024936 | 0.024936 | 0.024936 | 0.0 | 2.77 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.10 Other | | 0.08031 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1426057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426057 -410.39596 -410.39596 73.17402 244.01364 -171.64508 147.1535 -410.39596 0 1426100 -410.39613 -410.39613 -20.538515 -22.837896 -31.877412 -6.9002372 -410.39613 0 1426200 -410.39614 -410.39614 0.71105967 0.48796022 0.4251809 1.2200379 -410.39614 0 1426300 -410.39614 -410.39614 0.01365943 -0.011365929 -0.00066527383 0.053009494 -410.39614 0 1426396 -410.39614 -410.39614 0.0068858074 0.005112954 0.010563714 0.0049807541 -410.39614 0 Loop time of 0.37888 on 1 procs for 339 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 = -410.395961852 -410.396140167 -410.396140167 Force two-norm initial, final = 0.288713 1.39974e-05 Force max component initial, final = 0.208708 9.03732e-06 Final line search alpha, max atom move = 1 9.03732e-06 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32736 | 0.32736 | 0.32736 | 0.0 | 86.40 Neigh | 0.0071216 | 0.0071216 | 0.0071216 | 0.0 | 1.88 Comm | 0.010445 | 0.010445 | 0.010445 | 0.0 | 2.76 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.10 Other | | 0.03352 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1426396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426396 -410.36032 -410.36032 173.47572 184.40796 -123.43946 459.45866 -410.36032 0 1426400 -410.36066 -410.36066 -379.87051 -778.31106 -438.27137 76.970906 -410.36066 0 1426500 -410.36144 -410.36144 -0.27838509 -0.43579738 -0.02661483 -0.37274306 -410.36144 0 1426600 -410.36144 -410.36144 0.23547534 0.36342876 0.29431561 0.048681669 -410.36144 0 1426700 -410.36144 -410.36144 0.1300895 -0.15997583 -0.016746237 0.56699056 -410.36144 0 1426800 -410.36144 -410.36144 -0.021185299 -0.037557062 -0.0012504785 -0.024748355 -410.36144 0 1426900 -410.36144 -410.36144 -4.6043854e-05 -3.7183422e-05 -4.9893498e-05 -5.1054643e-05 -410.36144 0 1427000 -410.36144 -410.36144 -4.914643e-08 -4.8083912e-08 -3.1349461e-08 -6.8005918e-08 -410.36144 0 1427027 -410.36144 -410.36144 -9.6394061e-09 -7.6226916e-09 -2.283344e-09 -1.9012183e-08 -410.36144 0 Loop time of 0.700497 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 = -410.360322387 -410.361443372 -410.361443372 Force two-norm initial, final = 0.456893 1.9401e-11 Force max component initial, final = 0.393003 1.6261e-11 Final line search alpha, max atom move = 1 1.6261e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59974 | 0.59974 | 0.59974 | 0.0 | 85.62 Neigh | 0.019212 | 0.019212 | 0.019212 | 0.0 | 2.74 Comm | 0.01957 | 0.01957 | 0.01957 | 0.0 | 2.79 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.09 Other | | 0.06122 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1427027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427027 -410.30084 -410.30084 258.46947 105.68514 -73.501692 743.22495 -410.30084 0 1427100 -410.3036 -410.3036 -11.806416 -25.060585 3.7032315 -14.061894 -410.3036 0 1427200 -410.30361 -410.30361 2.9585323 5.9113752 0.83605171 2.1281699 -410.30361 0 1427300 -410.30362 -410.30362 1.4678352 0.36832343 4.0792083 -0.044026227 -410.30362 0 1427400 -410.30362 -410.30362 -5.438179 -2.4443695 -8.2409009 -5.6292666 -410.30362 0 1427500 -410.30362 -410.30362 -0.034510964 -0.092339406 -0.020115618 0.0089221305 -410.30362 0 1427600 -410.30362 -410.30362 -0.00078299906 0.0011257876 0.0095233776 -0.012998162 -410.30362 0 1427700 -410.30362 -410.30362 -2.6406935e-05 2.5769818e-05 -7.2214401e-05 -3.2776221e-05 -410.30362 0 1427800 -410.30362 -410.30362 1.1551663e-08 2.4310985e-08 2.7768542e-09 7.5671499e-09 -410.30362 0 1427865 -410.30362 -410.30362 -1.1356275e-08 -1.5654949e-08 -7.1587576e-09 -1.1255118e-08 -410.30362 0 Loop time of 0.947454 on 1 procs for 838 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.300843525 -410.30362082 -410.30362082 Force two-norm initial, final = 0.681062 1.94469e-11 Force max component initial, final = 0.635811 1.33959e-11 Final line search alpha, max atom move = 1 1.33959e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81034 | 0.81034 | 0.81034 | 0.0 | 85.53 Neigh | 0.026321 | 0.026321 | 0.026321 | 0.0 | 2.78 Comm | 0.026598 | 0.026598 | 0.026598 | 0.0 | 2.81 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.09 Other | | 0.08314 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427865 -410.22373 -410.22373 314.7807 17.351061 -31.772757 958.76379 -410.22373 0 1427900 -410.22807 -410.22807 -2.3988118 -10.797507 -6.408375 10.009447 -410.22807 0 1428000 -410.22821 -410.22821 -0.69535092 -3.4465868 -1.7763201 3.1368542 -410.22821 0 1428100 -410.22821 -410.22821 0.36657218 0.30570332 0.44322902 0.3507842 -410.22821 0 1428200 -410.22821 -410.22821 0.02085678 0.02289037 0.027635284 0.012044686 -410.22821 0 1428300 -410.22821 -410.22821 -0.0036960831 -0.003911511 -0.0047689499 -0.0024077883 -410.22821 0 1428400 -410.22821 -410.22821 -2.2269683e-05 2.5517253e-05 -8.4454741e-05 -7.8715604e-06 -410.22821 0 1428500 -410.22821 -410.22821 -2.4049641e-07 -2.1693675e-06 1.151e-06 2.9687835e-07 -410.22821 0 1428577 -410.22821 -410.22821 2.3200837e-08 2.8039834e-08 1.8364889e-08 2.3197789e-08 -410.22821 0 Loop time of 0.835691 on 1 procs for 712 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.223731263 -410.22821199 -410.22821199 Force two-norm initial, final = 0.868008 5.53688e-11 Force max component initial, final = 0.820362 2.40015e-11 Final line search alpha, max atom move = 1 2.40015e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70382 | 0.70382 | 0.70382 | 0.0 | 84.22 Neigh | 0.034397 | 0.034397 | 0.034397 | 0.0 | 4.12 Comm | 0.023951 | 0.023951 | 0.023951 | 0.0 | 2.87 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.09 Other | | 0.07263 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 1428577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428577 -410.13628 -410.13628 337.95781 -71.190947 -5.990936 1091.0553 -410.13628 0 1428600 -410.1414 -410.1414 21.658384 -33.674634 96.007516 2.6422719 -410.1414 0 1428700 -410.14192 -410.14192 -2.1263772 2.7210074 -10.550712 1.4505728 -410.14192 0 1428800 -410.14192 -410.14192 -0.81552852 -1.6087449 1.602757 -2.4405976 -410.14192 0 1428900 -410.14192 -410.14192 -0.012318152 0.0035677789 -0.037683626 -0.0028386083 -410.14192 0 1429000 -410.14192 -410.14192 4.4318649e-05 0.00081709972 0.00071970346 -0.0014038472 -410.14192 0 1429100 -410.14192 -410.14192 1.8284984e-07 1.0945478e-06 -1.1056652e-06 5.5966689e-07 -410.14192 0 1429200 -410.14192 -410.14192 -4.5058058e-09 1.3080882e-08 -1.2103569e-08 -1.449473e-08 -410.14192 0 1429265 -410.14192 -410.14192 4.6896144e-09 2.6475888e-08 -7.249026e-09 -5.1580183e-09 -410.14192 0 Loop time of 0.756156 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 = -410.13627641 -410.141923054 -410.141923054 Force two-norm initial, final = 0.989257 2.43014e-11 Force max component initial, final = 0.933781 2.267e-11 Final line search alpha, max atom move = 1 2.267e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63945 | 0.63945 | 0.63945 | 0.0 | 84.57 Neigh | 0.029331 | 0.029331 | 0.029331 | 0.0 | 3.88 Comm | 0.021623 | 0.021623 | 0.021623 | 0.0 | 2.86 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.09 Other | | 0.06491 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429265 -410.04503 -410.04503 336.61596 -146.52945 3.3189198 1153.0584 -410.04503 0 1429300 -410.05088 -410.05088 -4.8629408 -81.206558 84.945776 -18.32804 -410.05088 0 1429400 -410.05113 -410.05113 -7.3636196 -7.5604552 -2.7997793 -11.730624 -410.05113 0 1429500 -410.05114 -410.05114 0.15020675 -2.1916147 -0.38249433 3.0247293 -410.05114 0 1429600 -410.05114 -410.05114 0.26464088 0.35023016 0.20638929 0.23730319 -410.05114 0 1429691 -410.05114 -410.05114 -5.6118304e-06 -4.0335899e-05 -8.5489073e-05 0.00010898948 -410.05114 0 Loop time of 0.487913 on 1 procs for 426 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.045029677 -410.051135727 -410.051135727 Force two-norm initial, final = 1.05005 2.24042e-07 Force max component initial, final = 0.987103 9.32838e-08 Final line search alpha, max atom move = 1 9.32838e-08 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39745 | 0.39745 | 0.39745 | 0.0 | 81.46 Neigh | 0.034508 | 0.034508 | 0.034508 | 0.0 | 7.07 Comm | 0.014669 | 0.014669 | 0.014669 | 0.0 | 3.01 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.10 Other | | 0.04073 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 1429691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429691 -409.95543 -409.95543 327.16543 -188.77851 6.5216747 1163.7531 -409.95543 0 1429700 -409.96013 -409.96013 -298.53881 -587.51854 167.78507 -475.88295 -409.96013 0 1429800 -409.96141 -409.96141 -6.0127402 -11.898354 -0.5046692 -5.6351971 -409.96141 0 1429900 -409.96141 -409.96141 0.40407179 1.243718 -0.43997714 0.40847448 -409.96141 0 1430000 -409.96141 -409.96141 -0.53603229 -0.27663737 -0.75910172 -0.57235777 -409.96141 0 1430100 -409.96141 -409.96141 0.0054309749 -0.049025167 0.032531113 0.032786979 -409.96141 0 1430200 -409.96141 -409.96141 -0.00030340566 -0.00033383347 -0.00027283782 -0.00030354569 -409.96141 0 1430300 -409.96141 -409.96141 -8.3434704e-06 -5.7612616e-06 -1.0636665e-05 -8.632485e-06 -409.96141 0 1430400 -409.96141 -409.96141 1.3590491e-08 -1.2117726e-08 5.1227035e-08 1.6621645e-09 -409.96141 0 1430435 -409.96141 -409.96141 -2.9138853e-09 -8.3097952e-09 1.790149e-09 -2.2220096e-09 -409.96141 0 Loop time of 0.829294 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 = -409.955434168 -409.961414726 -409.961414726 Force two-norm initial, final = 1.06234 7.80792e-12 Force max component initial, final = 0.996524 7.1193e-12 Final line search alpha, max atom move = 1 7.1193e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69992 | 0.69992 | 0.69992 | 0.0 | 84.40 Neigh | 0.03267 | 0.03267 | 0.03267 | 0.0 | 3.94 Comm | 0.023935 | 0.023935 | 0.023935 | 0.0 | 2.89 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.09 Other | | 0.07186 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 1430435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430435 -409.87208 -409.87208 319.15261 -186.5957 14.250467 1129.8031 -409.87208 0 1430500 -409.87746 -409.87746 36.793229 14.516343 44.667235 51.19611 -409.87746 0 1430600 -409.87751 -409.87751 -0.63973436 -1.1174278 0.51009342 -1.3118687 -409.87751 0 1430700 -409.87751 -409.87751 -1.1978798 0.5712518 -1.0292751 -3.135616 -409.87751 0 1430800 -409.87751 -409.87751 0.52298271 -0.69109138 3.0532249 -0.79318542 -409.87751 0 1430900 -409.87751 -409.87751 0.00057293777 0.001639837 -0.0046705979 0.0047495742 -409.87751 0 1430967 -409.87751 -409.87751 0.0054402075 0.0058863182 0.0040540415 0.0063802627 -409.87751 0 Loop time of 0.60165 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 = -409.87208248 -409.877507537 -409.877507537 Force two-norm initial, final = 1.02927 8.23502e-06 Force max component initial, final = 0.967716 5.46397e-06 Final line search alpha, max atom move = 1 5.46397e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49914 | 0.49914 | 0.49914 | 0.0 | 82.96 Neigh | 0.033523 | 0.033523 | 0.033523 | 0.0 | 5.57 Comm | 0.017526 | 0.017526 | 0.017526 | 0.0 | 2.91 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.09 Other | | 0.05082 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 1430967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430967 -409.7986 -409.7986 306.03438 -154.39481 23.439017 1049.0589 -409.7986 0 1431000 -409.80293 -409.80293 50.46982 49.810936 66.125479 35.473045 -409.80293 0 1431100 -409.80314 -409.80314 -0.87304821 -1.7675662 -0.37966407 -0.47191437 -409.80314 0 1431200 -409.80314 -409.80314 0.59498572 1.010898 0.95137233 -0.17731321 -409.80314 0 1431300 -409.80314 -409.80314 0.029755839 0.080857382 0.0075740883 0.00083604554 -409.80314 0 1431400 -409.80314 -409.80314 0.00018708474 -0.00065208674 0.00076154366 0.00045179729 -409.80314 0 1431500 -409.80314 -409.80314 6.4101598e-09 7.5697194e-09 -4.3008347e-08 5.4669107e-08 -409.80314 0 1431600 -409.80314 -409.80314 -1.8012773e-09 -1.2550991e-08 -6.2477794e-09 1.3394938e-08 -409.80314 0 1431620 -409.80314 -409.80314 -2.6345172e-09 -1.2183685e-09 -9.4141829e-09 2.7289999e-09 -409.80314 0 Loop time of 0.702746 on 1 procs for 653 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.798600493 -409.803138868 -409.803138868 Force two-norm initial, final = 0.951391 1.0711e-11 Force max component initial, final = 0.898806 8.06786e-12 Final line search alpha, max atom move = 1 8.06786e-12 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59073 | 0.59073 | 0.59073 | 0.0 | 84.06 Neigh | 0.032196 | 0.032196 | 0.032196 | 0.0 | 4.58 Comm | 0.020389 | 0.020389 | 0.020389 | 0.0 | 2.90 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.09 Other | | 0.05864 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 1431620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431620 -409.73701 -409.73701 275.42573 -117.68105 23.089309 920.86892 -409.73701 0 1431700 -409.74043 -409.74043 -3.3547166 -6.6201174 3.7886748 -7.2327073 -409.74043 0 1431800 -409.74044 -409.74044 -0.75628015 -1.8661187 -1.4586997 1.0559779 -409.74044 0 1431900 -409.74044 -409.74044 -0.20267721 -0.040487247 -0.12277596 -0.44476841 -409.74044 0 1432000 -409.74044 -409.74044 -1.2048e-06 1.2253331e-05 -3.7354132e-05 2.1486401e-05 -409.74044 0 1432100 -409.74044 -409.74044 1.4662872e-08 -8.1668109e-08 2.791141e-07 -1.5345737e-07 -409.74044 0 1432174 -409.74044 -409.74044 2.6828356e-08 3.8663691e-08 7.486412e-09 3.4334966e-08 -409.74044 0 Loop time of 0.629993 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 = -409.737010225 -409.740443435 -409.740443435 Force two-norm initial, final = 0.831976 4.49085e-11 Force max component initial, final = 0.789194 3.31475e-11 Final line search alpha, max atom move = 1 3.31475e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52703 | 0.52703 | 0.52703 | 0.0 | 83.66 Neigh | 0.029526 | 0.029526 | 0.029526 | 0.0 | 4.69 Comm | 0.018232 | 0.018232 | 0.018232 | 0.0 | 2.89 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.09 Other | | 0.05453 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432174 -409.68748 -409.68748 226.68294 -89.715824 10.796828 758.96781 -409.68748 0 1432200 -409.6896 -409.6896 -5.2573162 -7.1565795 -5.7032244 -2.9121446 -409.6896 0 1432300 -409.68979 -409.68979 0.7408572 1.7266074 -0.13882341 0.63478763 -409.68979 0 1432400 -409.68979 -409.68979 0.50176722 0.43443688 1.155323 -0.084458186 -409.68979 0 1432500 -409.68979 -409.68979 0.10131103 0.25114064 -0.091659554 0.144452 -409.68979 0 1432600 -409.68979 -409.68979 -0.056532426 -0.037891712 -0.13126281 -0.00044275277 -409.68979 0 1432700 -409.68979 -409.68979 0.00030607341 -0.0043160072 0.0031548358 0.0020793916 -409.68979 0 1432800 -409.68979 -409.68979 5.6771491e-07 3.2671132e-06 -2.2334081e-07 -1.3406277e-06 -409.68979 0 1432900 -409.68979 -409.68979 -8.7585047e-08 -5.1069988e-07 3.2870097e-07 -8.0756234e-08 -409.68979 0 1432963 -409.68979 -409.68979 -2.4908856e-08 -9.7508186e-08 -2.3795381e-08 4.6577e-08 -409.68979 0 Loop time of 0.866449 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 = -409.687482815 -409.689794297 -409.689794297 Force two-norm initial, final = 0.684258 1.01428e-10 Force max component initial, final = 0.650608 8.36114e-11 Final line search alpha, max atom move = 1 8.36114e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74364 | 0.74364 | 0.74364 | 0.0 | 85.83 Neigh | 0.021188 | 0.021188 | 0.021188 | 0.0 | 2.45 Comm | 0.024788 | 0.024788 | 0.024788 | 0.0 | 2.86 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.10 Other | | 0.07582 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4225 ave 4225 max 4225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1432963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432963 -409.64936 -409.64936 173.67937 -60.866607 -2.8142334 584.71896 -409.64936 0 1433000 -409.65068 -409.65068 -22.77682 -41.271367 39.818276 -66.87737 -409.65068 0 1433100 -409.65073 -409.65073 -0.30412634 0.19657342 -0.41564247 -0.69330998 -409.65073 0 1433200 -409.65073 -409.65073 -0.65579674 -0.20766573 -1.5246318 -0.2350927 -409.65073 0 1433300 -409.65073 -409.65073 -0.066584113 0.0069426493 -0.11496815 -0.091726838 -409.65073 0 1433400 -409.65073 -409.65073 1.4469098e-05 0.00015331789 -0.0001583603 4.8449704e-05 -409.65073 0 1433500 -409.65073 -409.65073 3.8538646e-08 2.1847517e-06 2.9323204e-06 -5.0014562e-06 -409.65073 0 1433570 -409.65073 -409.65073 2.704797e-08 -2.1211645e-08 1.8974603e-08 8.3380951e-08 -409.65073 0 Loop time of 0.674053 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 = -409.649361362 -409.650728439 -409.650728439 Force two-norm initial, final = 0.52606 8.2835e-11 Force max component initial, final = 0.501342 7.14869e-11 Final line search alpha, max atom move = 1 7.14869e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57105 | 0.57105 | 0.57105 | 0.0 | 84.72 Neigh | 0.024024 | 0.024024 | 0.024024 | 0.0 | 3.56 Comm | 0.019372 | 0.019372 | 0.019372 | 0.0 | 2.87 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.10 Other | | 0.0588 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 1433570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433570 -409.62254 -409.62254 123.60921 -28.822089 -8.7100635 408.35979 -409.62254 0 1433600 -409.62317 -409.62317 0.028359411 -6.2447396 -0.61024211 6.94006 -409.62317 0 1433700 -409.62321 -409.62321 0.080391652 0.28922607 -0.2612014 0.21315029 -409.62321 0 1433800 -409.62321 -409.62321 0.22389008 0.3651482 0.070726956 0.23579509 -409.62321 0 1433900 -409.62321 -409.62321 -0.00014749131 -0.0033952447 0.00056020076 0.00239257 -409.62321 0 1434000 -409.62321 -409.62321 3.2888936e-08 4.8000142e-07 2.8891003e-07 -6.7024464e-07 -409.62321 0 1434100 -409.62321 -409.62321 -6.2492418e-09 -4.3249207e-10 -7.4216614e-09 -1.0893572e-08 -409.62321 0 1434169 -409.62321 -409.62321 -9.0981696e-10 -1.2120555e-10 -4.9409404e-10 -2.1141513e-09 -409.62321 0 Loop time of 0.679633 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 = -409.622542575 -409.623209483 -409.623209483 Force two-norm initial, final = 0.366295 4.12363e-12 Force max component initial, final = 0.350188 1.81291e-12 Final line search alpha, max atom move = 1 1.81291e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5832 | 0.5832 | 0.5832 | 0.0 | 85.81 Neigh | 0.015968 | 0.015968 | 0.015968 | 0.0 | 2.35 Comm | 0.019183 | 0.019183 | 0.019183 | 0.0 | 2.82 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.09 Other | | 0.06052 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434169 -409.60781 -409.60781 72.723979 -4.1598196 -8.6147525 230.94651 -409.60781 0 1434200 -409.60801 -409.60801 -0.87644871 -1.9314521 -2.3770671 1.6791731 -409.60801 0 1434300 -409.60802 -409.60802 -1.0885577 -1.8073737 -0.65463073 -0.80366877 -409.60802 0 1434400 -409.60802 -409.60802 -0.012550936 0.17235606 -0.26533819 0.055329324 -409.60802 0 1434500 -409.60802 -409.60802 -0.0048380265 -0.22114799 0.30888093 -0.10224702 -409.60802 0 1434600 -409.60802 -409.60802 1.6304871e-05 -0.0015380581 0.0018255829 -0.00023861018 -409.60802 0 1434664 -409.60802 -409.60802 -7.6045168e-05 -0.00091636639 -0.0006900824 0.0013783133 -409.60802 0 Loop time of 0.553099 on 1 procs for 495 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.607810989 -409.608024831 -409.608024831 Force two-norm initial, final = 0.206622 1.54314e-06 Force max component initial, final = 0.198071 1.18208e-06 Final line search alpha, max atom move = 1 1.18208e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47486 | 0.47486 | 0.47486 | 0.0 | 85.85 Neigh | 0.012362 | 0.012362 | 0.012362 | 0.0 | 2.24 Comm | 0.015709 | 0.015709 | 0.015709 | 0.0 | 2.84 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.10 Other | | 0.04954 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1434664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434664 -409.60608 -409.60608 20.891717 14.76219 -6.6676332 54.580593 -409.60608 0 1434700 -409.6061 -409.6061 8.2081857 2.5627211 11.72099 10.340846 -409.6061 0 1434800 -409.6061 -409.6061 1.1762756 0.11976094 0.65994657 2.7491193 -409.6061 0 1434900 -409.6061 -409.6061 0.29283344 0.22433031 0.098755228 0.5554148 -409.6061 0 1435000 -409.6061 -409.6061 1.0381004 0.32465194 0.83406386 1.9555854 -409.6061 0 1435100 -409.6061 -409.6061 0.0092247515 0.008567305 0.01169484 0.0074121093 -409.6061 0 1435200 -409.6061 -409.6061 -5.5290821e-05 0.00097180377 -0.00085788897 -0.00027978726 -409.6061 0 1435300 -409.6061 -409.6061 -1.4499983e-05 -1.8390375e-05 -1.5980724e-05 -9.1288503e-06 -409.6061 0 1435400 -409.6061 -409.6061 -2.7946593e-07 -6.2023779e-07 -2.5508793e-07 3.6927944e-08 -409.6061 0 1435500 -409.6061 -409.6061 -8.2008121e-09 -1.1931557e-08 -2.9882711e-09 -9.6826078e-09 -409.6061 0 1435516 -409.6061 -409.6061 -3.5188553e-09 -7.5760652e-09 1.8356839e-10 -3.1640692e-09 -409.6061 0 Loop time of 0.930343 on 1 procs for 852 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.60608195 -409.606099882 -409.606099882 Force two-norm initial, final = 0.0515013 7.17283e-12 Force max component initial, final = 0.0468141 6.49809e-12 Final line search alpha, max atom move = 1 6.49809e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81634 | 0.81634 | 0.81634 | 0.0 | 87.75 Neigh | 0.0024271 | 0.0024271 | 0.0024271 | 0.0 | 0.26 Comm | 0.025759 | 0.025759 | 0.025759 | 0.0 | 2.77 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.10 Other | | 0.08474 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4239 ave 4239 max 4239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435516 -409.61734 -409.61734 -31.240727 29.274758 -4.0434566 -118.95348 -409.61734 0 1435600 -409.61743 -409.61743 0.046843732 -0.53939951 0.11857563 0.56135507 -409.61743 0 1435700 -409.61743 -409.61743 -0.74582257 -0.48496279 -0.79421087 -0.95829405 -409.61743 0 1435800 -409.61743 -409.61743 -0.019961553 0.078645751 -0.049380038 -0.089150373 -409.61743 0 1435900 -409.61743 -409.61743 0.0094565886 -0.018314231 0.031946476 0.014737521 -409.61743 0 1436000 -409.61743 -409.61743 -1.5617819e-05 -3.1329834e-05 -6.3311748e-05 4.7788126e-05 -409.61743 0 1436100 -409.61743 -409.61743 -8.7677355e-08 8.3415751e-07 -7.9990452e-07 -2.9728505e-07 -409.61743 0 1436163 -409.61743 -409.61743 4.5852002e-08 3.4347909e-08 5.3989348e-08 4.9218748e-08 -409.61743 0 Loop time of 0.683693 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 = -409.617343603 -409.617425453 -409.617425453 Force two-norm initial, final = 0.11175 9.81156e-11 Force max component initial, final = 0.102029 4.63066e-11 Final line search alpha, max atom move = 1 4.63066e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59723 | 0.59723 | 0.59723 | 0.0 | 87.35 Neigh | 0.005465 | 0.005465 | 0.005465 | 0.0 | 0.80 Comm | 0.018821 | 0.018821 | 0.018821 | 0.0 | 2.75 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.10 Other | | 0.06137 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4246 ave 4246 max 4246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436163 -409.64048 -409.64048 -83.716708 41.082377 -1.1480328 -291.08447 -409.64048 0 1436200 -409.64086 -409.64086 -1.0491574 0.061487605 2.9562605 -6.1652204 -409.64086 0 1436300 -409.64088 -409.64088 -0.5966567 -0.26593029 1.0162337 -2.5402735 -409.64088 0 1436400 -409.64088 -409.64088 0.057667305 0.2024998 -0.023253213 -0.006244673 -409.64088 0 1436500 -409.64088 -409.64088 -0.0092557092 -0.0080638977 -0.0077238509 -0.011979379 -409.64088 0 1436600 -409.64088 -409.64088 -1.1355143e-08 -3.8594061e-08 -1.515251e-10 4.6801578e-09 -409.64088 0 1436700 -409.64088 -409.64088 1.4440979e-08 2.8306277e-08 8.8001065e-09 6.2165542e-09 -409.64088 0 1436774 -409.64088 -409.64088 -1.2253954e-08 -1.2097323e-08 -2.1066091e-08 -3.59845e-09 -409.64088 0 Loop time of 0.684382 on 1 procs for 611 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.640484448 -409.640882 -409.640882 Force two-norm initial, final = 0.26487 2.44003e-11 Force max component initial, final = 0.249661 1.80668e-11 Final line search alpha, max atom move = 1 1.80668e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58304 | 0.58304 | 0.58304 | 0.0 | 85.19 Neigh | 0.020485 | 0.020485 | 0.020485 | 0.0 | 2.99 Comm | 0.019511 | 0.019511 | 0.019511 | 0.0 | 2.85 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.10 Other | | 0.06056 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4232 ave 4232 max 4232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1436774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436774 -409.67436 -409.67436 -136.24367 58.827959 -1.7490484 -465.80993 -409.67436 0 1436800 -409.67526 -409.67526 5.7547567 -5.7168536 -9.6215689 32.602692 -409.67526 0 1436900 -409.67533 -409.67533 4.5123149 1.922612 7.5440588 4.0702738 -409.67533 0 1437000 -409.67533 -409.67533 0.12688255 0.11539817 0.13837162 0.12687786 -409.67533 0 1437100 -409.67533 -409.67533 -0.001856245 -0.00055164241 -0.0015447919 -0.0034723008 -409.67533 0 1437200 -409.67533 -409.67533 2.8671697e-06 9.1316705e-06 -3.3649737e-06 2.8348124e-06 -409.67533 0 1437300 -409.67533 -409.67533 -6.1768152e-08 2.7798167e-08 -9.4261787e-08 -1.1884084e-07 -409.67533 0 1437310 -409.67533 -409.67533 -3.6426497e-08 -1.973758e-08 -3.660613e-08 -5.293578e-08 -409.67533 0 Loop time of 0.614709 on 1 procs for 536 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.674362793 -409.675328119 -409.675328119 Force two-norm initial, final = 0.421196 6.11989e-11 Force max component initial, final = 0.39949 4.54014e-11 Final line search alpha, max atom move = 1 4.54014e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51146 | 0.51146 | 0.51146 | 0.0 | 83.20 Neigh | 0.03059 | 0.03059 | 0.03059 | 0.0 | 4.98 Comm | 0.018069 | 0.018069 | 0.018069 | 0.0 | 2.94 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.09 Other | | 0.05389 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1437310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437310 -409.71888 -409.71888 -194.03526 76.195229 -10.398864 -647.90216 -409.71888 0 1437400 -409.72069 -409.72069 -6.9054379 1.1382639 -10.657093 -11.197484 -409.72069 0 1437500 -409.7207 -409.7207 -0.10432747 -0.41408601 -0.25778206 0.35888567 -409.7207 0 1437600 -409.7207 -409.7207 0.075274593 -0.052049455 0.39840572 -0.12053248 -409.7207 0 1437700 -409.7207 -409.7207 -0.2487538 -0.56787517 -0.28355306 0.10516684 -409.7207 0 1437800 -409.7207 -409.7207 -0.0087707919 -0.0082913825 -0.0093999022 -0.0086210911 -409.7207 0 1437900 -409.7207 -409.7207 -0.013762788 -0.011794327 -0.024170118 -0.0053239196 -409.7207 0 1438000 -409.7207 -409.7207 -0.00072712802 -0.0042722762 -0.00099812633 0.0030890185 -409.7207 0 1438100 -409.7207 -409.7207 5.2264922e-08 4.3459133e-08 -8.8315322e-09 1.2216716e-07 -409.7207 0 1438146 -409.7207 -409.7207 4.774711e-09 4.2977639e-09 4.7032123e-09 5.3231567e-09 -409.7207 0 Loop time of 0.885394 on 1 procs for 836 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.718883593 -409.720700881 -409.720700881 Force two-norm initial, final = 0.583464 1.29602e-11 Force max component initial, final = 0.555584 4.56501e-12 Final line search alpha, max atom move = 1 4.56501e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75975 | 0.75975 | 0.75975 | 0.0 | 85.81 Neigh | 0.021273 | 0.021273 | 0.021273 | 0.0 | 2.40 Comm | 0.025941 | 0.025941 | 0.025941 | 0.0 | 2.93 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.09 Other | | 0.07745 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1438146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438146 -409.77509 -409.77509 -256.10018 85.594596 -24.644233 -829.2509 -409.77509 0 1438200 -409.77796 -409.77796 -18.098091 9.646321 -66.949703 3.0091076 -409.77796 0 1438300 -409.77803 -409.77803 -0.015476197 -0.61350614 2.6045974 -2.0375199 -409.77803 0 1438400 -409.77803 -409.77803 -1.7763885 -0.59245127 -0.89843068 -3.8382834 -409.77803 0 1438500 -409.77803 -409.77803 -0.77142785 -0.57785123 -0.82780987 -0.90862246 -409.77803 0 1438600 -409.77803 -409.77803 0.017602611 0.014667359 0.012637124 0.025503351 -409.77803 0 1438700 -409.77803 -409.77803 1.6888413e-05 -8.827107e-06 9.3218201e-05 -3.3725855e-05 -409.77803 0 1438800 -409.77803 -409.77803 -4.1088836e-06 -2.0312731e-06 -6.3207628e-06 -3.9746147e-06 -409.77803 0 1438900 -409.77803 -409.77803 1.879265e-07 7.4882629e-07 -5.5243193e-07 3.6738514e-07 -409.77803 0 1438950 -409.77803 -409.77803 1.9329673e-10 -3.2707858e-09 1.6488597e-09 2.2018163e-09 -409.77803 0 Loop time of 0.92794 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 = -409.775085145 -409.778032977 -409.778032977 Force two-norm initial, final = 0.744419 5.40389e-12 Force max component initial, final = 0.710958 2.80322e-12 Final line search alpha, max atom move = 1 2.80322e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76794 | 0.76794 | 0.76794 | 0.0 | 82.76 Neigh | 0.050684 | 0.050684 | 0.050684 | 0.0 | 5.46 Comm | 0.02738 | 0.02738 | 0.02738 | 0.0 | 2.95 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.09 Other | | 0.08091 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 1438950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438950 -409.84398 -409.84398 -304.00614 102.14282 -32.548219 -981.61301 -409.84398 0 1439000 -409.84801 -409.84801 -39.294671 -19.041792 -60.557369 -38.284852 -409.84801 0 1439100 -409.84815 -409.84815 0.16008574 -0.2042337 -1.4062768 2.0907677 -409.84815 0 1439200 -409.84815 -409.84815 0.39297367 2.1550461 -1.6345457 0.65842062 -409.84815 0 1439300 -409.84815 -409.84815 0.0671439 0.032635824 0.19683113 -0.028035256 -409.84815 0 1439400 -409.84815 -409.84815 0.010317541 0.0080014806 0.0092472598 0.013703884 -409.84815 0 1439500 -409.84815 -409.84815 0.0011814541 0.0013886541 0.00084237755 0.0013133305 -409.84815 0 1439600 -409.84815 -409.84815 8.6036681e-07 5.6251226e-06 1.9756578e-06 -5.01968e-06 -409.84815 0 1439700 -409.84815 -409.84815 9.1195073e-08 1.5382255e-07 4.4327963e-08 7.5434707e-08 -409.84815 0 1439793 -409.84815 -409.84815 -2.6888648e-09 -1.6777147e-09 -7.976522e-09 1.5876422e-09 -409.84815 0 Loop time of 0.923598 on 1 procs for 843 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 = -409.843984991 -409.848150238 -409.848150238 Force two-norm initial, final = 0.880994 7.27827e-12 Force max component initial, final = 0.841374 6.83498e-12 Final line search alpha, max atom move = 1 6.83498e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7834 | 0.7834 | 0.7834 | 0.0 | 84.82 Neigh | 0.030058 | 0.030058 | 0.030058 | 0.0 | 3.25 Comm | 0.027169 | 0.027169 | 0.027169 | 0.0 | 2.94 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.10 Other | | 0.08192 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 1439793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439793 -409.92496 -409.92496 -326.47774 129.16528 -28.153567 -1080.4449 -409.92496 0 1439800 -409.92862 -409.92862 -30.92644 -43.84675 -60.248535 11.315966 -409.92862 0 1439900 -409.93014 -409.93014 -6.4492185 -1.5910836 -4.9539906 -12.802581 -409.93014 0 1440000 -409.93015 -409.93015 -3.6521472 -4.4329833 -6.2551411 -0.26831712 -409.93015 0 1440100 -409.93015 -409.93015 -2.0052936 1.7891368 -2.8287234 -4.9762942 -409.93015 0 1440200 -409.93015 -409.93015 -0.92129529 -1.3713813 0.57437383 -1.9668784 -409.93015 0 1440300 -409.93015 -409.93015 0.015481438 0.0084578595 0.041345104 -0.0033586513 -409.93015 0 1440319 -409.93015 -409.93015 0.0037427344 0.0045273657 0.0030453639 0.0036554737 -409.93015 0 Loop time of 0.621767 on 1 procs for 526 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 = -409.924963824 -409.930150227 -409.930150227 Force two-norm initial, final = 0.97221 1.16076e-05 Force max component initial, final = 0.925812 3.8775e-06 Final line search alpha, max atom move = 1 3.8775e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50916 | 0.50916 | 0.50916 | 0.0 | 81.89 Neigh | 0.038654 | 0.038654 | 0.038654 | 0.0 | 6.22 Comm | 0.018805 | 0.018805 | 0.018805 | 0.0 | 3.02 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.09 Other | | 0.05446 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440319 -410.01523 -410.01523 -331.82122 146.89541 -18.952587 -1123.4065 -410.01523 0 1440400 -410.02097 -410.02097 -10.746999 -34.569743 12.649824 -10.321077 -410.02097 0 1440500 -410.02108 -410.02108 -1.0971304 -1.5656921 -0.558128 -1.1675711 -410.02108 0 1440600 -410.02108 -410.02108 -0.51460392 -0.058689812 -0.29385864 -1.1912633 -410.02108 0 1440700 -410.02108 -410.02108 0.00072336121 -0.00037160458 0.0038948353 -0.0013531471 -410.02108 0 1440800 -410.02108 -410.02108 -0.00019103713 -0.00019515607 -0.00014316227 -0.00023479306 -410.02108 0 1440900 -410.02108 -410.02108 -5.2625687e-06 -5.1386649e-06 -6.0214948e-06 -4.6275464e-06 -410.02108 0 1441000 -410.02108 -410.02108 -1.812804e-08 -4.9797039e-09 -2.6680814e-08 -2.2723601e-08 -410.02108 0 1441035 -410.02108 -410.02108 2.2638054e-08 2.9092174e-08 1.5529607e-08 2.329238e-08 -410.02108 0 Loop time of 0.802676 on 1 procs for 716 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.01523226 -410.02108363 -410.02108363 Force two-norm initial, final = 1.01435 3.6881e-11 Force max component initial, final = 0.962325 2.49077e-11 Final line search alpha, max atom move = 1 2.49077e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66103 | 0.66103 | 0.66103 | 0.0 | 82.35 Neigh | 0.047092 | 0.047092 | 0.047092 | 0.0 | 5.87 Comm | 0.023992 | 0.023992 | 0.023992 | 0.0 | 2.99 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.10 Other | | 0.06966 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4231 ave 4231 max 4231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441035 -410.11046 -410.11046 -334.77499 130.35193 -14.769853 -1119.907 -410.11046 0 1441100 -410.11648 -410.11648 -18.666574 -33.161866 38.99256 -61.830416 -410.11648 0 1441200 -410.11656 -410.11656 -0.19657874 -0.61396278 0.66416667 -0.63994011 -410.11656 0 1441300 -410.11657 -410.11657 -1.5953005 -1.1503719 -1.8290602 -1.8064694 -410.11657 0 1441400 -410.11657 -410.11657 -7.0834434e-05 0.00061641776 -0.00022428589 -0.00060463516 -410.11657 0 1441500 -410.11657 -410.11657 -7.7511585e-05 -8.2278617e-05 -7.6761901e-05 -7.3494237e-05 -410.11657 0 1441600 -410.11657 -410.11657 -3.4970672e-08 -4.3595505e-08 -4.0116567e-08 -2.1199945e-08 -410.11657 0 1441601 -410.11657 -410.11657 3.5628954e-08 1.5414467e-08 4.3167369e-09 8.7155658e-08 -410.11657 0 Loop time of 0.627898 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 = -410.110458701 -410.116565974 -410.116565974 Force two-norm initial, final = 1.01231 8.7944e-11 Force max component initial, final = 0.959035 7.46519e-11 Final line search alpha, max atom move = 1 7.46519e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51385 | 0.51385 | 0.51385 | 0.0 | 81.84 Neigh | 0.040609 | 0.040609 | 0.040609 | 0.0 | 6.47 Comm | 0.018896 | 0.018896 | 0.018896 | 0.0 | 3.01 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.10 Other | | 0.05378 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1441601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441601 -410.20531 -410.20531 -334.00147 80.761182 -12.357522 -1070.4081 -410.20531 0 1441700 -410.21111 -410.21111 7.7607524 -5.6350831 23.398631 5.5187094 -410.21111 0 1441800 -410.21115 -410.21115 0.40077608 -3.0880508 0.96593925 3.3244398 -410.21115 0 1441900 -410.21115 -410.21115 0.61401558 0.39134251 0.6792803 0.77142393 -410.21115 0 1442000 -410.21115 -410.21115 0.046580319 -0.096826585 -0.36661368 0.60318122 -410.21115 0 1442100 -410.21115 -410.21115 0.037081957 0.057164107 0.025841511 0.028240254 -410.21115 0 1442200 -410.21115 -410.21115 0.00023412847 0.00090022023 -0.0014727721 0.0012749373 -410.21115 0 1442300 -410.21115 -410.21115 0.0058472648 0.010841275 0.0024837802 0.0042167394 -410.21115 0 1442400 -410.21115 -410.21115 8.4789403e-07 1.036735e-06 4.9596197e-07 1.0109851e-06 -410.21115 0 1442500 -410.21115 -410.21115 4.5682795e-08 4.2807041e-08 4.3224897e-08 5.1016447e-08 -410.21115 0 1442515 -410.21115 -410.21115 -3.9562378e-09 -3.6334808e-09 -1.8147338e-09 -6.4204988e-09 -410.21115 0 Loop time of 1.01061 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 = -410.20531377 -410.21115022 -410.21115022 Force two-norm initial, final = 0.966504 7.75354e-12 Force max component initial, final = 0.916374 5.49774e-12 Final line search alpha, max atom move = 1 5.49774e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84263 | 0.84263 | 0.84263 | 0.0 | 83.38 Neigh | 0.048723 | 0.048723 | 0.048723 | 0.0 | 4.82 Comm | 0.029674 | 0.029674 | 0.029674 | 0.0 | 2.94 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.0015173 | 0.0015173 | 0.0015173 | 0.0 | 0.15 Other | | 0.0879 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 1442515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442515 -410.29336 -410.29336 -315.41236 16.47704 1.2460959 -963.96022 -410.29336 0 1442600 -410.29819 -410.29819 -26.454998 -46.794728 -6.1956723 -26.374594 -410.29819 0 1442700 -410.29825 -410.29825 1.8481805 0.053377924 2.2977727 3.193391 -410.29825 0 1442800 -410.29825 -410.29825 -0.68380297 -1.9540131 -0.82968823 0.73229242 -410.29825 0 1442900 -410.29825 -410.29825 0.17335744 0.17064318 0.12941585 0.22001328 -410.29825 0 1443000 -410.29825 -410.29825 0.010225577 -0.021865247 0.023362159 0.02917982 -410.29825 0 1443100 -410.29825 -410.29825 0.00040560048 0.00039236386 4.6056496e-06 0.00081983194 -410.29825 0 1443200 -410.29825 -410.29825 4.4188163e-06 4.1598613e-06 -7.6324838e-06 1.6729071e-05 -410.29825 0 1443300 -410.29825 -410.29825 -4.9847461e-09 -6.6565211e-10 5.8202329e-09 -2.0108819e-08 -410.29825 0 1443400 -410.29825 -410.29825 2.374802e-09 -1.1866353e-09 4.4787672e-09 3.8322742e-09 -410.29825 0 1443428 -410.29825 -410.29825 3.2095792e-09 8.786436e-09 2.3857434e-09 -1.5434418e-09 -410.29825 0 Loop time of 1.02838 on 1 procs for 913 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 = -410.29335855 -410.298254713 -410.298254713 Force two-norm initial, final = 0.869715 7.98439e-12 Force max component initial, final = 0.825009 7.51657e-12 Final line search alpha, max atom move = 1 7.51657e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8569 | 0.8569 | 0.8569 | 0.0 | 83.32 Neigh | 0.047507 | 0.047507 | 0.047507 | 0.0 | 4.62 Comm | 0.030184 | 0.030184 | 0.030184 | 0.0 | 2.94 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.10 Other | | 0.09263 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1443428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443428 -410.36713 -410.36713 -268.1054 -51.447847 33.856197 -786.72454 -410.36713 0 1443500 -410.37044 -410.37044 -1.7321716 7.5210073 -14.456828 1.7393058 -410.37044 0 1443600 -410.37047 -410.37047 5.8758441 7.9126336 1.2279948 8.4869038 -410.37047 0 1443700 -410.37047 -410.37047 0.026423547 0.05720087 0.0074198329 0.014649937 -410.37047 0 1443800 -410.37047 -410.37047 -0.00035337803 -0.00028365952 -0.00039604105 -0.00038043351 -410.37047 0 1443900 -410.37047 -410.37047 6.9019016e-09 5.6597395e-09 5.8578539e-08 -4.3532573e-08 -410.37047 0 1443930 -410.37047 -410.37047 1.1331679e-08 -2.4823877e-08 8.9173347e-09 4.9901579e-08 -410.37047 0 Loop time of 0.579883 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 = -410.36712921 -410.370468453 -410.370468453 Force two-norm initial, final = 0.712592 4.92249e-11 Force max component initial, final = 0.673144 4.27043e-11 Final line search alpha, max atom move = 1 4.27043e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47872 | 0.47872 | 0.47872 | 0.0 | 82.55 Neigh | 0.031579 | 0.031579 | 0.031579 | 0.0 | 5.45 Comm | 0.017241 | 0.017241 | 0.017241 | 0.0 | 2.97 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.10 Other | | 0.05166 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 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 : 1443930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443930 -410.4193 -410.4193 -190.48973 -119.73249 83.889412 -535.62613 -410.4193 0 1444000 -410.42087 -410.42087 -2.02162 16.095969 1.2105889 -23.371418 -410.42087 0 1444100 -410.4209 -410.4209 4.1219197 1.9199096 1.2444592 9.2013902 -410.4209 0 1444200 -410.4209 -410.4209 2.1637928 0.77301103 -1.0183492 6.7367166 -410.4209 0 1444300 -410.4209 -410.4209 -1.0937757 -1.296728 -0.86200361 -1.1225956 -410.4209 0 1444400 -410.4209 -410.4209 -0.0022637467 -0.033064058 -0.0099151385 0.036187957 -410.4209 0 1444435 -410.4209 -410.4209 0.00039180408 0.0087152629 0.00034256147 -0.0078824121 -410.4209 0 Loop time of 0.569623 on 1 procs for 505 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.419299999 -410.420900509 -410.420900509 Force two-norm initial, final = 0.500854 1.03575e-05 Force max component initial, final = 0.458198 7.45422e-06 Final line search alpha, max atom move = 1 7.45422e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4653 | 0.4653 | 0.4653 | 0.0 | 81.68 Neigh | 0.03767 | 0.03767 | 0.03767 | 0.0 | 6.61 Comm | 0.017142 | 0.017142 | 0.017142 | 0.0 | 3.01 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.10 Other | | 0.04887 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444435 -410.44489 -410.44489 -93.124249 -185.19423 142.00468 -236.18319 -410.44489 0 1444500 -410.44526 -410.44526 0.44154975 -3.1500537 2.0130077 2.4616953 -410.44526 0 1444600 -410.44526 -410.44526 0.26822581 1.2352271 -0.1528 -0.27774969 -410.44526 0 1444700 -410.44526 -410.44526 0.55545856 0.80876847 1.0062666 -0.14865939 -410.44526 0 1444800 -410.44526 -410.44526 -0.043448306 0.10999969 -0.15573285 -0.084611756 -410.44526 0 1444900 -410.44526 -410.44526 -0.027123543 -0.025108142 -0.022769838 -0.033492648 -410.44526 0 1445000 -410.44526 -410.44526 3.7458618e-05 9.3471825e-05 0.0001976902 -0.00017878617 -410.44526 0 1445028 -410.44526 -410.44526 7.9710762e-07 2.9055907e-06 6.5859157e-06 -7.1001835e-06 -410.44526 0 Loop time of 0.646663 on 1 procs for 593 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.444891631 -410.445264668 -410.445264668 Force two-norm initial, final = 0.294188 3.15971e-08 Force max component initial, final = 0.202011 8.4397e-09 Final line search alpha, max atom move = 1 8.4397e-09 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55722 | 0.55722 | 0.55722 | 0.0 | 86.17 Neigh | 0.011109 | 0.011109 | 0.011109 | 0.0 | 1.72 Comm | 0.018118 | 0.018118 | 0.018118 | 0.0 | 2.80 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.11 Other | | 0.05938 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445028 -410.44333 -410.44333 3.5597477 -244.01573 194.99115 59.703823 -410.44333 0 1445100 -410.44341 -410.44341 1.545714 0.81608273 7.2397069 -3.4186476 -410.44341 0 1445200 -410.44341 -410.44341 0.24160043 0.40397797 0.17506806 0.14575525 -410.44341 0 1445300 -410.44341 -410.44341 0.45842017 0.85217145 -0.18524285 0.7083319 -410.44341 0 1445400 -410.44341 -410.44341 -0.015448458 -0.011784267 -0.034515968 -4.5140158e-05 -410.44341 0 1445500 -410.44341 -410.44341 -0.015675332 -0.024774576 -0.00075639207 -0.021495027 -410.44341 0 1445600 -410.44341 -410.44341 -0.016145641 0.025469845 -0.072352421 -0.0015543459 -410.44341 0 1445700 -410.44341 -410.44341 -0.0017890566 -0.00095396295 -0.0034130645 -0.0010001423 -410.44341 0 1445800 -410.44341 -410.44341 -5.954732e-05 -5.2008061e-05 -5.2219911e-05 -7.4413986e-05 -410.44341 0 1445900 -410.44341 -410.44341 5.3906413e-08 3.0971728e-08 1.3323853e-08 1.1742366e-07 -410.44341 0 1445955 -410.44341 -410.44341 -5.0625784e-09 -7.3364164e-09 -8.0310471e-10 -7.048214e-09 -410.44341 0 Loop time of 0.993733 on 1 procs for 927 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.443328955 -410.443408077 -410.443408077 Force two-norm initial, final = 0.273276 1.05049e-11 Force max component initial, final = 0.208695 6.2758e-12 Final line search alpha, max atom move = 1 6.2758e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86794 | 0.86794 | 0.86794 | 0.0 | 87.34 Neigh | 0.0048065 | 0.0048065 | 0.0048065 | 0.0 | 0.48 Comm | 0.027902 | 0.027902 | 0.027902 | 0.0 | 2.81 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.10 Other | | 0.09191 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 1445955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445955 -410.41858 -410.41858 79.907449 -292.39638 231.65746 300.46127 -410.41858 0 1446000 -410.41909 -410.41909 1.728721 -2.5230622 2.7463343 4.9628911 -410.41909 0 1446100 -410.4191 -410.4191 0.43809743 0.43701464 0.49667788 0.38059977 -410.4191 0 1446200 -410.4191 -410.4191 0.033840397 0.065740021 0.026213825 0.009567346 -410.4191 0 1446300 -410.4191 -410.4191 0.0063335479 0.023622533 0.011292893 -0.015914782 -410.4191 0 1446356 -410.4191 -410.4191 2.7632507e-05 7.1778906e-05 0.00019880243 -0.00018768381 -410.4191 0 Loop time of 0.410803 on 1 procs for 401 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 = -410.41858005 -410.419100079 -410.419100079 Force two-norm initial, final = 0.419264 3.97266e-07 Force max component initial, final = 0.256971 1.70006e-07 Final line search alpha, max atom move = 1 1.70006e-07 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35133 | 0.35133 | 0.35133 | 0.0 | 85.52 Neigh | 0.011463 | 0.011463 | 0.011463 | 0.0 | 2.79 Comm | 0.011686 | 0.011686 | 0.011686 | 0.0 | 2.84 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.03 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.09 Other | | 0.03583 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19762 ave 19762 max 19762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19762 Ave neighs/atom = 170.362 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 : 1446356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446356 -410.37725 -410.37725 128.79011 -323.88484 246.91146 463.34371 -410.37725 0 1446400 -410.37839 -410.37839 3.8508294 -6.5404594 17.124891 0.96805634 -410.37839 0 1446500 -410.37842 -410.37842 1.0017958 -0.26824088 2.3495205 0.92410782 -410.37842 0 1446600 -410.37842 -410.37842 0.86205374 0.13947333 0.67105997 1.7756279 -410.37842 0 1446700 -410.37842 -410.37842 0.080140998 -0.061008329 0.13377939 0.16765193 -410.37842 0 1446800 -410.37842 -410.37842 -0.016292665 -0.017097992 -0.017750944 -0.014029059 -410.37842 0 1446900 -410.37842 -410.37842 -2.3339448e-06 -7.4827088e-05 -4.4832068e-05 0.00011265732 -410.37842 0 1447000 -410.37842 -410.37842 6.2626314e-09 1.7985643e-08 4.2651248e-09 -3.4628738e-09 -410.37842 0 1447021 -410.37842 -410.37842 1.6663097e-07 2.0561242e-07 1.5524271e-07 1.3903778e-07 -410.37842 0 Loop time of 0.671092 on 1 procs for 665 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.377252487 -410.37841605 -410.37841605 Force two-norm initial, final = 0.545944 2.7192e-10 Force max component initial, final = 0.3963 1.7593e-10 Final line search alpha, max atom move = 1 1.7593e-10 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57506 | 0.57506 | 0.57506 | 0.0 | 85.69 Neigh | 0.017418 | 0.017418 | 0.017418 | 0.0 | 2.60 Comm | 0.019005 | 0.019005 | 0.019005 | 0.0 | 2.83 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.10 Other | | 0.05882 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4217 ave 4217 max 4217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19738 ave 19738 max 19738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19738 Ave neighs/atom = 170.155 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 : 1447021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447021 -410.42334 -410.42334 -135.80884 -17.676278 69.201969 -458.95222 -410.42334 0 1447100 -410.42452 -410.42452 -2.2695216 -0.26953022 2.5455946 -9.0846292 -410.42452 0 1447200 -410.42453 -410.42453 0.19720578 1.915665 -0.10003242 -1.2240152 -410.42453 0 1447300 -410.42453 -410.42453 0.55431831 0.6992095 0.66574001 0.29800541 -410.42453 0 1447400 -410.42453 -410.42453 -0.24141041 -0.25847748 -0.22837764 -0.23737612 -410.42453 0 1447500 -410.42453 -410.42453 2.3689962e-05 -0.000399258 0.00036779502 0.00010253287 -410.42453 0 1447600 -410.42453 -410.42453 -1.2126579e-07 2.8682792e-07 -2.7362504e-08 -6.2326279e-07 -410.42453 0 1447645 -410.42453 -410.42453 1.079233e-07 1.114297e-07 1.1830694e-07 9.4033254e-08 -410.42453 0 Loop time of 0.71337 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 = -410.423337405 -410.424527905 -410.424527905 Force two-norm initial, final = 0.421707 1.60859e-10 Force max component initial, final = 0.39258 1.01177e-10 Final line search alpha, max atom move = 1 1.01177e-10 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58654 | 0.58654 | 0.58654 | 0.0 | 82.22 Neigh | 0.041263 | 0.041263 | 0.041263 | 0.0 | 5.78 Comm | 0.021839 | 0.021839 | 0.021839 | 0.0 | 3.06 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.10 Other | | 0.06286 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19762 ave 19762 max 19762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19762 Ave neighs/atom = 170.362 Neighbor list builds = 81 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 : 1447645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447645 -410.37782 -410.37782 141.3439 -342.40006 274.99394 491.43783 -410.37782 0 1447700 -410.37912 -410.37912 -5.6732206 -26.025612 11.389711 -2.3837603 -410.37912 0 1447800 -410.37914 -410.37914 2.3100706 2.157617 0.50747664 4.2651181 -410.37914 0 1447900 -410.37914 -410.37914 -0.24426882 -1.2349107 0.58924328 -0.087138988 -410.37914 0 1448000 -410.37914 -410.37914 0.016384358 0.04260409 -0.057860372 0.064409355 -410.37914 0 1448100 -410.37914 -410.37914 -0.0008214856 -0.00087008725 -0.0015560703 -3.8299226e-05 -410.37914 0 1448200 -410.37914 -410.37914 -1.9415316e-05 -0.00013637998 -0.00014097069 0.00021910472 -410.37914 0 1448300 -410.37914 -410.37914 -1.6126884e-10 -2.7171374e-08 -2.10854e-09 2.8796108e-08 -410.37914 0 1448399 -410.37914 -410.37914 -1.313551e-08 -1.8301508e-09 -5.2017081e-08 1.4440701e-08 -410.37914 0 Loop time of 0.83735 on 1 procs for 754 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.377820829 -410.379139312 -410.379139312 Force two-norm initial, final = 0.583481 4.8815e-11 Force max component initial, final = 0.420325 4.44865e-11 Final line search alpha, max atom move = 1 4.44865e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70035 | 0.70035 | 0.70035 | 0.0 | 83.64 Neigh | 0.036022 | 0.036022 | 0.036022 | 0.0 | 4.30 Comm | 0.025548 | 0.025548 | 0.025548 | 0.0 | 3.05 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.09 Other | | 0.07452 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448399 -410.32748 -410.32748 163.25752 -306.98997 253.53964 543.22288 -410.32748 0 1448400 -410.3276 -410.3276 -234.6014 -337.63961 -166.3935 -199.77108 -410.3276 0 1448500 -410.32899 -410.32899 5.2816103 -12.737395 2.0894827 26.492744 -410.32899 0 1448600 -410.32901 -410.32901 -1.4311809 -2.3512427 -1.245646 -0.69665401 -410.32901 0 1448700 -410.32901 -410.32901 -0.77769395 -1.2182744 -0.091380764 -1.0234267 -410.32901 0 1448800 -410.32901 -410.32901 -0.065474917 0.32143514 -0.5136983 -0.0041615884 -410.32901 0 1448900 -410.32901 -410.32901 -0.016897429 -0.017794434 -0.023623885 -0.0092739667 -410.32901 0 1449000 -410.32901 -410.32901 -2.7783157e-05 3.4233689e-05 -0.00035807347 0.00024049031 -410.32901 0 1449100 -410.32901 -410.32901 -7.6639502e-06 -3.3596849e-06 -1.8336119e-05 -1.2960466e-06 -410.32901 0 1449200 -410.32901 -410.32901 6.3195859e-09 9.5544085e-09 1.1814851e-08 -2.4105021e-09 -410.32901 0 1449223 -410.32901 -410.32901 2.2097945e-08 2.4961805e-08 3.2967544e-08 8.3644854e-09 -410.32901 0 Loop time of 0.887457 on 1 procs for 824 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.327476567 -410.329007306 -410.329007306 Force two-norm initial, final = 0.599011 3.702e-11 Force max component initial, final = 0.464663 2.81992e-11 Final line search alpha, max atom move = 1 2.81992e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74772 | 0.74772 | 0.74772 | 0.0 | 84.25 Neigh | 0.032701 | 0.032701 | 0.032701 | 0.0 | 3.68 Comm | 0.026635 | 0.026635 | 0.026635 | 0.0 | 3.00 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.09 Other | | 0.07945 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 1449223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449223 -410.27847 -410.27847 183.05054 -224.14385 221.82361 551.47186 -410.27847 0 1449300 -410.27992 -410.27992 -4.156532 -3.0053916 -2.3585124 -7.1056919 -410.27992 0 1449400 -410.27994 -410.27994 1.1932463 2.8629577 -1.4349678 2.1517492 -410.27994 0 1449500 -410.27995 -410.27995 0.62278129 1.9650947 -0.38782584 0.29107504 -410.27995 0 1449600 -410.27995 -410.27995 0.015608504 -0.079621939 0.17434348 -0.047896026 -410.27995 0 1449700 -410.27995 -410.27995 -0.0067388321 -0.025160093 0.038526407 -0.03358281 -410.27995 0 1449712 -410.27995 -410.27995 0.00030830008 0.0066802287 -0.017630666 0.011875337 -410.27995 0 Loop time of 0.53931 on 1 procs for 489 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.278467934 -410.279945249 -410.279945249 Force two-norm initial, final = 0.566789 1.93506e-05 Force max component initial, final = 0.471774 1.50833e-05 Final line search alpha, max atom move = 1 1.50833e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44721 | 0.44721 | 0.44721 | 0.0 | 82.92 Neigh | 0.027608 | 0.027608 | 0.027608 | 0.0 | 5.12 Comm | 0.016504 | 0.016504 | 0.016504 | 0.0 | 3.06 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.10 Other | | 0.04735 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 1449712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449712 -410.23528 -410.23528 197.40224 -110.3053 184.03259 518.47942 -410.23528 0 1449800 -410.2365 -410.2365 -1.002231 -0.45529641 -7.3349187 4.7835223 -410.2365 0 1449900 -410.2365 -410.2365 0.76019725 0.60759921 1.6502093 0.022783221 -410.2365 0 1450000 -410.2365 -410.2365 0.52582657 0.92056012 -0.33916079 0.99608037 -410.2365 0 1450100 -410.2365 -410.2365 -0.49796548 0.10570974 -0.28341702 -1.3161892 -410.2365 0 1450200 -410.2365 -410.2365 0.013657166 0.00025953518 0.027848047 0.012863915 -410.2365 0 1450300 -410.2365 -410.2365 0.0013159572 0.0010110163 0.0013128333 0.0016240219 -410.2365 0 1450400 -410.2365 -410.2365 0.00010031449 8.1569899e-05 9.4363821e-05 0.00012500974 -410.2365 0 1450500 -410.2365 -410.2365 -1.875112e-08 6.4483936e-08 -1.0155422e-07 -1.9183072e-08 -410.2365 0 1450528 -410.2365 -410.2365 -2.5548929e-08 3.5374377e-08 -2.6300022e-08 -8.5721142e-08 -410.2365 0 Loop time of 0.919582 on 1 procs for 816 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.235284161 -410.236503944 -410.236503944 Force two-norm initial, final = 0.501454 8.7343e-11 Force max component initial, final = 0.443609 7.3338e-11 Final line search alpha, max atom move = 1 7.3338e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78144 | 0.78144 | 0.78144 | 0.0 | 84.98 Neigh | 0.024345 | 0.024345 | 0.024345 | 0.0 | 2.65 Comm | 0.027117 | 0.027117 | 0.027117 | 0.0 | 2.95 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.10 Other | | 0.08559 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 1450528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450528 -410.20102 -410.20102 195.3755 -0.64301824 142.4796 444.28993 -410.20102 0 1450600 -410.20186 -410.20186 -5.0038374 17.121586 -8.7574507 -23.375647 -410.20186 0 1450700 -410.20186 -410.20186 0.80581468 2.2315024 0.33419801 -0.14825636 -410.20186 0 1450800 -410.20186 -410.20186 0.29842958 -0.095130714 0.80505058 0.18536888 -410.20186 0 1450889 -410.20186 -410.20186 -0.019223686 -0.060947929 -0.030902918 0.034179787 -410.20186 0 Loop time of 0.405171 on 1 procs for 361 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.201020087 -410.201860937 -410.201860937 Force two-norm initial, final = 0.416363 8.85464e-05 Force max component initial, final = 0.380188 5.21635e-05 Final line search alpha, max atom move = 1 5.21635e-05 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33631 | 0.33631 | 0.33631 | 0.0 | 83.00 Neigh | 0.020213 | 0.020213 | 0.020213 | 0.0 | 4.99 Comm | 0.012234 | 0.012234 | 0.012234 | 0.0 | 3.02 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.01 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.10 Other | | 0.03597 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450889 -410.17757 -410.17757 161.8353 58.03587 95.926748 331.54327 -410.17757 0 1450900 -410.17792 -410.17792 15.311957 3.1919077 17.972478 24.771485 -410.17792 0 1451000 -410.178 -410.178 0.058864192 0.65865993 -0.99252732 0.51045997 -410.178 0 1451100 -410.178 -410.178 0.62308107 -0.31666055 1.9792079 0.20669586 -410.178 0 1451200 -410.178 -410.178 0.27547343 0.5105057 0.14109376 0.17482082 -410.178 0 1451300 -410.178 -410.178 0.032791865 0.035239292 0.018856579 0.044279724 -410.178 0 1451400 -410.178 -410.178 0.0013001038 0.0015292284 0.00089773736 0.0014733455 -410.178 0 1451500 -410.178 -410.178 9.9140454e-05 3.9714281e-05 0.00015855965 9.9147431e-05 -410.178 0 1451600 -410.178 -410.178 2.9472336e-08 1.2075361e-07 -5.1205092e-08 1.8868489e-08 -410.178 0 1451700 -410.178 -410.178 1.7273394e-09 -7.8115906e-09 1.9433063e-08 -6.4394541e-09 -410.178 0 1451753 -410.178 -410.178 -9.6825471e-09 2.0629431e-09 -8.2315547e-10 -3.0287429e-08 -410.178 0 Loop time of 0.958849 on 1 procs for 864 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.177571436 -410.178004981 -410.178004981 Force two-norm initial, final = 0.310589 2.68747e-11 Force max component initial, final = 0.283751 2.59214e-11 Final line search alpha, max atom move = 1 2.59214e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82649 | 0.82649 | 0.82649 | 0.0 | 86.20 Neigh | 0.013436 | 0.013436 | 0.013436 | 0.0 | 1.40 Comm | 0.027879 | 0.027879 | 0.027879 | 0.0 | 2.91 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.10 Other | | 0.08992 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451753 -410.16585 -410.16585 95.774351 51.476911 43.899222 191.94692 -410.16585 0 1451800 -410.16597 -410.16597 0.89423025 -5.6630649 8.194586 0.15116957 -410.16597 0 1451900 -410.16597 -410.16597 1.3310763 0.80736469 2.5957731 0.59009102 -410.16597 0 1452000 -410.16597 -410.16597 0.38909777 0.49992391 0.38986965 0.27749976 -410.16597 0 1452100 -410.16597 -410.16597 0.73946506 0.9377943 0.42675276 0.85384811 -410.16597 0 1452200 -410.16597 -410.16597 0.024089644 0.049981013 0.042782385 -0.020494466 -410.16597 0 1452300 -410.16597 -410.16597 -0.0017162602 -0.0018224984 -0.0016956691 -0.001630613 -410.16597 0 1452400 -410.16597 -410.16597 3.7396162e-05 2.3835008e-05 2.0503654e-05 6.7849824e-05 -410.16597 0 1452500 -410.16597 -410.16597 -1.7849679e-07 1.0697752e-07 -1.0756618e-07 -5.3490171e-07 -410.16597 0 1452540 -410.16597 -410.16597 -7.4607609e-09 -4.7321796e-09 -6.2371642e-09 -1.1412939e-08 -410.16597 0 Loop time of 0.862186 on 1 procs for 787 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.165849706 -410.165971339 -410.165971339 Force two-norm initial, final = 0.178753 1.46849e-11 Force max component initial, final = 0.164298 9.76894e-12 Final line search alpha, max atom move = 1 9.76894e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74488 | 0.74488 | 0.74488 | 0.0 | 86.39 Neigh | 0.010386 | 0.010386 | 0.010386 | 0.0 | 1.20 Comm | 0.025039 | 0.025039 | 0.025039 | 0.0 | 2.90 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.09 Other | | 0.08092 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1452540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452540 -410.16596 -410.16596 13.124553 8.6233261 -10.23877 40.989104 -410.16596 0 1452600 -410.16597 -410.16597 -1.2623157 -2.0572351 -0.84418495 -0.88552721 -410.16597 0 1452700 -410.16597 -410.16597 -0.47750239 -0.50180241 -0.29900388 -0.63170089 -410.16597 0 1452800 -410.16597 -410.16597 -0.37378942 -0.53361408 -0.25448346 -0.33327071 -410.16597 0 1452900 -410.16597 -410.16597 -1.3550333 -1.2623237 -1.6204426 -1.1823336 -410.16597 0 1453000 -410.16597 -410.16597 0.0010029361 0.023599073 0.0084490228 -0.029039288 -410.16597 0 1453100 -410.16597 -410.16597 0.00076426349 0.0003917575 0.00081004183 0.0010909911 -410.16597 0 1453200 -410.16597 -410.16597 -2.2497991e-07 -4.322091e-07 -4.4495414e-07 2.0222351e-07 -410.16597 0 1453300 -410.16597 -410.16597 -2.5643076e-08 -2.8694718e-07 3.837592e-08 1.7164203e-07 -410.16597 0 1453316 -410.16597 -410.16597 -5.3402087e-09 -8.8532436e-09 1.1072766e-11 -7.1784554e-09 -410.16597 0 Loop time of 0.850191 on 1 procs for 776 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.165957252 -410.16597183 -410.16597183 Force two-norm initial, final = 0.0404828 3.35523e-11 Force max component initial, final = 0.0350873 7.57856e-12 Final line search alpha, max atom move = 1 7.57856e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73923 | 0.73923 | 0.73923 | 0.0 | 86.95 Neigh | 0.0059767 | 0.0059767 | 0.0059767 | 0.0 | 0.70 Comm | 0.024086 | 0.024086 | 0.024086 | 0.0 | 2.83 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.10 Other | | 0.07991 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453316 -410.17743 -410.17743 -65.100436 -24.975954 -60.987205 -109.33815 -410.17743 0 1453400 -410.17757 -410.17757 0.20814089 -0.73568182 0.3453804 1.0147241 -410.17757 0 1453500 -410.17757 -410.17757 -0.29773023 -0.29257637 -0.31485312 -0.28576121 -410.17757 0 1453600 -410.17757 -410.17757 -0.08582497 -0.28119215 -0.02242695 0.046144189 -410.17757 0 1453700 -410.17757 -410.17757 -0.0013859901 -0.0013968572 -0.0012739754 -0.0014871375 -410.17757 0 1453800 -410.17757 -410.17757 -1.9637699e-07 -2.0633225e-08 -3.0793994e-07 -2.6055781e-07 -410.17757 0 1453900 -410.17757 -410.17757 8.57347e-09 1.1809108e-08 7.1742283e-09 6.737074e-09 -410.17757 0 1453946 -410.17757 -410.17757 3.4307631e-09 -5.9400519e-10 4.5629839e-09 6.3233107e-09 -410.17757 0 Loop time of 0.711856 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 = -410.177429973 -410.17757277 -410.17757277 Force two-norm initial, final = 0.122112 7.57834e-12 Force max component initial, final = 0.0935958 5.41278e-12 Final line search alpha, max atom move = 1 5.41278e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61758 | 0.61758 | 0.61758 | 0.0 | 86.76 Neigh | 0.0064116 | 0.0064116 | 0.0064116 | 0.0 | 0.90 Comm | 0.02033 | 0.02033 | 0.02033 | 0.0 | 2.86 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.10 Other | | 0.06669 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453946 -410.19938 -410.19938 -121.0669 -9.3130995 -105.03458 -248.85302 -410.19938 0 1454000 -410.19983 -410.19983 -4.710529 -11.577774 15.175536 -17.729349 -410.19983 0 1454100 -410.19984 -410.19984 -0.8912243 -0.28075991 -1.3777505 -1.0151625 -410.19984 0 1454200 -410.19984 -410.19984 -0.079102767 -0.048416299 -0.058406719 -0.13048528 -410.19984 0 1454300 -410.19984 -410.19984 -0.090620981 -0.083881152 -0.080781614 -0.10720018 -410.19984 0 1454400 -410.19984 -410.19984 -0.022024014 -0.0088076928 -0.020654186 -0.036610164 -410.19984 0 1454500 -410.19984 -410.19984 -4.8073911e-05 -1.2752405e-05 0.00036298572 -0.00049445505 -410.19984 0 1454550 -410.19984 -410.19984 -8.7538673e-06 4.2658916e-05 4.5781645e-06 -7.3498682e-05 -410.19984 0 Loop time of 0.678477 on 1 procs for 604 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.199384773 -410.19983843 -410.19983843 Force two-norm initial, final = 0.248768 8.46797e-08 Force max component initial, final = 0.213012 6.29129e-08 Final line search alpha, max atom move = 1 6.29129e-08 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57313 | 0.57313 | 0.57313 | 0.0 | 84.47 Neigh | 0.023075 | 0.023075 | 0.023075 | 0.0 | 3.40 Comm | 0.020162 | 0.020162 | 0.020162 | 0.0 | 2.97 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.10 Other | | 0.06131 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1454550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454550 -410.23056 -410.23056 -151.22992 59.902991 -143.47608 -370.11666 -410.23056 0 1454600 -410.2314 -410.2314 -8.7434314 12.413214 18.744931 -57.38844 -410.2314 0 1454700 -410.23142 -410.23142 1.5057477 7.6537012 -4.7501641 1.6137061 -410.23142 0 1454800 -410.23142 -410.23142 -0.0086025609 0.58552366 -0.31061627 -0.30071508 -410.23142 0 1454900 -410.23142 -410.23142 0.0035030843 0.0053040771 0.0022049084 0.0030002673 -410.23142 0 1455000 -410.23142 -410.23142 -2.0057004e-05 -9.9294462e-06 -1.115158e-05 -3.9089986e-05 -410.23142 0 1455100 -410.23142 -410.23142 -3.2422145e-08 6.8423574e-08 -1.6818963e-07 2.4996173e-09 -410.23142 0 1455144 -410.23142 -410.23142 -8.9747872e-09 -1.5262884e-08 -7.0388387e-09 -4.6226391e-09 -410.23142 0 Loop time of 0.670072 on 1 procs for 594 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.230564868 -410.231422554 -410.231422554 Force two-norm initial, final = 0.364171 1.91226e-11 Force max component initial, final = 0.31678 1.30608e-11 Final line search alpha, max atom move = 1 1.30608e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56581 | 0.56581 | 0.56581 | 0.0 | 84.44 Neigh | 0.023565 | 0.023565 | 0.023565 | 0.0 | 3.52 Comm | 0.019815 | 0.019815 | 0.019815 | 0.0 | 2.96 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.09 Other | | 0.06013 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455144 -410.26918 -410.26918 -166.76304 146.4143 -179.57516 -467.12827 -410.26918 0 1455200 -410.2704 -410.2704 15.958288 39.78696 -36.592622 44.680526 -410.2704 0 1455300 -410.27045 -410.27045 0.64900957 -0.61166582 1.1295202 1.4291743 -410.27045 0 1455400 -410.27045 -410.27045 -0.024876193 -0.13521229 0.47282016 -0.41223645 -410.27045 0 1455500 -410.27045 -410.27045 -0.00561981 -0.27915335 -0.014736081 0.27703 -410.27045 0 1455600 -410.27045 -410.27045 -0.00061332443 -0.0015611922 0.00047840884 -0.00075718995 -410.27045 0 1455700 -410.27045 -410.27045 4.3839682e-06 2.6010816e-05 -1.9496741e-05 6.6378294e-06 -410.27045 0 1455800 -410.27045 -410.27045 -1.5962101e-08 -7.2197196e-09 3.8642134e-08 -7.9308716e-08 -410.27045 0 1455838 -410.27045 -410.27045 -5.8953337e-09 2.6225282e-08 3.0173288e-09 -4.6928612e-08 -410.27045 0 Loop time of 0.757309 on 1 procs for 694 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.269179813 -410.270446163 -410.270446163 Force two-norm initial, final = 0.46813 5.10587e-11 Force max component initial, final = 0.39976 4.01639e-11 Final line search alpha, max atom move = 1 4.01639e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64415 | 0.64415 | 0.64415 | 0.0 | 85.06 Neigh | 0.02268 | 0.02268 | 0.02268 | 0.0 | 2.99 Comm | 0.022284 | 0.022284 | 0.022284 | 0.0 | 2.94 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.09 Other | | 0.06735 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 1455838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455838 -410.31248 -410.31248 -173.48517 219.8943 -213.65121 -526.6986 -410.31248 0 1455900 -410.31399 -410.31399 -10.551995 8.4020145 -34.949715 -5.1082835 -410.31399 0 1456000 -410.31404 -410.31404 0.33511046 0.035671776 0.057514778 0.91214484 -410.31404 0 1456100 -410.31404 -410.31404 0.50282655 -0.28720505 0.7420555 1.0536292 -410.31404 0 1456200 -410.31404 -410.31404 -1.0628027 -1.0245552 -1.2399099 -0.92394308 -410.31404 0 1456300 -410.31404 -410.31404 0.004306782 0.024950202 -0.0026084575 -0.0094213986 -410.31404 0 1456308 -410.31404 -410.31404 0.0040955743 0.0024637059 -0.0061298727 0.01595289 -410.31404 0 Loop time of 0.542287 on 1 procs for 470 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 = -410.312484168 -410.31403676 -410.31403676 Force two-norm initial, final = 0.543196 1.54125e-05 Force max component initial, final = 0.450674 1.36518e-05 Final line search alpha, max atom move = 1 1.36518e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44485 | 0.44485 | 0.44485 | 0.0 | 82.03 Neigh | 0.033262 | 0.033262 | 0.033262 | 0.0 | 6.13 Comm | 0.016606 | 0.016606 | 0.016606 | 0.0 | 3.06 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.09 Other | | 0.047 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 1456308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456308 -410.35627 -410.35627 -167.10318 269.22797 -242.52523 -528.01229 -410.35627 0 1456400 -410.35782 -410.35782 -0.70646651 -0.83039425 -0.89699551 -0.39200975 -410.35782 0 1456500 -410.35782 -410.35782 -0.6743695 0.45500385 -1.836281 -0.64183134 -410.35782 0 1456600 -410.35782 -410.35782 -0.046482018 -0.072729285 -0.025662006 -0.041054764 -410.35782 0 1456700 -410.35782 -410.35782 -0.0024064214 -0.0011845012 -0.003660739 -0.0023740241 -410.35782 0 1456800 -410.35782 -410.35782 -8.8035013e-08 -3.5383269e-07 1.4963056e-07 -5.9902909e-08 -410.35782 0 1456886 -410.35782 -410.35782 9.2390203e-10 8.1585381e-09 1.1514695e-09 -6.5383015e-09 -410.35782 0 Loop time of 0.626598 on 1 procs for 578 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.356273722 -410.357820947 -410.357820947 Force two-norm initial, final = 0.567638 9.2029e-12 Force max component initial, final = 0.451728 6.97692e-12 Final line search alpha, max atom move = 1 6.97692e-12 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53098 | 0.53098 | 0.53098 | 0.0 | 84.74 Neigh | 0.021364 | 0.021364 | 0.021364 | 0.0 | 3.41 Comm | 0.018319 | 0.018319 | 0.018319 | 0.0 | 2.92 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.09 Other | | 0.05527 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456886 -410.39455 -410.39455 -136.84023 298.25042 -260.58112 -448.18999 -410.39455 0 1456900 -410.3955 -410.3955 73.198447 58.861452 93.623373 67.110516 -410.3955 0 1457000 -410.39569 -410.39569 -2.4192032 -2.8789827 -3.576026 -0.80260078 -410.39569 0 1457100 -410.3957 -410.3957 0.3521927 0.34338689 0.66696859 0.046222612 -410.3957 0 1457200 -410.3957 -410.3957 0.11352859 -0.030565332 0.17586688 0.19528423 -410.3957 0 1457300 -410.3957 -410.3957 -0.022985415 -0.02324397 -0.13190143 0.086189154 -410.3957 0 1457400 -410.3957 -410.3957 -0.55923733 -0.63974222 -0.46209232 -0.57587745 -410.3957 0 1457500 -410.3957 -410.3957 -0.15891918 -0.14164737 -0.14844301 -0.18666716 -410.3957 0 1457600 -410.3957 -410.3957 -0.0013331814 0.0010435971 0.016637765 -0.021680906 -410.3957 0 1457700 -410.3957 -410.3957 -0.00055318766 -0.0018690954 0.00027173532 -6.220289e-05 -410.3957 0 1457800 -410.3957 -410.3957 -2.2107761e-06 -5.7967681e-06 -3.9945077e-06 3.1589474e-06 -410.3957 0 1457900 -410.3957 -410.3957 -5.5858993e-09 9.7105158e-10 -7.7901066e-09 -9.938643e-09 -410.3957 0 1457910 -410.3957 -410.3957 -1.436087e-08 -2.2068277e-08 -7.7446661e-09 -1.3269666e-08 -410.3957 0 Loop time of 1.11616 on 1 procs for 1024 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 = -410.394552163 -410.395696836 -410.395696836 Force two-norm initial, final = 0.526795 2.40184e-11 Force max component initial, final = 0.38338 1.88691e-11 Final line search alpha, max atom move = 1 1.88691e-11 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95763 | 0.95763 | 0.95763 | 0.0 | 85.80 Neigh | 0.022953 | 0.022953 | 0.022953 | 0.0 | 2.06 Comm | 0.032591 | 0.032591 | 0.032591 | 0.0 | 2.92 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 0.10 Other | | 0.1017 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1457910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457910 -410.41991 -410.41991 -76.365155 308.61285 -262.40071 -275.3076 -410.41991 0 1458000 -410.4204 -410.4204 -6.4757999 -7.9885987 -6.8533056 -4.5854954 -410.4204 0 1458100 -410.42041 -410.42041 -0.25721233 -1.7284578 -0.88025121 1.8370721 -410.42041 0 1458200 -410.42041 -410.42041 0.13807947 -0.12235171 0.9153837 -0.37879359 -410.42041 0 1458300 -410.42041 -410.42041 0.02856739 0.035637538 0.037092239 0.012972392 -410.42041 0 1458400 -410.42041 -410.42041 0.00086950333 0.0018026619 0.00035344797 0.00045240015 -410.42041 0 1458500 -410.42041 -410.42041 2.8428393e-06 5.3739433e-06 -1.0109664e-05 1.3264239e-05 -410.42041 0 1458600 -410.42041 -410.42041 5.2334943e-07 2.295739e-07 5.1786293e-07 8.2261148e-07 -410.42041 0 1458681 -410.42041 -410.42041 1.5809898e-09 6.486026e-09 1.0094272e-08 -1.1837328e-08 -410.42041 0 Loop time of 0.887057 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 = -410.419911947 -410.420411191 -410.420411191 Force two-norm initial, final = 0.426479 1.98177e-11 Force max component initial, final = 0.263953 1.01252e-11 Final line search alpha, max atom move = 1 1.01252e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74605 | 0.74605 | 0.74605 | 0.0 | 84.10 Neigh | 0.035097 | 0.035097 | 0.035097 | 0.0 | 3.96 Comm | 0.026299 | 0.026299 | 0.026299 | 0.0 | 2.96 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.09 Other | | 0.07865 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1458681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458681 -410.42497 -410.42497 11.229023 295.9016 -243.82538 -18.389149 -410.42497 0 1458700 -410.42505 -410.42505 18.329641 35.827498 12.106162 7.0552631 -410.42505 0 1458800 -410.42506 -410.42506 -1.4178928 -0.17773911 -1.2159131 -2.8600262 -410.42506 0 1458900 -410.42506 -410.42506 -0.28293374 -0.45972738 -0.71488409 0.32581026 -410.42506 0 1459000 -410.42506 -410.42506 1.1056164 0.81978869 1.5016774 0.9953832 -410.42506 0 1459100 -410.42506 -410.42506 0.054648077 0.048540471 0.0527008 0.062702959 -410.42506 0 1459200 -410.42506 -410.42506 0.001589299 0.0013693136 0.0020614747 0.0013371088 -410.42506 0 1459300 -410.42506 -410.42506 8.0851684e-06 6.2011009e-05 -0.00012207169 8.4316189e-05 -410.42506 0 1459400 -410.42506 -410.42506 -3.1743056e-08 -2.5419377e-06 2.9109317e-06 -4.6422315e-07 -410.42506 0 1459479 -410.42506 -410.42506 -1.1561865e-08 -2.7191693e-09 -2.3492169e-08 -8.4742565e-09 -410.42506 0 Loop time of 0.881408 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 = -410.424967553 -410.425060668 -410.425060668 Force two-norm initial, final = 0.329182 2.2478e-11 Force max component initial, final = 0.253064 2.00957e-11 Final line search alpha, max atom move = 1 2.00957e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7673 | 0.7673 | 0.7673 | 0.0 | 87.05 Neigh | 0.0079272 | 0.0079272 | 0.0079272 | 0.0 | 0.90 Comm | 0.024851 | 0.024851 | 0.024851 | 0.0 | 2.82 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.09 Other | | 0.08033 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1459479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459479 -410.40466 -410.40466 114.51727 257.49043 -204.70744 290.76883 -410.40466 0 1459500 -410.40508 -410.40508 4.9368246 20.797634 -9.7589258 3.7717656 -410.40508 0 1459600 -410.40514 -410.40514 0.18635958 0.51114803 1.675927 -1.6279963 -410.40514 0 1459700 -410.40514 -410.40514 0.54265312 0.76863402 0.56524835 0.294077 -410.40514 0 1459800 -410.40514 -410.40514 1.239965 0.52888314 0.84512886 2.3458831 -410.40514 0 1459900 -410.40514 -410.40514 0.031541849 0.057544315 0.11061666 -0.073535429 -410.40514 0 1460000 -410.40514 -410.40514 0.20930136 -0.0040323439 0.34896871 0.28296771 -410.40514 0 1460035 -410.40514 -410.40514 -0.014323761 -0.08024528 0.039027527 -0.0017535296 -410.40514 0 Loop time of 0.660159 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 = -410.404659706 -410.405144512 -410.405144512 Force two-norm initial, final = 0.384633 0.000104409 Force max component initial, final = 0.248676 6.86246e-05 Final line search alpha, max atom move = 1 6.86246e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55611 | 0.55611 | 0.55611 | 0.0 | 84.24 Neigh | 0.023916 | 0.023916 | 0.023916 | 0.0 | 3.62 Comm | 0.019475 | 0.019475 | 0.019475 | 0.0 | 2.95 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.10 Other | | 0.05991 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1460035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460035 -410.35829 -410.35829 214.76223 193.72298 -152.10141 602.66513 -410.35829 0 1460100 -410.3601 -410.3601 -9.7178585 1.763301 -18.286189 -12.630688 -410.3601 0 1460200 -410.36012 -410.36012 0.026365317 -0.17793275 0.8282765 -0.5712478 -410.36012 0 1460300 -410.36012 -410.36012 -0.66301753 0.070154119 -1.950747 -0.10845966 -410.36012 0 1460400 -410.36012 -410.36012 -0.012854495 -0.21984158 -0.30800901 0.48928711 -410.36012 0 1460473 -410.36012 -410.36012 0.0026161568 -0.0029703559 -0.0018583146 0.012677141 -410.36012 0 Loop time of 0.518553 on 1 procs for 438 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.358288205 -410.360123341 -410.360123341 Force two-norm initial, final = 0.58282 2.05199e-05 Force max component initial, final = 0.515467 1.08416e-05 Final line search alpha, max atom move = 1 1.08416e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42184 | 0.42184 | 0.42184 | 0.0 | 81.35 Neigh | 0.035718 | 0.035718 | 0.035718 | 0.0 | 6.89 Comm | 0.01581 | 0.01581 | 0.01581 | 0.0 | 3.05 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.10 Other | | 0.04461 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460473 -410.28971 -410.28971 294.70501 112.30203 -96.132669 867.94567 -410.28971 0 1460500 -410.29321 -410.29321 -10.175396 -15.687064 -16.953349 2.1142266 -410.29321 0 1460600 -410.29341 -410.29341 3.8779028 2.508562 8.3504709 0.77467529 -410.29341 0 1460700 -410.29341 -410.29341 0.17767129 0.4430634 0.62741684 -0.53746636 -410.29341 0 1460800 -410.29342 -410.29342 0.015284042 0.086566183 0.037030073 -0.07774413 -410.29342 0 1460900 -410.29342 -410.29342 8.775865e-05 0.00091822885 0.0011959308 -0.0018508837 -410.29342 0 1461000 -410.29342 -410.29342 -2.7397233e-07 -5.1024203e-07 5.4321151e-07 -8.5488648e-07 -410.29342 0 1461100 -410.29342 -410.29342 3.2228371e-09 2.5841823e-08 9.7854897e-09 -2.5958801e-08 -410.29342 0 1461139 -410.29342 -410.29342 -7.8755668e-09 -1.5528733e-08 -5.2208891e-09 -2.8770788e-09 -410.29342 0 Loop time of 0.796913 on 1 procs for 666 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.289713898 -410.293415035 -410.293415035 Force two-norm initial, final = 0.793985 1.52547e-11 Force max component initial, final = 0.74249 1.32882e-11 Final line search alpha, max atom move = 1 1.32882e-11 Iterations, force evaluations = 666 1331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66595 | 0.66595 | 0.66595 | 0.0 | 83.57 Neigh | 0.03434 | 0.03434 | 0.03434 | 0.0 | 4.31 Comm | 0.024063 | 0.024063 | 0.024063 | 0.0 | 3.02 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.09 Other | | 0.07166 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1461139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461139 -410.20559 -410.20559 344.97039 24.831381 -46.607336 1056.6871 -410.20559 0 1461200 -410.21089 -410.21089 -3.3666563 -5.9813421 31.341827 -35.460453 -410.21089 0 1461300 -410.21095 -410.21095 4.2307017 5.936915 3.1986062 3.5565838 -410.21095 0 1461400 -410.21095 -410.21095 2.4493483 2.8166958 1.8073917 2.7239575 -410.21095 0 1461500 -410.21096 -410.21096 -10.988678 -8.1655719 -1.8719712 -22.928491 -410.21096 0 1461600 -410.21096 -410.21096 -0.91609951 -0.52035596 -1.557346 -0.67059659 -410.21096 0 1461700 -410.21096 -410.21096 -0.58554458 -0.51112397 -0.33798677 -0.90752299 -410.21096 0 1461800 -410.21096 -410.21096 -0.21243505 -0.16860657 -0.24117755 -0.22752104 -410.21096 0 1461900 -410.21096 -410.21096 0.022301243 0.31546752 -0.056539706 -0.19202408 -410.21096 0 1462000 -410.21096 -410.21096 0.00071385709 0.0037243957 0.0046237571 -0.0062065815 -410.21096 0 1462100 -410.21096 -410.21096 1.180101e-06 -2.8677862e-06 2.2994584e-06 4.1086307e-06 -410.21096 0 1462200 -410.21096 -410.21096 2.624239e-08 -1.7647494e-06 1.1000545e-06 7.434221e-07 -410.21096 0 1462211 -410.21096 -410.21096 7.5278748e-08 2.9298479e-07 -3.5633324e-07 2.891847e-07 -410.21096 0 Loop time of 1.21685 on 1 procs for 1072 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.205585493 -410.210959072 -410.210959072 Force two-norm initial, final = 0.956706 5.07981e-10 Force max component initial, final = 0.904156 3.04989e-10 Final line search alpha, max atom move = 1 3.04989e-10 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0315 | 1.0315 | 1.0315 | 0.0 | 84.77 Neigh | 0.040952 | 0.040952 | 0.040952 | 0.0 | 3.37 Comm | 0.035495 | 0.035495 | 0.035495 | 0.0 | 2.92 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.02 Modify | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 0.09 Other | | 0.1076 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 1462211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462211 -410.11308 -410.11308 366.00921 -57.155536 -12.097805 1167.281 -410.11308 0 1462300 -410.11943 -410.11943 -26.724621 15.285327 -46.267227 -49.191961 -410.11943 0 1462400 -410.11948 -410.11948 -2.4277257 -2.7642171 4.1810872 -8.7000472 -410.11948 0 1462500 -410.11948 -410.11948 -0.92637034 -0.080004377 -0.87705883 -1.8220478 -410.11948 0 1462600 -410.11948 -410.11948 0.11943458 0.1021428 0.14584442 0.11031651 -410.11948 0 1462700 -410.11948 -410.11948 0.050590884 0.027294089 0.066559476 0.057919087 -410.11948 0 1462800 -410.11948 -410.11948 0.00040806543 0.00035889092 0.0030460822 -0.0021807768 -410.11948 0 1462900 -410.11948 -410.11948 0.0035891381 0.0046567876 0.0037658193 0.0023448075 -410.11948 0 1463000 -410.11948 -410.11948 8.4091746e-08 7.1450583e-08 2.7565839e-07 -9.4833735e-08 -410.11948 0 1463023 -410.11948 -410.11948 -2.0210308e-08 -2.2050631e-09 -3.1529043e-08 -2.6896818e-08 -410.11948 0 Loop time of 0.92766 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 = -410.113075894 -410.119476559 -410.119476559 Force two-norm initial, final = 1.05728 3.9164e-11 Force max component initial, final = 0.99905 2.69924e-11 Final line search alpha, max atom move = 1 2.69924e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7728 | 0.7728 | 0.7728 | 0.0 | 83.31 Neigh | 0.045337 | 0.045337 | 0.045337 | 0.0 | 4.89 Comm | 0.027958 | 0.027958 | 0.027958 | 0.0 | 3.01 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.09 Other | | 0.08055 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1463023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463023 -410.01858 -410.01858 365.03481 -124.0361 3.5859166 1215.5546 -410.01858 0 1463100 -410.02526 -410.02526 -1.0111854 -5.6734215 3.0239938 -0.38412862 -410.02526 0 1463200 -410.02528 -410.02528 2.3246049 1.3387894 3.6129159 2.0221093 -410.02528 0 1463300 -410.02528 -410.02528 2.6939538 3.1551091 3.0819199 1.8448324 -410.02528 0 1463400 -410.02529 -410.02529 -2.1795144 -1.0317671 -2.8888969 -2.6178791 -410.02529 0 1463500 -410.02529 -410.02529 -0.69269136 -1.0118447 -0.18495339 -0.88127595 -410.02529 0 1463600 -410.02529 -410.02529 -0.48836105 -0.54767847 -0.58625971 -0.33114498 -410.02529 0 1463700 -410.02529 -410.02529 -0.2759699 -0.33632993 -0.13434678 -0.35723299 -410.02529 0 1463800 -410.02529 -410.02529 -0.087559555 -0.38495344 -0.29338351 0.41565829 -410.02529 0 1463900 -410.02529 -410.02529 0.00011099184 0.0010834325 0.0037883013 -0.0045387583 -410.02529 0 1464000 -410.02529 -410.02529 3.1325296e-07 -5.6464401e-07 -4.4901392e-06 5.9945421e-06 -410.02529 0 1464100 -410.02529 -410.02529 -6.1174719e-08 -5.9329325e-08 -7.9102595e-08 -4.5092238e-08 -410.02529 0 1464189 -410.02529 -410.02529 2.7665017e-09 5.9096537e-09 5.6485401e-10 1.8249973e-09 -410.02529 0 Loop time of 1.3293 on 1 procs for 1166 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.018582338 -410.025290201 -410.025290201 Force two-norm initial, final = 1.10359 5.69587e-12 Force max component initial, final = 1.04066 5.06202e-12 Final line search alpha, max atom move = 1 5.06202e-12 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1283 | 1.1283 | 1.1283 | 0.0 | 84.88 Neigh | 0.041294 | 0.041294 | 0.041294 | 0.0 | 3.11 Comm | 0.038885 | 0.038885 | 0.038885 | 0.0 | 2.93 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.02 Modify | 0.0012453 | 0.0012453 | 0.0012453 | 0.0 | 0.09 Other | | 0.1193 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 1464189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464189 -409.92738 -409.92738 351.77805 -164.63797 7.2651335 1212.707 -409.92738 0 1464200 -409.93277 -409.93277 45.053108 7.4933489 47.865222 79.800752 -409.93277 0 1464300 -409.93377 -409.93377 12.711545 23.537416 8.3013916 6.2958281 -409.93377 0 1464400 -409.93379 -409.93379 1.1464424 1.9970034 2.1409236 -0.69859971 -409.93379 0 1464500 -409.93379 -409.93379 0.63543259 -0.210806 0.7911169 1.3259869 -409.93379 0 1464600 -409.93379 -409.93379 0.04590721 -0.85587209 0.25703487 0.73655885 -409.93379 0 1464675 -409.93379 -409.93379 -0.022356163 -0.020995222 -0.015877031 -0.030196236 -409.93379 0 Loop time of 0.597756 on 1 procs for 486 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 = -409.927380931 -409.933790963 -409.933790963 Force two-norm initial, final = 1.10238 3.56481e-05 Force max component initial, final = 1.03853 2.58543e-05 Final line search alpha, max atom move = 1 2.58543e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48423 | 0.48423 | 0.48423 | 0.0 | 81.01 Neigh | 0.04242 | 0.04242 | 0.04242 | 0.0 | 7.10 Comm | 0.018643 | 0.018643 | 0.018643 | 0.0 | 3.12 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.08 Other | | 0.05186 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 85 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 : 1464675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464675 -409.84364 -409.84364 334.04819 -169.97041 11.242789 1160.8722 -409.84364 0 1464700 -409.84884 -409.84884 109.93829 176.28508 61.434935 92.094854 -409.84884 0 1464800 -409.84931 -409.84931 -7.9581231 -7.6615499 -12.065981 -4.1468384 -409.84931 0 1464900 -409.84931 -409.84931 -1.9366556 0.38131335 -2.8372674 -3.3540126 -409.84931 0 1465000 -409.84931 -409.84931 -0.52934817 -0.26610297 -0.68013536 -0.64180618 -409.84931 0 1465100 -409.84931 -409.84931 -0.17705516 -0.30052507 -0.18295932 -0.04768108 -409.84931 0 1465200 -409.84931 -409.84931 -0.0002870809 0.00048834715 0.00066792072 -0.0020175106 -409.84931 0 1465300 -409.84931 -409.84931 -1.1435389e-07 7.962409e-07 -1.5281276e-06 3.8882502e-07 -409.84931 0 1465319 -409.84931 -409.84931 6.4423967e-07 7.0432521e-07 3.603405e-07 8.6805331e-07 -409.84931 0 Loop time of 0.718514 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 = -409.843642811 -409.849308782 -409.849308782 Force two-norm initial, final = 1.05415 1.23706e-09 Force max component initial, final = 0.994431 7.43473e-10 Final line search alpha, max atom move = 1 7.43473e-10 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60026 | 0.60026 | 0.60026 | 0.0 | 83.54 Neigh | 0.033496 | 0.033496 | 0.033496 | 0.0 | 4.66 Comm | 0.022063 | 0.022063 | 0.022063 | 0.0 | 3.07 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.09 Other | | 0.06187 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 63 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465319 -409.77039 -409.77039 309.43464 -149.95057 17.210245 1061.0443 -409.77039 0 1465400 -409.77498 -409.77498 0.68495388 4.8504048 26.851492 -29.647035 -409.77498 0 1465500 -409.775 -409.775 -0.025571911 -2.1539021 -1.1621205 3.2393068 -409.775 0 1465600 -409.775 -409.775 -1.2996183 -1.4558675 -3.0461847 0.60319723 -409.775 0 1465700 -409.775 -409.775 0.11900924 -0.32273504 0.5090546 0.17070817 -409.775 0 1465800 -409.775 -409.775 0.043833876 0.12567746 0.078870559 -0.073046387 -409.775 0 1465900 -409.775 -409.775 0.0080205611 0.017683369 0.032380412 -0.026002098 -409.775 0 1466000 -409.775 -409.775 0.0085314304 0.011788837 0.0091168542 0.0046885997 -409.775 0 1466100 -409.775 -409.775 8.9828329e-07 -8.1538043e-06 1.7799158e-05 -6.9505038e-06 -409.775 0 1466112 -409.775 -409.775 9.1687686e-07 -3.7569772e-07 4.2473147e-07 2.7015968e-06 -409.775 0 Loop time of 0.893292 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.770387965 -409.775003875 -409.775003875 Force two-norm initial, final = 0.96117 2.37789e-09 Force max component initial, final = 0.909184 2.31463e-09 Final line search alpha, max atom move = 1 2.31463e-09 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74882 | 0.74882 | 0.74882 | 0.0 | 83.83 Neigh | 0.038286 | 0.038286 | 0.038286 | 0.0 | 4.29 Comm | 0.02645 | 0.02645 | 0.02645 | 0.0 | 2.96 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.09 Other | | 0.07878 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466112 -409.70908 -409.70908 270.61141 -123.48464 16.75807 918.5608 -409.70908 0 1466200 -409.71248 -409.71248 -5.4386927 -2.2473526 -8.9315416 -5.1371838 -409.71248 0 1466300 -409.71249 -409.71249 -1.5872484 -3.0789817 -1.985772 0.3030086 -409.71249 0 1466400 -409.71249 -409.71249 -1.3111529 0.70159057 -3.4757121 -1.1593371 -409.71249 0 1466500 -409.7125 -409.7125 -1.1740202 -1.2765547 -1.9294565 -0.31604938 -409.7125 0 1466600 -409.7125 -409.7125 -0.0079555678 -0.010291973 -0.010887586 -0.0026871436 -409.7125 0 1466700 -409.7125 -409.7125 -0.00022801834 -0.00041198331 -0.00066936149 0.00039728979 -409.7125 0 1466800 -409.7125 -409.7125 -0.0003118231 -0.0011087334 0.00028109849 -0.00010783439 -409.7125 0 1466900 -409.7125 -409.7125 1.9427384e-08 8.1535254e-07 -6.3901752e-07 -1.1805287e-07 -409.7125 0 1467000 -409.7125 -409.7125 2.4998517e-08 8.0028023e-09 2.8313171e-08 3.8679578e-08 -409.7125 0 1467010 -409.7125 -409.7125 -5.1478163e-09 1.1475728e-08 -1.4648468e-08 -1.2270708e-08 -409.7125 0 Loop time of 1.02722 on 1 procs for 898 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.709080895 -409.712495085 -409.712495085 Force two-norm initial, final = 0.830536 2.07428e-11 Force max component initial, final = 0.787315 1.25584e-11 Final line search alpha, max atom move = 1 1.25584e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85843 | 0.85843 | 0.85843 | 0.0 | 83.57 Neigh | 0.046364 | 0.046364 | 0.046364 | 0.0 | 4.51 Comm | 0.030662 | 0.030662 | 0.030662 | 0.0 | 2.98 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.09 Other | | 0.09061 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1467010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467010 -409.65964 -409.65964 220.96099 -95.347663 7.8851271 750.34551 -409.65964 0 1467100 -409.6619 -409.6619 -7.3247381 -14.063574 3.0157672 -10.926408 -409.6619 0 1467200 -409.66191 -409.66191 -0.297728 0.19890547 -0.16927312 -0.92281636 -409.66191 0 1467300 -409.66191 -409.66191 -0.49294753 -0.47153726 -0.22562344 -0.78168188 -409.66191 0 1467400 -409.66191 -409.66191 0.25627364 0.17587344 0.33859797 0.2543495 -409.66191 0 1467500 -409.66191 -409.66191 1.2803796e-07 0.00010258527 1.7149378e-05 -0.00011935054 -409.66191 0 1467600 -409.66191 -409.66191 -9.1238363e-06 5.0295546e-06 -1.7017893e-05 -1.538317e-05 -409.66191 0 1467700 -409.66191 -409.66191 -7.2430248e-09 -6.1456414e-08 -1.1869096e-07 1.584183e-07 -409.66191 0 1467750 -409.66191 -409.66191 3.4406896e-08 1.1022625e-08 5.3053449e-08 3.9144613e-08 -409.66191 0 Loop time of 0.794358 on 1 procs for 740 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.659639007 -409.661908758 -409.661908758 Force two-norm initial, final = 0.677475 5.82048e-11 Force max component initial, final = 0.643296 4.54936e-11 Final line search alpha, max atom move = 1 4.54936e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68095 | 0.68095 | 0.68095 | 0.0 | 85.72 Neigh | 0.018224 | 0.018224 | 0.018224 | 0.0 | 2.29 Comm | 0.023315 | 0.023315 | 0.023315 | 0.0 | 2.94 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.09 Other | | 0.07098 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467750 -409.62151 -409.62151 171.45136 -58.514889 -1.528091 574.39707 -409.62151 0 1467800 -409.62282 -409.62282 -1.3883224 -6.3821871 1.152972 1.064248 -409.62282 0 1467900 -409.62284 -409.62284 -0.33398736 -0.23755576 -0.68331231 -0.081094015 -409.62284 0 1468000 -409.62284 -409.62284 0.44303175 0.51472115 -0.033408207 0.84778231 -409.62284 0 1468100 -409.62284 -409.62284 -0.0039842193 -0.16801253 0.013668568 0.14239131 -409.62284 0 1468200 -409.62284 -409.62284 -0.0012143556 -0.0010580639 -0.0029310332 0.00034603027 -409.62284 0 1468261 -409.62284 -409.62284 0.00025677304 0.0021883368 -0.0027641292 0.0013461115 -409.62284 0 Loop time of 0.559566 on 1 procs for 511 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.621508634 -409.622843935 -409.622843935 Force two-norm initial, final = 0.517205 3.38878e-06 Force max component initial, final = 0.492551 2.37066e-06 Final line search alpha, max atom move = 1 2.37066e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47144 | 0.47144 | 0.47144 | 0.0 | 84.25 Neigh | 0.021366 | 0.021366 | 0.021366 | 0.0 | 3.82 Comm | 0.016551 | 0.016551 | 0.016551 | 0.0 | 2.96 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.09 Other | | 0.04959 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 1468261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468261 -409.59475 -409.59475 123.42353 -20.995576 -5.7308906 396.99706 -409.59475 0 1468300 -409.59537 -409.59537 -3.9042433 -19.613778 11.621059 -3.7200115 -409.59537 0 1468400 -409.5954 -409.5954 -2.0194398 -3.8771874 -6.2384637 4.0573319 -409.5954 0 1468500 -409.5954 -409.5954 0.35881198 -1.4587225 1.4424424 1.0927159 -409.5954 0 1468600 -409.5954 -409.5954 0.67537596 0.059012884 0.65478141 1.3123336 -409.5954 0 1468700 -409.5954 -409.5954 -0.0014042784 -0.01021849 -0.0031791646 0.0091848195 -409.5954 0 1468800 -409.5954 -409.5954 -8.9719624e-06 0.00011596667 7.2233959e-06 -0.00015010595 -409.5954 0 1468900 -409.5954 -409.5954 -2.1752029e-06 -4.453673e-06 -7.7834088e-06 5.7114731e-06 -409.5954 0 1469000 -409.5954 -409.5954 -5.9044762e-07 -6.1359113e-07 -4.3891414e-07 -7.1883757e-07 -409.5954 0 1469047 -409.5954 -409.5954 -2.148797e-08 -9.136791e-09 -3.0894098e-08 -2.443302e-08 -409.5954 0 Loop time of 0.908066 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 = -409.594752429 -409.59539825 -409.59539825 Force two-norm initial, final = 0.356358 3.58071e-11 Force max component initial, final = 0.340484 2.64997e-11 Final line search alpha, max atom move = 1 2.64997e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76814 | 0.76814 | 0.76814 | 0.0 | 84.59 Neigh | 0.028507 | 0.028507 | 0.028507 | 0.0 | 3.14 Comm | 0.02713 | 0.02713 | 0.02713 | 0.0 | 2.99 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.03 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.09 Other | | 0.0832 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 1469047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469047 -409.5802 -409.5802 71.255259 2.4674021 -7.0170771 218.31545 -409.5802 0 1469100 -409.58039 -409.58039 3.3892587 3.0096885 5.6118331 1.5462545 -409.58039 0 1469200 -409.5804 -409.5804 -0.60033751 -0.63760727 -1.2586594 0.095254182 -409.5804 0 1469300 -409.5804 -409.5804 -0.47495742 -0.84583597 -0.68913263 0.11009634 -409.5804 0 1469400 -409.5804 -409.5804 0.003422616 -0.73255763 -0.13883658 0.88166206 -409.5804 0 1469500 -409.5804 -409.5804 0.012753692 0.010342665 0.015962236 0.011956176 -409.5804 0 1469600 -409.5804 -409.5804 0.00033266667 0.00011734586 0.00041203462 0.00046861952 -409.5804 0 1469700 -409.5804 -409.5804 2.8157569e-06 2.4157307e-06 7.9394833e-06 -1.9079434e-06 -409.5804 0 1469779 -409.5804 -409.5804 9.060764e-08 8.7629499e-08 8.2496481e-08 1.0169694e-07 -409.5804 0 Loop time of 0.807844 on 1 procs for 732 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.580197306 -409.580397979 -409.580397979 Force two-norm initial, final = 0.195916 1.38326e-10 Force max component initial, final = 0.18726 8.72292e-11 Final line search alpha, max atom move = 1 8.72292e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69423 | 0.69423 | 0.69423 | 0.0 | 85.94 Neigh | 0.014835 | 0.014835 | 0.014835 | 0.0 | 1.84 Comm | 0.023716 | 0.023716 | 0.023716 | 0.0 | 2.94 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.10 Other | | 0.07407 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469779 -409.5787 -409.5787 15.809412 15.009534 -8.4007566 40.819459 -409.5787 0 1469800 -409.57872 -409.57872 -8.3063975 -6.0908997 -7.0719117 -11.756381 -409.57872 0 1469900 -409.57872 -409.57872 -0.17725076 -0.40060966 -0.75207488 0.62093225 -409.57872 0 1470000 -409.57872 -409.57872 -0.31535317 -0.02717879 -0.71584174 -0.20303897 -409.57872 0 1470100 -409.57872 -409.57872 -0.10708129 -0.15671088 -0.21622735 0.05169435 -409.57872 0 1470200 -409.57872 -409.57872 0.0037362837 0.041561974 -0.0063833321 -0.023969791 -409.57872 0 1470300 -409.57872 -409.57872 -1.361288e-05 1.8750892e-05 1.1737777e-07 -5.970691e-05 -409.57872 0 1470400 -409.57872 -409.57872 -1.1384193e-05 -9.7394358e-06 -1.0175091e-05 -1.4238051e-05 -409.57872 0 1470500 -409.57872 -409.57872 -5.3805224e-09 1.5624651e-09 -1.3838015e-08 -3.866017e-09 -409.57872 0 1470600 -409.57872 -409.57872 -2.5258204e-10 5.6265537e-10 -2.6195451e-10 -1.058447e-09 -409.57872 0 1470604 -409.57872 -409.57872 -1.4744189e-09 -2.4205473e-09 -5.3939138e-10 -1.4633181e-09 -409.57872 0 Loop time of 0.843407 on 1 procs for 825 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.578703615 -409.57871853 -409.57871853 Force two-norm initial, final = 0.0410291 2.94011e-12 Force max component initial, final = 0.0350152 2.07637e-12 Final line search alpha, max atom move = 1 2.07637e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73785 | 0.73785 | 0.73785 | 0.0 | 87.48 Neigh | 0.0033782 | 0.0033782 | 0.0033782 | 0.0 | 0.40 Comm | 0.023886 | 0.023886 | 0.023886 | 0.0 | 2.83 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.10 Other | | 0.07728 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470604 -409.59024 -409.59024 -40.081289 22.276715 -9.3512085 -133.16937 -409.59024 0 1470700 -409.59033 -409.59033 -0.54038428 -0.37843921 -0.53663525 -0.70607837 -409.59033 0 1470800 -409.59033 -409.59033 0.010368551 -0.026082372 -0.053987438 0.11117546 -409.59033 0 1470900 -409.59033 -409.59033 0.00073625769 0.0013458698 0.00268689 -0.0018239867 -409.59033 0 1471000 -409.59033 -409.59033 0.00011987079 0.00011213593 0.00012855509 0.00011892135 -409.59033 0 1471100 -409.59033 -409.59033 1.4663319e-08 -1.7158732e-08 -2.4463103e-08 8.5611792e-08 -409.59033 0 1471122 -409.59033 -409.59033 -2.2913955e-08 -2.4145613e-08 -2.6779886e-08 -1.7816366e-08 -409.59033 0 Loop time of 0.559539 on 1 procs for 518 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.590239559 -409.590333018 -409.590333018 Force two-norm initial, final = 0.122796 3.60785e-11 Force max component initial, final = 0.114235 2.29715e-11 Final line search alpha, max atom move = 1 2.29715e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4793 | 0.4793 | 0.4793 | 0.0 | 85.66 Neigh | 0.011924 | 0.011924 | 0.011924 | 0.0 | 2.13 Comm | 0.016446 | 0.016446 | 0.016446 | 0.0 | 2.94 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.10 Other | | 0.05123 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471122 -409.61377 -409.61377 -93.325901 32.29031 -8.2928954 -303.97512 -409.61377 0 1471200 -409.61419 -409.61419 -10.568733 -2.3171972 5.3204607 -34.709464 -409.61419 0 1471300 -409.6142 -409.6142 -0.12132224 -0.14425607 -0.16828343 -0.051427216 -409.6142 0 1471400 -409.6142 -409.6142 -0.012788815 -0.043597727 -0.012365795 0.017597077 -409.6142 0 1471500 -409.6142 -409.6142 -0.0030149324 -0.010200224 -0.014263146 0.015418573 -409.6142 0 1471600 -409.6142 -409.6142 4.9765457e-06 3.5189292e-05 2.7157765e-05 -4.7417421e-05 -409.6142 0 1471694 -409.6142 -409.6142 2.2123356e-08 2.4641963e-08 1.8362328e-08 2.3365778e-08 -409.6142 0 Loop time of 0.650249 on 1 procs for 572 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.613770619 -409.614195513 -409.614195513 Force two-norm initial, final = 0.2753 4.98134e-11 Force max component initial, final = 0.260745 2.1135e-11 Final line search alpha, max atom move = 1 2.1135e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54216 | 0.54216 | 0.54216 | 0.0 | 83.38 Neigh | 0.028231 | 0.028231 | 0.028231 | 0.0 | 4.34 Comm | 0.01965 | 0.01965 | 0.01965 | 0.0 | 3.02 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.10 Other | | 0.05947 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 1471694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471694 -409.64822 -409.64822 -143.05312 54.672859 -8.0428447 -475.78938 -409.64822 0 1471700 -409.64894 -409.64894 66.889556 28.784771 138.58674 33.297159 -409.64894 0 1471800 -409.64922 -409.64922 4.2639265 7.3002854 6.4954699 -1.0039759 -409.64922 0 1471900 -409.64922 -409.64922 0.97165162 2.6710411 1.2004228 -0.95650906 -409.64922 0 1472000 -409.64922 -409.64922 0.42823085 -0.21415222 0.887538 0.61130678 -409.64922 0 1472100 -409.64922 -409.64922 0.98963066 0.70426026 1.3548819 0.90974983 -409.64922 0 1472200 -409.64922 -409.64922 0.094770085 0.12314054 0.053339363 0.10783035 -409.64922 0 1472300 -409.64922 -409.64922 0.0011740622 -0.0012882249 0.0035542831 0.0012561284 -409.64922 0 1472400 -409.64922 -409.64922 0.00022093514 0.00021263267 0.00022540275 0.00022476999 -409.64922 0 1472500 -409.64922 -409.64922 -7.9917286e-08 -1.8700306e-07 -4.6040068e-09 -4.8144788e-08 -409.64922 0 1472508 -409.64922 -409.64922 -3.5168326e-08 -7.5435104e-08 -6.4423617e-09 -2.3627511e-08 -409.64922 0 Loop time of 0.926069 on 1 procs for 814 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.648217704 -409.649220758 -409.649220758 Force two-norm initial, final = 0.429672 1.00277e-10 Force max component initial, final = 0.408088 6.46889e-11 Final line search alpha, max atom move = 1 6.46889e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78238 | 0.78238 | 0.78238 | 0.0 | 84.48 Neigh | 0.029375 | 0.029375 | 0.029375 | 0.0 | 3.17 Comm | 0.02783 | 0.02783 | 0.02783 | 0.0 | 3.01 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.09 Other | | 0.08543 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1472508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472508 -409.69344 -409.69344 -195.57676 80.728127 -12.92938 -654.52904 -409.69344 0 1472600 -409.69529 -409.69529 2.5601116 5.6328587 3.8808293 -1.8333533 -409.69529 0 1472700 -409.6953 -409.6953 0.10977593 -0.91204885 -1.963588 3.2049647 -409.6953 0 1472800 -409.6953 -409.6953 -0.03805293 -0.036400257 -0.050575506 -0.027183026 -409.6953 0 1472842 -409.6953 -409.6953 0.0036297873 -0.016467735 0.013904016 0.013453081 -409.6953 0 Loop time of 0.376226 on 1 procs for 334 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.693439903 -409.695297772 -409.695297772 Force two-norm initial, final = 0.589932 3.88897e-05 Force max component initial, final = 0.561316 1.41187e-05 Final line search alpha, max atom move = 1 1.41187e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30292 | 0.30292 | 0.30292 | 0.0 | 80.51 Neigh | 0.028658 | 0.028658 | 0.028658 | 0.0 | 7.62 Comm | 0.011939 | 0.011939 | 0.011939 | 0.0 | 3.17 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.11 Other | | 0.03224 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472842 -409.75036 -409.75036 -253.83437 95.456866 -22.137709 -834.82226 -409.75036 0 1472900 -409.75331 -409.75331 33.168986 29.805021 31.865122 37.836814 -409.75331 0 1473000 -409.75336 -409.75336 -0.33513138 -1.0480991 0.62432727 -0.58162235 -409.75336 0 1473100 -409.75336 -409.75336 -0.010210299 0.00033554798 0.027324214 -0.058290658 -409.75336 0 1473200 -409.75336 -409.75336 0.0039640647 0.0044443281 0.0059381693 0.0015096967 -409.75336 0 1473300 -409.75336 -409.75336 6.9613804e-05 1.700799e-05 0.00013416715 5.7666271e-05 -409.75336 0 1473400 -409.75336 -409.75336 1.4073114e-09 -6.9265812e-09 9.7679492e-09 1.3805662e-09 -409.75336 0 1473450 -409.75336 -409.75336 1.2757304e-07 1.0085224e-07 9.9626596e-08 1.8224029e-07 -409.75336 0 Loop time of 0.716763 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 = -409.750363349 -409.753362044 -409.753362044 Force two-norm initial, final = 0.750361 1.99206e-10 Force max component initial, final = 0.715795 1.56272e-10 Final line search alpha, max atom move = 1 1.56272e-10 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59575 | 0.59575 | 0.59575 | 0.0 | 83.12 Neigh | 0.033263 | 0.033263 | 0.033263 | 0.0 | 4.64 Comm | 0.021696 | 0.021696 | 0.021696 | 0.0 | 3.03 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.09 Other | | 0.06525 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1473450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473450 -409.82004 -409.82004 -304.60171 106.65356 -27.728776 -992.72991 -409.82004 0 1473500 -409.82419 -409.82419 23.59267 52.996996 24.620933 -6.8399186 -409.82419 0 1473600 -409.82431 -409.82431 -0.2517185 -2.5594464 -1.4022897 3.2065805 -409.82431 0 1473700 -409.82431 -409.82431 -1.5885653 0.66660319 -3.3724389 -2.0598602 -409.82431 0 1473800 -409.82431 -409.82431 -0.12084082 0.049560373 -0.39025523 -0.021827616 -409.82431 0 1473900 -409.82431 -409.82431 -0.022582134 -0.025158285 -0.018613447 -0.02397467 -409.82431 0 1473902 -409.82431 -409.82431 -0.00018075703 0.00029579288 -0.001276822 0.00043875804 -409.82431 0 Loop time of 0.515794 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 = -409.820036579 -409.824311494 -409.824311494 Force two-norm initial, final = 0.891275 2.53378e-06 Force max component initial, final = 0.850973 1.09418e-06 Final line search alpha, max atom move = 1 1.09418e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40919 | 0.40919 | 0.40919 | 0.0 | 79.33 Neigh | 0.045677 | 0.045677 | 0.045677 | 0.0 | 8.86 Comm | 0.016592 | 0.016592 | 0.016592 | 0.0 | 3.22 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.11 Other | | 0.04369 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 1473902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473902 -409.90218 -409.90218 -335.57091 121.71252 -25.059608 -1103.3657 -409.90218 0 1474000 -409.90753 -409.90753 -11.806068 -50.320688 -9.0777655 23.98025 -409.90753 0 1474100 -409.90759 -409.90759 -12.215481 -5.998144 -12.409341 -18.238959 -409.90759 0 1474200 -409.90759 -409.90759 0.20646941 -0.030016852 0.38195591 0.26746917 -409.90759 0 1474300 -409.90759 -409.90759 0.0074139323 0.12580559 -0.081481111 -0.022082685 -409.90759 0 1474318 -409.90759 -409.90759 0.0045892306 0.028764228 -0.029517385 0.014520848 -409.90759 0 Loop time of 0.520082 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 = -409.90217588 -409.907591379 -409.907591379 Force two-norm initial, final = 0.991817 6.94722e-05 Force max component initial, final = 0.945526 2.52871e-05 Final line search alpha, max atom move = 1 2.52871e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40489 | 0.40489 | 0.40489 | 0.0 | 77.85 Neigh | 0.05264 | 0.05264 | 0.05264 | 0.0 | 10.12 Comm | 0.017016 | 0.017016 | 0.017016 | 0.0 | 3.27 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.09 Other | | 0.04499 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1474318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474318 -409.9945 -409.9945 -350.62167 127.66325 -19.334615 -1160.1936 -409.9945 0 1474400 -410.00068 -410.00068 -48.954347 -62.006306 -9.2190865 -75.637648 -410.00068 0 1474500 -410.00073 -410.00073 1.9816063 2.0806208 1.4666429 2.3975551 -410.00073 0 1474600 -410.00073 -410.00073 0.21665392 -0.34765119 -0.74886272 1.7464757 -410.00073 0 1474700 -410.00073 -410.00073 0.025774165 0.024085623 0.18300564 -0.12976876 -410.00073 0 1474800 -410.00073 -410.00073 -0.082610528 -0.10891317 -0.057309403 -0.081609013 -410.00073 0 1474900 -410.00073 -410.00073 0.0017550367 -0.023967133 0.0093637358 0.019868507 -410.00073 0 1475000 -410.00073 -410.00073 0.0012341733 0.014562441 -0.0028420998 -0.0080178217 -410.00073 0 1475100 -410.00073 -410.00073 -0.00017289861 -0.00018680653 -0.0001547738 -0.0001771155 -410.00073 0 1475200 -410.00073 -410.00073 2.3761567e-09 6.2741856e-08 -8.5277313e-08 2.9663928e-08 -410.00073 0 1475249 -410.00073 -410.00073 -1.0262161e-08 -8.7868676e-09 -1.3433735e-08 -8.5658803e-09 -410.00073 0 Loop time of 1.00933 on 1 procs for 931 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.994500515 -410.000733284 -410.000733284 Force two-norm initial, final = 1.04511 1.98693e-11 Force max component initial, final = 0.993902 1.15047e-11 Final line search alpha, max atom move = 1 1.15047e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84905 | 0.84905 | 0.84905 | 0.0 | 84.12 Neigh | 0.037004 | 0.037004 | 0.037004 | 0.0 | 3.67 Comm | 0.030982 | 0.030982 | 0.030982 | 0.0 | 3.07 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.09 Other | | 0.09121 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475249 -410.09316 -410.09316 -359.82048 105.04836 -15.620203 -1168.8896 -410.09316 0 1475300 -410.09962 -410.09962 8.441682 16.820912 17.53066 -9.0265259 -410.09962 0 1475400 -410.0998 -410.0998 -2.1244379 1.4512344 -3.8157503 -4.0087977 -410.0998 0 1475500 -410.0998 -410.0998 -1.3898943 -0.71960801 -2.3921142 -1.0579605 -410.0998 0 1475600 -410.0998 -410.0998 -0.15370128 -0.24227915 0.11286428 -0.33168897 -410.0998 0 1475700 -410.0998 -410.0998 -0.014355155 -0.06402394 0.015945294 0.0050131808 -410.0998 0 1475800 -410.0998 -410.0998 4.2622147e-05 0.00073835512 -0.00052568129 -8.4807396e-05 -410.0998 0 1475900 -410.0998 -410.0998 1.4471713e-05 1.0253162e-05 1.9861486e-05 1.3300491e-05 -410.0998 0 1476000 -410.0998 -410.0998 8.9209973e-09 7.2487975e-08 -4.0197775e-08 -5.5272079e-09 -410.0998 0 1476021 -410.0998 -410.0998 -2.7023984e-09 -1.9165193e-08 -9.7553648e-10 1.2033535e-08 -410.0998 0 Loop time of 0.869852 on 1 procs for 772 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.093160621 -410.099797201 -410.099797201 Force two-norm initial, final = 1.05392 2.33265e-11 Force max component initial, final = 1.00103 1.6404e-11 Final line search alpha, max atom move = 1 1.6404e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72295 | 0.72295 | 0.72295 | 0.0 | 83.11 Neigh | 0.040689 | 0.040689 | 0.040689 | 0.0 | 4.68 Comm | 0.026667 | 0.026667 | 0.026667 | 0.0 | 3.07 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.10 Other | | 0.07855 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1476021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476021 -410.19309 -410.19309 -357.97243 59.622085 -6.3779652 -1127.1614 -410.19309 0 1476100 -410.19951 -410.19951 4.4114752 7.3699011 -13.553507 19.418032 -410.19951 0 1476200 -410.19956 -410.19956 -0.22116502 -0.0083963767 -0.061737952 -0.59336072 -410.19956 0 1476300 -410.19956 -410.19956 -1.3121881 0.70340164 -1.8062315 -2.8337345 -410.19956 0 1476400 -410.19956 -410.19956 0.22213394 0.40695494 0.20734316 0.052103716 -410.19956 0 1476500 -410.19956 -410.19956 -0.022715017 -0.026931456 -0.033556157 -0.0076574365 -410.19956 0 1476600 -410.19956 -410.19956 0.0068454717 0.0065502164 0.0074017894 0.0065844092 -410.19956 0 1476700 -410.19956 -410.19956 -0.00092145203 -0.0018062802 -0.0010704453 0.00011236937 -410.19956 0 1476800 -410.19956 -410.19956 -2.9430149e-09 -1.1352201e-06 5.8404466e-07 5.4234643e-07 -410.19956 0 1476804 -410.19956 -410.19956 9.4264308e-07 8.2910219e-06 3.0397995e-06 -8.5028922e-06 -410.19956 0 Loop time of 0.826426 on 1 procs for 783 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.193089283 -410.199556285 -410.199556285 Force two-norm initial, final = 1.01656 1.05615e-08 Force max component initial, final = 0.964981 7.28099e-09 Final line search alpha, max atom move = 1 7.28099e-09 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68641 | 0.68641 | 0.68641 | 0.0 | 83.06 Neigh | 0.042136 | 0.042136 | 0.042136 | 0.0 | 5.10 Comm | 0.025108 | 0.025108 | 0.025108 | 0.0 | 3.04 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.10 Other | | 0.07181 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 87 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476804 -410.28781 -410.28781 -334.2096 4.9627185 18.931188 -1026.5227 -410.28781 0 1476900 -410.29336 -410.29336 5.7808414 15.02854 10.972115 -8.6581314 -410.29336 0 1477000 -410.29339 -410.29339 0.76303639 0.56297862 0.93391962 0.79221094 -410.29339 0 1477100 -410.29339 -410.29339 -0.13232025 -0.0083492234 -0.16688367 -0.22172787 -410.29339 0 1477200 -410.29339 -410.29339 -0.00048379952 0.00411278 0.008428833 -0.013993011 -410.29339 0 1477300 -410.29339 -410.29339 -0.00069773848 0.0014496927 -0.0019693063 -0.0015736018 -410.29339 0 1477400 -410.29339 -410.29339 -2.8637581e-05 -1.9496504e-05 -1.1081279e-05 -5.5334959e-05 -410.29339 0 1477500 -410.29339 -410.29339 -2.3425873e-06 -1.5937697e-06 -2.7422143e-06 -2.6917778e-06 -410.29339 0 1477600 -410.29339 -410.29339 -3.6074646e-09 -4.4615612e-09 1.2981553e-09 -7.6589879e-09 -410.29339 0 1477628 -410.29339 -410.29339 2.5514267e-09 1.6256136e-10 5.621663e-09 1.8700558e-09 -410.29339 0 Loop time of 0.93383 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 = -410.287810157 -410.293388887 -410.293388887 Force two-norm initial, final = 0.926752 6.21554e-12 Force max component initial, final = 0.878553 4.80986e-12 Final line search alpha, max atom move = 1 4.80986e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77568 | 0.77568 | 0.77568 | 0.0 | 83.06 Neigh | 0.043604 | 0.043604 | 0.043604 | 0.0 | 4.67 Comm | 0.028337 | 0.028337 | 0.028337 | 0.0 | 3.03 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.10 Other | | 0.08515 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1477628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477628 -410.36969 -410.36969 -283.60256 -55.656899 62.367997 -857.51877 -410.36969 0 1477700 -410.37366 -410.37366 -11.704709 -21.198802 4.5619481 -18.477271 -410.37366 0 1477800 -410.3737 -410.3737 2.0265886 0.62296579 5.0574655 0.3993344 -410.3737 0 1477900 -410.3737 -410.3737 1.0713218 0.62735105 2.5473897 0.039224694 -410.3737 0 1478000 -410.3737 -410.3737 -0.17110817 -0.20088597 0.062245646 -0.37468419 -410.3737 0 1478100 -410.3737 -410.3737 -0.039913529 -0.031241531 -0.042251851 -0.046247206 -410.3737 0 1478200 -410.3737 -410.3737 8.5247194e-07 -2.8509264e-06 7.3509329e-06 -1.9425907e-06 -410.3737 0 1478300 -410.3737 -410.3737 9.3224925e-07 9.877067e-07 7.3247376e-07 1.0765673e-06 -410.3737 0 1478391 -410.3737 -410.3737 4.2963523e-10 -2.1443231e-10 3.9916775e-10 1.1041702e-09 -410.3737 0 Loop time of 0.880822 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 = energy tolerance Energy initial, next-to-last, final = -410.369686755 -410.373704287 -410.373704287 Force two-norm initial, final = 0.778713 1.70499e-12 Force max component initial, final = 0.733707 9.44923e-13 Final line search alpha, max atom move = 1 9.44923e-13 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73892 | 0.73892 | 0.73892 | 0.0 | 83.89 Neigh | 0.032882 | 0.032882 | 0.032882 | 0.0 | 3.73 Comm | 0.026455 | 0.026455 | 0.026455 | 0.0 | 3.00 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.10 Other | | 0.08153 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 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 : 1478391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478391 -410.4311 -410.4311 -206.81734 -121.62193 119.19962 -618.02971 -410.4311 0 1478400 -410.43276 -410.43276 -347.74776 -218.86953 -285.67213 -538.70163 -410.43276 0 1478500 -410.43326 -410.43326 -16.510144 -16.886183 -8.2364514 -24.407797 -410.43326 0 1478600 -410.43327 -410.43327 0.23843052 0.6392107 0.708485 -0.63240416 -410.43327 0 1478700 -410.43327 -410.43327 0.29029221 0.24226025 0.54928787 0.079328512 -410.43327 0 1478800 -410.43327 -410.43327 0.23025816 0.12470116 0.4613176 0.10475572 -410.43327 0 1478900 -410.43327 -410.43327 0.03578753 -0.03857119 -0.052517227 0.19845101 -410.43327 0 1479000 -410.43327 -410.43327 0.060078122 0.051959729 0.076739153 0.051535482 -410.43327 0 1479100 -410.43327 -410.43327 -0.0013908707 -0.00073439504 -0.0013731202 -0.0020650968 -410.43327 0 1479200 -410.43327 -410.43327 -3.991724e-05 -3.4923845e-05 -3.8879059e-05 -4.5948815e-05 -410.43327 0 1479300 -410.43327 -410.43327 5.0525089e-10 -4.0042708e-09 8.9729021e-10 4.6227333e-09 -410.43327 0 1479345 -410.43327 -410.43327 -5.068889e-09 -1.0862753e-08 -2.4017171e-09 -1.9421965e-09 -410.43327 0 Loop time of 1.02529 on 1 procs for 954 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.431102316 -410.43326778 -410.43326778 Force two-norm initial, final = 0.578899 1.0567e-11 Force max component initial, final = 0.528675 9.29054e-12 Final line search alpha, max atom move = 1 9.29054e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87349 | 0.87349 | 0.87349 | 0.0 | 85.19 Neigh | 0.027205 | 0.027205 | 0.027205 | 0.0 | 2.65 Comm | 0.030223 | 0.030223 | 0.030223 | 0.0 | 2.95 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.09 Other | | 0.09322 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479345 -410.46647 -410.46647 -112.37644 -188.67902 180.12406 -328.57434 -410.46647 0 1479400 -410.46714 -410.46714 -0.49382075 3.7630043 -2.9666529 -2.2778137 -410.46714 0 1479500 -410.46716 -410.46716 -1.3606362 -2.2145739 -2.6456526 0.77831805 -410.46716 0 1479600 -410.46716 -410.46716 0.56819035 0.72826017 0.3174956 0.65881529 -410.46716 0 1479700 -410.46716 -410.46716 -0.025013682 -0.02597226 -0.024883801 -0.024184984 -410.46716 0 1479719 -410.46716 -410.46716 -0.016823801 -0.013601645 -0.0035565333 -0.033313223 -410.46716 0 Loop time of 0.429082 on 1 procs for 374 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.466470142 -410.467155874 -410.467155874 Force two-norm initial, final = 0.373828 3.11575e-05 Force max component initial, final = 0.281023 2.84943e-05 Final line search alpha, max atom move = 1 2.84943e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35588 | 0.35588 | 0.35588 | 0.0 | 82.94 Neigh | 0.020555 | 0.020555 | 0.020555 | 0.0 | 4.79 Comm | 0.013228 | 0.013228 | 0.013228 | 0.0 | 3.08 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.10 Other | | 0.03889 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 1479719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479719 -410.47428 -410.47428 -17.259738 -250.80966 233.31849 -34.288047 -410.47428 0 1479800 -410.47437 -410.47437 -2.1012127 4.6067388 -5.0565062 -5.8538707 -410.47437 0 1479900 -410.47437 -410.47437 -0.40696982 -0.14037101 -0.0096782424 -1.0708602 -410.47437 0 1480000 -410.47437 -410.47437 -0.032606172 0.085140051 -0.043842521 -0.13911605 -410.47437 0 1480100 -410.47437 -410.47437 0.00055533239 0.00038378335 0.01058723 -0.0093050158 -410.47437 0 1480200 -410.47437 -410.47437 -0.00034686597 -0.00044330111 -0.0004382852 -0.0001590116 -410.47437 0 1480300 -410.47437 -410.47437 -5.5804962e-08 -4.2440845e-08 -5.2682036e-08 -7.2292006e-08 -410.47437 0 1480372 -410.47437 -410.47437 -5.9456441e-09 -1.2366911e-08 -6.9916032e-09 1.5215824e-09 -410.47437 0 Loop time of 0.687897 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 = -410.474284693 -410.474369783 -410.474369783 Force two-norm initial, final = 0.295749 4.63013e-11 Force max component initial, final = 0.214494 1.05783e-11 Final line search alpha, max atom move = 1 1.05783e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59837 | 0.59837 | 0.59837 | 0.0 | 86.99 Neigh | 0.0040622 | 0.0040622 | 0.0040622 | 0.0 | 0.59 Comm | 0.01987 | 0.01987 | 0.01987 | 0.0 | 2.89 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.10 Other | | 0.06475 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19754 ave 19754 max 19754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19754 Ave neighs/atom = 170.293 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 : 1480372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480372 -410.45765 -410.45765 59.859537 -302.84363 268.28932 214.13292 -410.45765 0 1480400 -410.45794 -410.45794 4.0042331 9.0963969 0.40277743 2.5135249 -410.45794 0 1480500 -410.45795 -410.45795 0.42386668 0.54509809 0.48998588 0.23651607 -410.45795 0 1480600 -410.45795 -410.45795 0.43853232 0.15028092 0.48892506 0.67639098 -410.45795 0 1480700 -410.45795 -410.45795 0.26829628 0.26962056 0.1692616 0.36600669 -410.45795 0 1480800 -410.45795 -410.45795 0.012547818 0.012725687 0.013095707 0.011822061 -410.45795 0 1480900 -410.45795 -410.45795 3.774587e-06 -7.4362549e-05 -5.6764496e-05 0.00014245081 -410.45795 0 1481000 -410.45795 -410.45795 1.4338929e-06 1.6193414e-06 1.779813e-06 9.0252427e-07 -410.45795 0 1481100 -410.45795 -410.45795 3.0897519e-09 6.5049833e-09 7.8627547e-10 1.9779968e-09 -410.45795 0 1481134 -410.45795 -410.45795 1.7672456e-09 4.3183164e-09 -6.9042548e-09 7.8876752e-09 -410.45795 0 Loop time of 0.791719 on 1 procs for 762 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.457649949 -410.457952339 -410.457952339 Force two-norm initial, final = 0.39659 1.14797e-11 Force max component initial, final = 0.258991 6.74507e-12 Final line search alpha, max atom move = 1 6.74507e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6853 | 0.6853 | 0.6853 | 0.0 | 86.56 Neigh | 0.0099339 | 0.0099339 | 0.0099339 | 0.0 | 1.25 Comm | 0.022811 | 0.022811 | 0.022811 | 0.0 | 2.88 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.10 Other | | 0.07273 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19770 ave 19770 max 19770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19770 Ave neighs/atom = 170.431 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481134 -410.42275 -410.42275 110.80716 -337.32934 281.10669 388.64413 -410.42275 0 1481200 -410.4236 -410.4236 11.327073 30.077971 14.037135 -10.133885 -410.4236 0 1481300 -410.4236 -410.4236 0.76472331 0.39305224 0.97900021 0.92211748 -410.4236 0 1481400 -410.4236 -410.4236 -0.09738394 -0.14735783 0.24537612 -0.39017011 -410.4236 0 1481500 -410.4236 -410.4236 0.0014956252 0.0029275588 0.0029060317 -0.0013467151 -410.4236 0 1481600 -410.4236 -410.4236 -4.496738e-05 0.00060431492 0.0010753104 -0.0018145274 -410.4236 0 1481700 -410.4236 -410.4236 -3.4408234e-07 -4.9044776e-07 -1.9653797e-07 -3.4526129e-07 -410.4236 0 1481800 -410.4236 -410.4236 -1.3221063e-09 -2.9502808e-08 1.8347137e-08 7.1893523e-09 -410.4236 0 1481852 -410.4236 -410.4236 2.5873849e-10 -1.3713671e-08 2.6402319e-09 1.1849655e-08 -410.4236 0 Loop time of 0.76451 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.422746067 -410.423604296 -410.423604296 Force two-norm initial, final = 0.515171 1.5872e-11 Force max component initial, final = 0.332381 1.17329e-11 Final line search alpha, max atom move = 1 1.17329e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65911 | 0.65911 | 0.65911 | 0.0 | 86.21 Neigh | 0.012013 | 0.012013 | 0.012013 | 0.0 | 1.57 Comm | 0.022349 | 0.022349 | 0.022349 | 0.0 | 2.92 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.10 Other | | 0.07012 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19762 ave 19762 max 19762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19762 Ave neighs/atom = 170.362 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 : 1481852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481852 -410.46471 -410.46471 -117.88749 -14.236469 68.43912 -407.86513 -410.46471 0 1481900 -410.46567 -410.46567 2.8042898 3.0546265 2.927741 2.4305019 -410.46567 0 1482000 -410.46569 -410.46569 -3.5231584 -2.1614912 -4.4073607 -4.0006231 -410.46569 0 1482100 -410.46569 -410.46569 0.12291909 -1.188224 2.0594133 -0.50243209 -410.46569 0 1482200 -410.46569 -410.46569 -0.0027832266 0.0020019327 -0.0054379795 -0.0049136332 -410.46569 0 1482300 -410.46569 -410.46569 1.0036512e-05 0.00029080322 -0.00039802874 0.00013733506 -410.46569 0 1482400 -410.46569 -410.46569 4.62459e-08 -3.4981915e-08 1.3734954e-07 3.6370072e-08 -410.46569 0 1482500 -410.46569 -410.46569 3.2034132e-10 -6.3739937e-11 -2.329745e-09 3.3545089e-09 -410.46569 0 1482569 -410.46569 -410.46569 1.5492323e-09 -1.509856e-09 7.2893628e-09 -1.1318098e-09 -410.46569 0 Loop time of 0.773976 on 1 procs for 717 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 = -410.464714497 -410.465692193 -410.465692193 Force two-norm initial, final = 0.376523 7.32229e-12 Force max component initial, final = 0.348846 6.2334e-12 Final line search alpha, max atom move = 1 6.2334e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66216 | 0.66216 | 0.66216 | 0.0 | 85.55 Neigh | 0.018247 | 0.018247 | 0.018247 | 0.0 | 2.36 Comm | 0.022444 | 0.022444 | 0.022444 | 0.0 | 2.90 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.10 Other | | 0.07025 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 Neighbor list builds = 33 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 : 1482569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482569 -410.42383 -410.42383 123.60819 -357.63572 301.01763 427.44266 -410.42383 0 1482600 -410.42483 -410.42483 9.8953006 8.65354 7.8245894 13.207772 -410.42483 0 1482700 -410.42489 -410.42489 -0.027924832 -0.022345346 0.10291893 -0.16434808 -410.42489 0 1482800 -410.42489 -410.42489 0.012196339 0.011570185 0.011900676 0.013118158 -410.42489 0 1482900 -410.42489 -410.42489 0.0054860013 0.0053977799 0.0040055414 0.0070546825 -410.42489 0 1483000 -410.42489 -410.42489 -2.254744e-06 5.784207e-06 -4.6454608e-06 -7.9029782e-06 -410.42489 0 1483080 -410.42489 -410.42489 7.3515999e-10 4.3472417e-09 -1.2602812e-09 -8.8148049e-10 -410.42489 0 Loop time of 0.563289 on 1 procs for 511 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.423833756 -410.424890183 -410.424890183 Force two-norm initial, final = 0.557827 5.1217e-12 Force max component initial, final = 0.365559 3.71936e-12 Final line search alpha, max atom move = 1 3.71936e-12 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.475 | 0.475 | 0.475 | 0.0 | 84.33 Neigh | 0.020117 | 0.020117 | 0.020117 | 0.0 | 3.57 Comm | 0.016948 | 0.016948 | 0.016948 | 0.0 | 3.01 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.09 Other | | 0.0506 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483080 -410.3767 -410.3767 146.28483 -324.5353 276.39978 486.99002 -410.3767 0 1483100 -410.37791 -410.37791 28.016498 91.118459 -71.898302 64.829336 -410.37791 0 1483200 -410.378 -410.378 -0.15253844 0.14277336 0.99194468 -1.5923334 -410.378 0 1483300 -410.378 -410.378 -0.24785782 1.6767759 -1.2409667 -1.1793827 -410.378 0 1483400 -410.378 -410.378 0.78619431 0.46469218 0.74423466 1.1496561 -410.378 0 1483500 -410.378 -410.378 -0.15613697 -0.44577466 0.0014962495 -0.024132499 -410.378 0 1483600 -410.378 -410.378 -0.0012369607 2.7783334e-05 -0.0029583135 -0.00078035183 -410.378 0 1483700 -410.378 -410.378 -8.765677e-06 -1.5158981e-05 -4.244791e-06 -6.8932588e-06 -410.378 0 1483800 -410.378 -410.378 -6.0792571e-08 -1.4924402e-07 -4.9685677e-08 1.6551985e-08 -410.378 0 1483863 -410.378 -410.378 -1.2129265e-08 -2.1914863e-08 9.6717398e-09 -2.4144671e-08 -410.378 0 Loop time of 0.851125 on 1 procs for 783 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.37669946 -410.377998868 -410.377998868 Force two-norm initial, final = 0.57357 4.12518e-11 Force max component initial, final = 0.416521 2.06484e-11 Final line search alpha, max atom move = 1 2.06484e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7251 | 0.7251 | 0.7251 | 0.0 | 85.19 Neigh | 0.022579 | 0.022579 | 0.022579 | 0.0 | 2.65 Comm | 0.025059 | 0.025059 | 0.025059 | 0.0 | 2.94 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.09 Other | | 0.07744 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 1483863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483863 -410.32972 -410.32972 167.46314 -242.01087 240.73065 503.66963 -410.32972 0 1483900 -410.33097 -410.33097 11.309403 3.5333589 6.656865 23.737986 -410.33097 0 1484000 -410.33102 -410.33102 -1.1510227 -0.7926499 -0.90220112 -1.7582171 -410.33102 0 1484100 -410.33102 -410.33102 -0.029721731 0.022291094 -0.29358142 0.18212513 -410.33102 0 1484200 -410.33102 -410.33102 8.0896525e-05 0.00044514674 0.00061926381 -0.00082172097 -410.33102 0 1484300 -410.33102 -410.33102 -7.4755604e-09 -9.1867281e-08 -6.5867254e-08 1.3530785e-07 -410.33102 0 1484369 -410.33102 -410.33102 3.1934425e-08 1.0463914e-07 -1.4097942e-08 5.2620726e-09 -410.33102 0 Loop time of 0.563496 on 1 procs for 506 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.329718849 -410.331015517 -410.331015517 Force two-norm initial, final = 0.541741 9.1019e-11 Force max component initial, final = 0.430832 8.95363e-11 Final line search alpha, max atom move = 1 8.95363e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46792 | 0.46792 | 0.46792 | 0.0 | 83.04 Neigh | 0.027806 | 0.027806 | 0.027806 | 0.0 | 4.93 Comm | 0.017028 | 0.017028 | 0.017028 | 0.0 | 3.02 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.10 Other | | 0.05011 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19762 ave 19762 max 19762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19762 Ave neighs/atom = 170.362 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 : 1484369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484369 -410.28761 -410.28761 185.90363 -122.03996 198.67949 481.07136 -410.28761 0 1484400 -410.28864 -410.28864 -0.3305613 -69.890353 -17.356845 86.255514 -410.28864 0 1484500 -410.28871 -410.28871 3.3462894 1.8075025 4.9379947 3.293371 -410.28871 0 1484600 -410.28871 -410.28871 0.23637864 0.35846364 0.12895367 0.2217186 -410.28871 0 1484700 -410.28871 -410.28871 0.040596003 -0.0011556734 0.068012047 0.054931634 -410.28871 0 1484800 -410.28871 -410.28871 -4.3167444e-07 -1.686874e-05 2.2974435e-07 1.5343972e-05 -410.28871 0 1484900 -410.28871 -410.28871 -1.9228258e-08 2.8751586e-08 -1.6220772e-07 7.5771358e-08 -410.28871 0 1484948 -410.28871 -410.28871 5.0357512e-09 4.9968764e-09 5.6584012e-09 4.4519761e-09 -410.28871 0 Loop time of 0.618816 on 1 procs for 579 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.28760849 -410.288706182 -410.288706182 Force two-norm initial, final = 0.477503 9.97258e-12 Force max component initial, final = 0.411552 4.84111e-12 Final line search alpha, max atom move = 1 4.84111e-12 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52373 | 0.52373 | 0.52373 | 0.0 | 84.63 Neigh | 0.021346 | 0.021346 | 0.021346 | 0.0 | 3.45 Comm | 0.01831 | 0.01831 | 0.01831 | 0.0 | 2.96 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.10 Other | | 0.0547 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1484948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484948 -410.2537 -410.2537 189.65264 -1.8013078 152.65778 418.10145 -410.2537 0 1485000 -410.25445 -410.25445 -3.5758657 -2.332046 -7.469315 -0.92623611 -410.25445 0 1485100 -410.25447 -410.25447 0.032479073 0.091100537 0.19277691 -0.18644023 -410.25447 0 1485200 -410.25447 -410.25447 -0.35614455 -0.098210431 -0.38385222 -0.586371 -410.25447 0 1485300 -410.25447 -410.25447 -0.0093902189 -0.0025250335 0.025203433 -0.050849056 -410.25447 0 1485400 -410.25447 -410.25447 5.1533892e-05 -0.00034632295 0.00059857024 -9.7645619e-05 -410.25447 0 1485500 -410.25447 -410.25447 -1.9077936e-06 -5.8430421e-05 -4.9647699e-05 0.00010235474 -410.25447 0 1485600 -410.25447 -410.25447 -1.5292072e-07 -1.1426977e-07 -1.7346615e-07 -1.7102622e-07 -410.25447 0 1485679 -410.25447 -410.25447 -6.0284301e-09 -4.8661745e-09 -4.8026101e-09 -8.4165057e-09 -410.25447 0 Loop time of 0.802285 on 1 procs for 731 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.253697178 -410.254470799 -410.254470799 Force two-norm initial, final = 0.397329 1.21194e-11 Force max component initial, final = 0.357731 7.20107e-12 Final line search alpha, max atom move = 1 7.20107e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68398 | 0.68398 | 0.68398 | 0.0 | 85.25 Neigh | 0.019937 | 0.019937 | 0.019937 | 0.0 | 2.48 Comm | 0.023917 | 0.023917 | 0.023917 | 0.0 | 2.98 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.10 Other | | 0.07356 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485679 -410.23017 -410.23017 161.07693 66.337057 101.53439 315.35935 -410.23017 0 1485700 -410.23053 -410.23053 -10.861064 -10.438414 -5.4636494 -16.681129 -410.23053 0 1485800 -410.23058 -410.23058 3.4395251 -1.6476296 1.0292636 10.936941 -410.23058 0 1485900 -410.23058 -410.23058 -0.51389932 -0.76338358 -1.3787667 0.60045233 -410.23058 0 1486000 -410.23058 -410.23058 -0.36102571 -0.091339942 -0.54128932 -0.45044787 -410.23058 0 1486100 -410.23058 -410.23058 0.0043790191 0.0011686612 0.0034189594 0.0085494367 -410.23058 0 1486200 -410.23058 -410.23058 3.1657056e-06 -2.8290995e-05 3.6187129e-05 1.6009826e-06 -410.23058 0 1486300 -410.23058 -410.23058 4.3556585e-07 -1.1205924e-07 2.0879889e-07 1.2099579e-06 -410.23058 0 1486396 -410.23058 -410.23058 -2.8474847e-09 6.0311738e-08 7.6006805e-09 -7.6454872e-08 -410.23058 0 Loop time of 0.764283 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.230173852 -410.230579963 -410.230579963 Force two-norm initial, final = 0.299856 8.39896e-11 Force max component initial, final = 0.269862 6.5425e-11 Final line search alpha, max atom move = 1 6.5425e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64888 | 0.64888 | 0.64888 | 0.0 | 84.90 Neigh | 0.023534 | 0.023534 | 0.023534 | 0.0 | 3.08 Comm | 0.02242 | 0.02242 | 0.02242 | 0.0 | 2.93 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.10 Other | | 0.06855 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1486396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486396 -410.21826 -410.21826 95.133797 58.975034 44.090795 182.33556 -410.21826 0 1486400 -410.21831 -410.21831 -55.313897 -202.15522 -74.949899 111.16343 -410.21831 0 1486500 -410.21838 -410.21838 -0.091988314 -0.19037196 1.7160518 -1.8016448 -410.21838 0 1486600 -410.21838 -410.21838 -0.079408821 -0.50082928 0.19170725 0.070895566 -410.21838 0 1486700 -410.21838 -410.21838 -0.0017122428 -0.017101416 0.0069003436 0.0050643445 -410.21838 0 1486800 -410.21838 -410.21838 0.0032077141 0.0040246871 0.0037937268 0.0018047285 -410.21838 0 1486826 -410.21838 -410.21838 -4.5961357e-07 6.492557e-09 -1.4017472e-06 1.6413966e-08 -410.21838 0 Loop time of 0.474384 on 1 procs for 430 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.218263602 -410.218376689 -410.218376689 Force two-norm initial, final = 0.172657 5.54388e-09 Force max component initial, final = 0.156049 1.19978e-09 Final line search alpha, max atom move = 0.5 5.99888e-10 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40456 | 0.40456 | 0.40456 | 0.0 | 85.28 Neigh | 0.01178 | 0.01178 | 0.01178 | 0.0 | 2.48 Comm | 0.013958 | 0.013958 | 0.013958 | 0.0 | 2.94 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.10 Other | | 0.04354 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1486826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486826 -410.21821 -410.21821 7.6951222 5.0107478 -16.370725 34.445344 -410.21821 0 1486900 -410.21823 -410.21823 -3.2615309 -3.7721061 -2.8519874 -3.1604991 -410.21823 0 1487000 -410.21823 -410.21823 -0.23624951 -0.42403896 0.0061172483 -0.29082682 -410.21823 0 1487100 -410.21823 -410.21823 0.028464127 0.091522689 -0.07391758 0.067787271 -410.21823 0 1487200 -410.21823 -410.21823 -0.18955386 -0.20249916 -0.18879294 -0.17736947 -410.21823 0 1487300 -410.21823 -410.21823 -0.0010362122 -0.0010095387 -0.0011805688 -0.0009185292 -410.21823 0 1487332 -410.21823 -410.21823 -8.8971312e-05 1.4067124e-05 -7.1345242e-05 -0.00020963582 -410.21823 0 Loop time of 0.528005 on 1 procs for 506 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.218213699 -410.218228457 -410.218228457 Force two-norm initial, final = 0.037147 1.91214e-07 Force max component initial, final = 0.0294816 1.79423e-07 Final line search alpha, max atom move = 1 1.79423e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46203 | 0.46203 | 0.46203 | 0.0 | 87.50 Neigh | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.15 Comm | 0.015046 | 0.015046 | 0.015046 | 0.0 | 2.85 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.10 Other | | 0.04951 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1487332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487332 -410.22942 -410.22942 -73.186307 -33.713756 -72.916532 -112.92863 -410.22942 0 1487400 -410.22957 -410.22957 -3.5026071 -4.9334023 -2.6566178 -2.9178011 -410.22957 0 1487500 -410.22957 -410.22957 -0.12232632 -0.050073752 0.14102851 -0.45793371 -410.22957 0 1487600 -410.22957 -410.22957 -0.37524855 -0.43503659 -0.13521431 -0.55549475 -410.22957 0 1487700 -410.22957 -410.22957 -0.0002048695 -0.017690308 0.0055084477 0.011567252 -410.22957 0 1487800 -410.22957 -410.22957 0.0078856552 0.015708428 -0.0030331759 0.010981713 -410.22957 0 1487900 -410.22957 -410.22957 -4.7275929e-06 3.2884213e-06 6.6151763e-06 -2.4086376e-05 -410.22957 0 1488000 -410.22957 -410.22957 -2.8699774e-07 -2.6505772e-06 -2.8552252e-06 4.6448092e-06 -410.22957 0 1488100 -410.22957 -410.22957 1.3989229e-09 2.7179336e-08 -3.0149815e-08 7.1672474e-09 -410.22957 0 1488157 -410.22957 -410.22957 -9.6175222e-09 -8.1104274e-09 -1.2079449e-08 -8.6626902e-09 -410.22957 0 Loop time of 0.899033 on 1 procs for 825 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.229418164 -410.229566073 -410.229566073 Force two-norm initial, final = 0.130757 1.59305e-11 Force max component initial, final = 0.0966554 1.03383e-11 Final line search alpha, max atom move = 1 1.03383e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78136 | 0.78136 | 0.78136 | 0.0 | 86.91 Neigh | 0.0065615 | 0.0065615 | 0.0065615 | 0.0 | 0.73 Comm | 0.026116 | 0.026116 | 0.026116 | 0.0 | 2.90 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.10 Other | | 0.08392 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488157 -410.25071 -410.25071 -126.99835 -10.858878 -121.77981 -248.35637 -410.25071 0 1488200 -410.25115 -410.25115 3.3803709 6.0111525 3.367612 0.76234808 -410.25115 0 1488300 -410.25116 -410.25116 0.18456561 0.3939669 0.48044345 -0.32071354 -410.25116 0 1488400 -410.25116 -410.25116 0.059908764 -0.045160789 0.035880167 0.18900691 -410.25116 0 1488500 -410.25116 -410.25116 0.038811792 -0.0087535348 -0.055011762 0.18020067 -410.25116 0 1488553 -410.25116 -410.25116 -0.0028655499 0.00081064729 0.0010051124 -0.01041241 -410.25116 0 Loop time of 0.45179 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 = -410.250711437 -410.25116186 -410.25116186 Force two-norm initial, final = 0.253589 1.52248e-05 Force max component initial, final = 0.212555 8.91138e-06 Final line search alpha, max atom move = 1 8.91138e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38041 | 0.38041 | 0.38041 | 0.0 | 84.20 Neigh | 0.016971 | 0.016971 | 0.016971 | 0.0 | 3.76 Comm | 0.013484 | 0.013484 | 0.013484 | 0.0 | 2.98 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.09 Other | | 0.04043 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1488553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488553 -410.28062 -410.28062 -154.72662 67.514439 -165.02095 -366.67337 -410.28062 0 1488600 -410.28142 -410.28142 -3.955129 -4.156151 -2.2967843 -5.4124515 -410.28142 0 1488700 -410.28145 -410.28145 -0.40387726 0.81518126 -0.27622092 -1.7505921 -410.28145 0 1488800 -410.28145 -410.28145 0.069799757 -0.13058799 -0.60843363 0.9484209 -410.28145 0 1488900 -410.28145 -410.28145 -0.15302537 -0.31812766 -0.27802769 0.13707923 -410.28145 0 1489000 -410.28145 -410.28145 -0.010775698 0.00433447 -0.0213965 -0.015265063 -410.28145 0 1489023 -410.28145 -410.28145 0.0012664305 -0.00087073734 -0.0029247502 0.007594779 -410.28145 0 Loop time of 0.529623 on 1 procs for 470 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 = -410.280619078 -410.281454095 -410.281454095 Force two-norm initial, final = 0.36823 8.01563e-06 Force max component initial, final = 0.313785 6.49954e-06 Final line search alpha, max atom move = 1 6.49954e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44334 | 0.44334 | 0.44334 | 0.0 | 83.71 Neigh | 0.022239 | 0.022239 | 0.022239 | 0.0 | 4.20 Comm | 0.016066 | 0.016066 | 0.016066 | 0.0 | 3.03 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.10 Other | | 0.04737 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489023 -410.31723 -410.31723 -169.21743 159.05627 -206.02441 -460.68415 -410.31723 0 1489100 -410.31843 -410.31843 -13.443301 -9.0870046 18.479807 -49.722704 -410.31843 0 1489200 -410.31845 -410.31845 0.67983532 -0.3208235 1.1157176 1.2446119 -410.31845 0 1489300 -410.31845 -410.31845 0.50611464 0.763432 0.67091212 0.083999799 -410.31845 0 1489400 -410.31845 -410.31845 -0.97263798 -2.5002486 1.2212965 -1.6389618 -410.31845 0 1489500 -410.31845 -410.31845 -0.023804227 -0.032176174 -0.037345424 -0.0018910832 -410.31845 0 1489600 -410.31845 -410.31845 -0.018918547 -0.026764535 -0.017476822 -0.012514285 -410.31845 0 1489700 -410.31845 -410.31845 -0.0097804047 0.0049571311 -0.01855961 -0.015738736 -410.31845 0 1489800 -410.31845 -410.31845 -4.999492e-05 1.0750631e-05 7.5296737e-05 -0.00023603213 -410.31845 0 1489900 -410.31845 -410.31845 -6.8924397e-09 -1.5649844e-08 -1.741358e-09 -3.2861168e-09 -410.31845 0 1489950 -410.31845 -410.31845 1.7647857e-09 1.3924319e-08 -4.6395443e-09 -3.9904171e-09 -410.31845 0 Loop time of 1.0363 on 1 procs for 927 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.317232858 -410.318446633 -410.318446633 Force two-norm initial, final = 0.472822 1.34279e-11 Force max component initial, final = 0.394184 1.19107e-11 Final line search alpha, max atom move = 1 1.19107e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88264 | 0.88264 | 0.88264 | 0.0 | 85.17 Neigh | 0.028362 | 0.028362 | 0.028362 | 0.0 | 2.74 Comm | 0.030447 | 0.030447 | 0.030447 | 0.0 | 2.94 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.10 Other | | 0.09365 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 1489950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489950 -410.35763 -410.35763 -174.30625 233.39454 -244.38057 -511.93273 -410.35763 0 1490000 -410.35901 -410.35901 12.08883 19.312314 15.351391 1.6027852 -410.35901 0 1490100 -410.35907 -410.35907 3.84162 4.1678257 2.0915007 5.2655337 -410.35907 0 1490200 -410.35907 -410.35907 1.5068896 1.6363388 1.7365445 1.1477854 -410.35907 0 1490300 -410.35907 -410.35907 0.67424647 0.20032778 0.58817607 1.2342356 -410.35907 0 1490400 -410.35907 -410.35907 -0.026645024 0.0056557786 -0.084873411 -0.00071743977 -410.35907 0 1490500 -410.35907 -410.35907 0.00015352871 9.3626146e-06 0.00052959897 -7.8375461e-05 -410.35907 0 1490576 -410.35907 -410.35907 -0.00010514896 -3.5101172e-05 -0.00023454095 -4.5804773e-05 -410.35907 0 Loop time of 0.710214 on 1 procs for 626 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 = -410.357629242 -410.359072609 -410.359072609 Force two-norm initial, final = 0.544177 2.07716e-07 Force max component initial, final = 0.437971 2.00647e-07 Final line search alpha, max atom move = 1 2.00647e-07 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59764 | 0.59764 | 0.59764 | 0.0 | 84.15 Neigh | 0.027543 | 0.027543 | 0.027543 | 0.0 | 3.88 Comm | 0.021079 | 0.021079 | 0.021079 | 0.0 | 2.97 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.10 Other | | 0.06312 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1490576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490576 -410.39723 -410.39723 -161.81693 284.43743 -275.73795 -494.15029 -410.39723 0 1490600 -410.39844 -410.39844 -27.914846 105.32157 -43.779025 -145.28708 -410.39844 0 1490700 -410.39857 -410.39857 1.378624 1.4698003 -0.16900076 2.8350724 -410.39857 0 1490800 -410.39857 -410.39857 0.81118124 1.2401365 -0.033069868 1.2264771 -410.39857 0 1490900 -410.39857 -410.39857 0.73360798 1.9023615 0.11628547 0.18217698 -410.39857 0 1491000 -410.39857 -410.39857 -0.0042916848 0.0012071144 -0.019900864 0.0058186955 -410.39857 0 1491100 -410.39857 -410.39857 0.0002404234 3.3267962e-05 0.00061222968 7.577256e-05 -410.39857 0 1491200 -410.39857 -410.39857 -1.0091931e-06 -1.1806951e-06 -1.1091953e-06 -7.3768874e-07 -410.39857 0 1491300 -410.39857 -410.39857 3.7069616e-09 -2.7637495e-08 2.991027e-08 8.8481102e-09 -410.39857 0 1491376 -410.39857 -410.39857 1.5666191e-09 1.0730764e-09 -4.013733e-10 4.0281541e-09 -410.39857 0 Loop time of 0.868462 on 1 procs for 800 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.397225343 -410.39857075 -410.39857075 Force two-norm initial, final = 0.558544 4.4934e-12 Force max component initial, final = 0.422692 3.44608e-12 Final line search alpha, max atom move = 1 3.44608e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74071 | 0.74071 | 0.74071 | 0.0 | 85.29 Neigh | 0.023763 | 0.023763 | 0.023763 | 0.0 | 2.74 Comm | 0.025517 | 0.025517 | 0.025517 | 0.0 | 2.94 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.09 Other | | 0.0775 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1491376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491376 -410.42952 -410.42952 -121.2052 316.53236 -294.47619 -385.67178 -410.42952 0 1491400 -410.43031 -410.43031 1.8957451 47.511383 12.644575 -54.468723 -410.43031 0 1491500 -410.43039 -410.43039 -3.9860275 -3.9717678 -5.2684834 -2.7178314 -410.43039 0 1491600 -410.43039 -410.43039 0.28901706 0.25666223 1.1401327 -0.52974375 -410.43039 0 1491700 -410.43039 -410.43039 0.2296531 0.15138576 0.62652007 -0.088946535 -410.43039 0 1491800 -410.43039 -410.43039 -0.017053561 -0.033974812 -0.025091463 0.0079055913 -410.43039 0 1491883 -410.43039 -410.43039 0.012557244 0.022028133 0.0078686935 0.007774905 -410.43039 0 Loop time of 0.593358 on 1 procs for 507 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.429523093 -410.430394391 -410.430394391 Force two-norm initial, final = 0.50693 2.48872e-05 Force max component initial, final = 0.329852 1.8832e-05 Final line search alpha, max atom move = 1 1.8832e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49853 | 0.49853 | 0.49853 | 0.0 | 84.02 Neigh | 0.022746 | 0.022746 | 0.022746 | 0.0 | 3.83 Comm | 0.017778 | 0.017778 | 0.017778 | 0.0 | 3.00 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.09 Other | | 0.05363 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491883 -410.44683 -410.44683 -49.672054 328.2682 -295.63555 -181.64881 -410.44683 0 1491900 -410.44707 -410.44707 22.670282 37.347956 34.145909 -3.4830174 -410.44707 0 1492000 -410.44711 -410.44711 -2.5548429 -12.980448 -6.0271476 11.343067 -410.44711 0 1492100 -410.44711 -410.44711 -1.0225054 -1.8095866 -1.4869419 0.22901217 -410.44711 0 1492200 -410.44711 -410.44711 0.00022039299 -0.41441307 0.22540475 0.1896695 -410.44711 0 1492300 -410.44711 -410.44711 0.050271408 0.060430054 0.07574835 0.01463582 -410.44711 0 1492400 -410.44711 -410.44711 0.0006187516 0.0048888444 5.2660736e-05 -0.0030852503 -410.44711 0 1492500 -410.44711 -410.44711 9.6423891e-05 -0.00030062037 0.0004896419 0.00010025015 -410.44711 0 1492600 -410.44711 -410.44711 -6.5013064e-08 -0.00011862759 0.00011451056 3.9219845e-06 -410.44711 0 1492700 -410.44711 -410.44711 -1.1525709e-08 6.9805265e-08 -2.457652e-08 -7.9805873e-08 -410.44711 0 1492740 -410.44711 -410.44711 -1.8017958e-08 -3.7624036e-09 -2.9265661e-08 -2.1025809e-08 -410.44711 0 Loop time of 0.976074 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 = -410.446827434 -410.447114055 -410.447114055 Force two-norm initial, final = 0.412282 3.14375e-11 Force max component initial, final = 0.280726 2.50321e-11 Final line search alpha, max atom move = 1 2.50321e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79877 | 0.79877 | 0.79877 | 0.0 | 81.84 Neigh | 0.063528 | 0.063528 | 0.063528 | 0.0 | 6.51 Comm | 0.029801 | 0.029801 | 0.029801 | 0.0 | 3.05 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.09 Other | | 0.08295 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1492740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492740 -410.4421 -410.4421 46.098211 313.11422 -275.88634 101.06675 -410.4421 0 1492800 -410.44224 -410.44224 -3.7207831 -2.4631424 -4.9629957 -3.7362113 -410.44224 0 1492900 -410.44224 -410.44224 1.5963302 4.5042304 1.5851112 -1.300351 -410.44224 0 1493000 -410.44224 -410.44224 0.32318188 0.24295242 0.51269054 0.21390267 -410.44224 0 1493100 -410.44224 -410.44224 -0.070282761 -0.11174799 -0.012074529 -0.08702576 -410.44224 0 1493200 -410.44224 -410.44224 0.034313339 0.0019261158 0.0037786932 0.097235209 -410.44224 0 1493300 -410.44224 -410.44224 2.7645062e-05 -4.5521738e-05 3.9122303e-05 8.9334621e-05 -410.44224 0 1493400 -410.44224 -410.44224 2.3532833e-06 1.9818349e-06 1.8557984e-06 3.2222167e-06 -410.44224 0 1493478 -410.44224 -410.44224 -7.9957446e-09 -4.3065215e-08 -1.0893649e-08 2.997163e-08 -410.44224 0 Loop time of 0.810856 on 1 procs for 738 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.442097779 -410.442242453 -410.442242453 Force two-norm initial, final = 0.368769 3.03554e-10 Force max component initial, final = 0.267754 8.75498e-11 Final line search alpha, max atom move = 1 8.75498e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7063 | 0.7063 | 0.7063 | 0.0 | 87.11 Neigh | 0.0066292 | 0.0066292 | 0.0066292 | 0.0 | 0.82 Comm | 0.022925 | 0.022925 | 0.022925 | 0.0 | 2.83 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.09 Other | | 0.07408 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1493478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493478 -410.41138 -410.41138 153.16022 270.04233 -234.71151 424.14983 -410.41138 0 1493500 -410.4122 -410.4122 -9.8281681 -24.38836 -5.2319396 0.13579507 -410.4122 0 1493600 -410.41232 -410.41232 -0.47709888 -1.4425974 2.9335003 -2.9221996 -410.41232 0 1493700 -410.41232 -410.41232 0.96495148 1.6501627 0.72973753 0.51495419 -410.41232 0 1493800 -410.41232 -410.41232 0.8723149 1.1146408 1.1418683 0.36043561 -410.41232 0 1493900 -410.41232 -410.41232 -0.014630861 -0.02015572 0.044374573 -0.068111437 -410.41232 0 1494000 -410.41232 -410.41232 -7.9454404e-05 -7.6839997e-05 -7.568657e-05 -8.5836644e-05 -410.41232 0 1494100 -410.41232 -410.41232 -1.0391246e-08 -1.6220826e-07 -1.4464805e-07 2.7568257e-07 -410.41232 0 1494143 -410.41232 -410.41232 2.6252889e-08 -6.8958499e-09 3.9945474e-08 4.5709044e-08 -410.41232 0 Loop time of 0.77401 on 1 procs for 665 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.411375375 -410.412316568 -410.412316568 Force two-norm initial, final = 0.488763 1.46755e-10 Force max component initial, final = 0.362718 3.90851e-11 Final line search alpha, max atom move = 1 3.90851e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65585 | 0.65585 | 0.65585 | 0.0 | 84.73 Neigh | 0.024724 | 0.024724 | 0.024724 | 0.0 | 3.19 Comm | 0.022599 | 0.022599 | 0.022599 | 0.0 | 2.92 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.09 Other | | 0.06998 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494143 -410.35538 -410.35538 251.73299 201.36592 -178.86241 732.69545 -410.35538 0 1494200 -410.35794 -410.35794 15.514258 37.668456 16.929894 -8.0555742 -410.35794 0 1494300 -410.35802 -410.35802 -0.12920743 0.0066128085 -4.9429754 4.5487403 -410.35802 0 1494400 -410.35803 -410.35803 0.24335838 0.086742024 0.24493451 0.39839862 -410.35803 0 1494500 -410.35803 -410.35803 0.007990902 -0.008871855 -0.016360292 0.049204853 -410.35803 0 1494600 -410.35803 -410.35803 -0.0085420303 0.042334149 -0.082565919 0.01460568 -410.35803 0 1494700 -410.35803 -410.35803 -0.0042497261 -0.016166423 0.013327124 -0.0099098788 -410.35803 0 1494800 -410.35803 -410.35803 -0.00048905241 -0.0005763195 -0.00087191231 -1.8925412e-05 -410.35803 0 1494900 -410.35803 -410.35803 0.00046186835 0.00062952839 0.00066703149 8.9045181e-05 -410.35803 0 1494992 -410.35803 -410.35803 5.8581775e-08 -2.4038708e-07 3.2219977e-07 9.3932633e-08 -410.35803 0 Loop time of 0.960648 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 = -410.355384354 -410.358025155 -410.358025155 Force two-norm initial, final = 0.698581 3.59114e-10 Force max component initial, final = 0.626653 2.75671e-10 Final line search alpha, max atom move = 1 2.75671e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80662 | 0.80662 | 0.80662 | 0.0 | 83.97 Neigh | 0.039788 | 0.039788 | 0.039788 | 0.0 | 4.14 Comm | 0.02858 | 0.02858 | 0.02858 | 0.0 | 2.98 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.10 Other | | 0.08455 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1494992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494992 -410.279 -410.279 324.81861 115.60035 -118.521 977.37647 -410.279 0 1495000 -410.28243 -410.28243 351.0007 635.47426 116.96183 300.566 -410.28243 0 1495100 -410.28361 -410.28361 -4.7499135 -4.3383509 -5.9581767 -3.9532129 -410.28361 0 1495200 -410.28362 -410.28362 1.0776636 0.56096001 1.3355456 1.3364854 -410.28362 0 1495300 -410.28362 -410.28362 -0.44979021 -1.7086616 -0.52155495 0.88084592 -410.28362 0 1495400 -410.28362 -410.28362 -0.069607106 0.073284599 -0.039188584 -0.24291733 -410.28362 0 1495500 -410.28362 -410.28362 -2.2573064e-05 -0.0026140185 -9.8149296e-05 0.0026444486 -410.28362 0 1495600 -410.28362 -410.28362 0.0002928802 0.00025971014 0.00041361488 0.00020531557 -410.28362 0 1495700 -410.28362 -410.28362 -2.8944263e-07 -5.6782033e-06 2.2436337e-05 -1.7626462e-05 -410.28362 0 1495800 -410.28362 -410.28362 1.175859e-08 1.8486895e-08 8.0541005e-09 8.7347744e-09 -410.28362 0 1495837 -410.28362 -410.28362 -5.6039069e-10 1.7775089e-09 -4.1244107e-09 6.657297e-10 -410.28362 0 Loop time of 0.964414 on 1 procs for 845 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.278999861 -410.283616392 -410.283616392 Force two-norm initial, final = 0.893154 9.25306e-12 Force max component initial, final = 0.836089 3.52946e-12 Final line search alpha, max atom move = 1 3.52946e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81785 | 0.81785 | 0.81785 | 0.0 | 84.80 Neigh | 0.030674 | 0.030674 | 0.030674 | 0.0 | 3.18 Comm | 0.02845 | 0.02845 | 0.02845 | 0.0 | 2.95 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.10 Other | | 0.08636 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 1495837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495837 -410.18905 -410.18905 368.04468 27.580629 -62.887523 1139.4409 -410.18905 0 1495900 -410.19515 -410.19515 2.9490549 1.0447914 1.5325613 6.2698119 -410.19515 0 1496000 -410.19524 -410.19524 -1.3503866 -1.6529217 -1.1972204 -1.2010179 -410.19524 0 1496100 -410.19524 -410.19524 0.20112275 0.15088131 -0.02931763 0.48180458 -410.19524 0 1496200 -410.19524 -410.19524 0.011177995 -0.12332642 0.1394454 0.017415007 -410.19524 0 1496300 -410.19524 -410.19524 0.00029741136 0.0008644591 -0.00068457805 0.00071235304 -410.19524 0 1496400 -410.19524 -410.19524 1.3995221e-07 7.4767838e-07 -1.2063993e-06 8.7857759e-07 -410.19524 0 1496500 -410.19524 -410.19524 -1.7935284e-07 9.2689117e-07 -9.7918625e-07 -4.8576345e-07 -410.19524 0 1496600 -410.19524 -410.19524 -5.1801975e-09 -5.6282008e-09 -8.3598843e-09 -1.5525076e-09 -410.19524 0 1496664 -410.19524 -410.19524 2.6185539e-09 8.699167e-09 2.1042677e-10 -1.0539321e-09 -410.19524 0 Loop time of 0.973108 on 1 procs for 827 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.189050972 -410.195240047 -410.195240047 Force two-norm initial, final = 1.0318 7.72005e-12 Force max component initial, final = 0.974972 7.4469e-12 Final line search alpha, max atom move = 1 7.4469e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81894 | 0.81894 | 0.81894 | 0.0 | 84.16 Neigh | 0.036608 | 0.036608 | 0.036608 | 0.0 | 3.76 Comm | 0.029198 | 0.029198 | 0.029198 | 0.0 | 3.00 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.10 Other | | 0.08726 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 69 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496664 -410.09246 -410.09246 387.88349 -47.638492 -19.895898 1231.1849 -410.09246 0 1496700 -410.09928 -410.09928 -12.682853 -11.351014 -9.4816866 -17.215859 -410.09928 0 1496800 -410.0995 -410.0995 -18.281991 0.33850747 5.1397916 -60.324272 -410.0995 0 1496900 -410.09952 -410.09952 -2.3984293 -1.8437491 -3.4798327 -1.8717062 -410.09952 0 1497000 -410.09952 -410.09952 0.29832297 2.4619156 -1.4667054 -0.10024138 -410.09952 0 1497100 -410.09952 -410.09952 0.041951725 0.3155085 -0.22314329 0.033489965 -410.09952 0 1497200 -410.09952 -410.09952 0.0020857148 0.0063837008 -0.0012927934 0.0011662369 -410.09952 0 1497300 -410.09952 -410.09952 1.5554743e-05 3.383916e-05 1.8018932e-05 -5.1938625e-06 -410.09952 0 1497400 -410.09952 -410.09952 1.502657e-06 6.4670374e-06 6.0404857e-06 -7.999552e-06 -410.09952 0 1497494 -410.09952 -410.09952 -8.0899921e-09 -4.4693664e-09 -6.7256576e-09 -1.3074952e-08 -410.09952 0 Loop time of 0.925873 on 1 procs for 830 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.092458373 -410.099524831 -410.099524831 Force two-norm initial, final = 1.1145 1.44355e-11 Force max component initial, final = 1.05377 1.11886e-11 Final line search alpha, max atom move = 1 1.11886e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76606 | 0.76606 | 0.76606 | 0.0 | 82.74 Neigh | 0.05136 | 0.05136 | 0.05136 | 0.0 | 5.55 Comm | 0.028 | 0.028 | 0.028 | 0.0 | 3.02 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.10 Other | | 0.0794 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 101 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497494 -409.99548 -409.99548 390.11886 -103.34069 4.2553638 1269.4419 -409.99548 0 1497500 -410.00086 -410.00086 37.641266 130.00381 26.492649 -43.572663 -410.00086 0 1497600 -410.00272 -410.00272 0.87617391 2.445571 -1.3881293 1.57108 -410.00272 0 1497700 -410.00272 -410.00272 -1.2963415 -2.0580197 -1.8991963 0.068191493 -410.00272 0 1497800 -410.00272 -410.00272 -0.058502067 0.93777404 -0.3800364 -0.73324384 -410.00272 0 1497900 -410.00272 -410.00272 -0.045310446 -0.047928436 -0.027476065 -0.060526839 -410.00272 0 1498000 -410.00272 -410.00272 -0.00011793684 -0.00032784484 0.00064942513 -0.00067539081 -410.00272 0 1498100 -410.00272 -410.00272 -1.0981823e-05 3.8574259e-05 4.5433826e-05 -0.00011695355 -410.00272 0 1498200 -410.00272 -410.00272 -7.389607e-08 -8.3448116e-08 -9.0244295e-08 -4.79958e-08 -410.00272 0 1498210 -410.00272 -410.00272 -3.6023632e-07 -4.9964473e-07 -1.6186664e-07 -4.1919758e-07 -410.00272 0 Loop time of 0.791515 on 1 procs for 716 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.995479661 -410.002723914 -410.002723914 Force two-norm initial, final = 1.14996 6.69474e-10 Force max component initial, final = 1.08685 4.28008e-10 Final line search alpha, max atom move = 1 4.28008e-10 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67256 | 0.67256 | 0.67256 | 0.0 | 84.97 Neigh | 0.024749 | 0.024749 | 0.024749 | 0.0 | 3.13 Comm | 0.023144 | 0.023144 | 0.023144 | 0.0 | 2.92 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.09 Other | | 0.07019 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 1498210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498210 -409.90328 -409.90328 375.8302 -139.14313 11.213585 1255.4201 -409.90328 0 1498300 -409.91003 -409.91003 4.3239556 14.206369 -5.1383221 3.9038199 -409.91003 0 1498400 -409.91008 -409.91008 0.40882942 0.90024097 0.23427091 0.091976383 -409.91008 0 1498500 -409.91008 -409.91008 0.28541389 0.52833666 0.65166466 -0.32375966 -409.91008 0 1498600 -409.91008 -409.91008 -0.0026986493 0.0010465505 0.012063348 -0.021205846 -409.91008 0 1498700 -409.91008 -409.91008 -3.1729499e-05 -0.00039253864 0.00038656024 -8.9210104e-05 -409.91008 0 1498800 -409.91008 -409.91008 -1.0122754e-07 -2.8435894e-07 -5.9232307e-07 5.7299939e-07 -409.91008 0 1498900 -409.91008 -409.91008 -2.2831095e-08 -1.9445606e-08 -2.7081918e-08 -2.1965761e-08 -409.91008 0 1498922 -409.91008 -409.91008 -9.0360755e-09 2.6471794e-08 -1.2550018e-08 -4.1030003e-08 -409.91008 0 Loop time of 0.798106 on 1 procs for 712 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.90328342 -409.910076935 -409.910076935 Force two-norm initial, final = 1.13733 4.36395e-11 Force max component initial, final = 1.07518 3.51332e-11 Final line search alpha, max atom move = 1 3.51332e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66298 | 0.66298 | 0.66298 | 0.0 | 83.07 Neigh | 0.041111 | 0.041111 | 0.041111 | 0.0 | 5.15 Comm | 0.023774 | 0.023774 | 0.023774 | 0.0 | 2.98 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.09 Other | | 0.0694 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 1498922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498922 -409.8196 -409.8196 348.76086 -152.13415 12.275396 1186.1413 -409.8196 0 1499000 -409.82541 -409.82541 -38.39365 -82.205687 -51.735617 18.760354 -409.82541 0 1499100 -409.82546 -409.82546 -0.77383508 -2.1566832 -1.7424916 1.5776696 -409.82546 0 1499200 -409.82546 -409.82546 0.036937666 1.2782021 2.0182501 -3.1856393 -409.82546 0 1499300 -409.82546 -409.82546 -0.8101934 0.37507454 -0.55052088 -2.2551339 -409.82546 0 1499400 -409.82546 -409.82546 0.077250419 0.12254346 0.040108443 0.069099354 -409.82546 0 1499436 -409.82546 -409.82546 0.0004449879 0.00047121945 -0.0014020967 0.0022658409 -409.82546 0 Loop time of 0.59832 on 1 procs for 514 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.819602415 -409.8254649 -409.8254649 Force two-norm initial, final = 1.07417 5.2851e-06 Force max component initial, final = 1.01617 1.94086e-06 Final line search alpha, max atom move = 1 1.94086e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48957 | 0.48957 | 0.48957 | 0.0 | 81.82 Neigh | 0.038935 | 0.038935 | 0.038935 | 0.0 | 6.51 Comm | 0.018165 | 0.018165 | 0.018165 | 0.0 | 3.04 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.09 Other | | 0.05101 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499436 -409.74675 -409.74675 311.29116 -146.9115 13.779342 1067.0056 -409.74675 0 1499500 -409.75129 -409.75129 5.4441321 13.36472 16.960995 -13.993319 -409.75129 0 1499600 -409.7514 -409.7514 -0.06138379 2.5055963 -0.94132334 -1.7484243 -409.7514 0 1499700 -409.7514 -409.7514 -1.2403696 -0.3797847 -3.1762718 -0.16505239 -409.7514 0 1499800 -409.7514 -409.7514 -0.30838433 -0.74055382 1.1317868 -1.316386 -409.7514 0 1499900 -409.7514 -409.7514 -0.015432745 -0.020283543 -0.018734087 -0.007280605 -409.7514 0 1500000 -409.7514 -409.7514 -7.4034375e-05 -7.9150968e-05 -8.3232995e-05 -5.9719162e-05 -409.7514 0 1500100 -409.7514 -409.7514 -7.4145678e-07 -7.5728219e-07 -7.9644309e-07 -6.7064505e-07 -409.7514 0 1500196 -409.7514 -409.7514 -5.8727884e-09 -2.346698e-08 6.1797562e-10 5.2306391e-09 -409.7514 0 Loop time of 0.867204 on 1 procs for 760 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.746748141 -409.751398046 -409.751398046 Force two-norm initial, final = 0.966008 4.28469e-11 Force max component initial, final = 0.914392 2.01194e-11 Final line search alpha, max atom move = 1 2.01194e-11 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72164 | 0.72164 | 0.72164 | 0.0 | 83.21 Neigh | 0.042804 | 0.042804 | 0.042804 | 0.0 | 4.94 Comm | 0.025921 | 0.025921 | 0.025921 | 0.0 | 2.99 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.09 Other | | 0.07587 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1500196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500196 -409.68561 -409.68561 264.29713 -130.58843 11.82624 911.65358 -409.68561 0 1500200 -409.68704 -409.68704 -685.91494 -881.7458 -1391.7738 215.77482 -409.68704 0 1500300 -409.68896 -409.68896 -10.4829 -26.633183 -4.0665344 -0.74898315 -409.68896 0 1500400 -409.68898 -409.68898 -1.6356396 -2.3592071 -0.56681136 -1.9809004 -409.68898 0 1500500 -409.68898 -409.68898 -3.1013564 -2.0217562 -2.0979863 -5.1843267 -409.68898 0 1500600 -409.68898 -409.68898 -0.095522428 -0.060146308 -0.016751648 -0.20966933 -409.68898 0 1500673 -409.68898 -409.68898 0.10295085 0.12178803 0.052121438 0.13494309 -409.68898 0 Loop time of 0.592487 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 = -409.685611449 -409.68898012 -409.68898012 Force two-norm initial, final = 0.825423 0.00018875 Force max component initial, final = 0.781481 0.000115663 Final line search alpha, max atom move = 1 0.000115663 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48478 | 0.48478 | 0.48478 | 0.0 | 81.82 Neigh | 0.0363 | 0.0363 | 0.0363 | 0.0 | 6.13 Comm | 0.018197 | 0.018197 | 0.018197 | 0.0 | 3.07 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.09 Other | | 0.05258 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1500673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500673 -409.636 -409.636 215.90186 -98.991456 6.7368306 739.96022 -409.636 0 1500700 -409.63804 -409.63804 3.2404536 -14.93435 12.211299 12.444412 -409.63804 0 1500800 -409.63822 -409.63822 2.4282159 4.6882231 -0.64072663 3.2371511 -409.63822 0 1500900 -409.63822 -409.63822 2.8964852 -0.86276962 5.2890891 4.263136 -409.63822 0 1501000 -409.63823 -409.63823 0.81063462 1.871439 -0.20096492 0.76142977 -409.63823 0 1501100 -409.63823 -409.63823 -0.077073408 -0.061490257 -0.092335901 -0.077394066 -409.63823 0 1501200 -409.63823 -409.63823 0.00020842757 0.00013229995 0.00029900957 0.0001939732 -409.63823 0 1501236 -409.63823 -409.63823 4.8559301e-06 7.5663306e-05 -0.00010188093 4.0785419e-05 -409.63823 0 Loop time of 0.636246 on 1 procs for 563 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.636003784 -409.63822635 -409.63822635 Force two-norm initial, final = 0.669112 1.80049e-07 Force max component initial, final = 0.634459 8.73718e-08 Final line search alpha, max atom move = 1 8.73718e-08 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52682 | 0.52682 | 0.52682 | 0.0 | 82.80 Neigh | 0.034436 | 0.034436 | 0.034436 | 0.0 | 5.41 Comm | 0.019321 | 0.019321 | 0.019321 | 0.0 | 3.04 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.09 Other | | 0.05495 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1501236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501236 -409.59763 -409.59763 171.12099 -53.294728 2.3659382 564.29176 -409.59763 0 1501300 -409.59892 -409.59892 5.2338145 -0.15173874 -0.53835088 16.391533 -409.59892 0 1501400 -409.59893 -409.59893 1.1132932 0.66168951 1.4784029 1.1997872 -409.59893 0 1501500 -409.59894 -409.59894 0.065876386 0.069029734 0.035965879 0.092633543 -409.59894 0 1501600 -409.59894 -409.59894 -0.00087806685 -0.0017086597 -6.4731451e-05 -0.0008608094 -409.59894 0 1501700 -409.59894 -409.59894 2.2072964e-09 -2.2244379e-08 4.5724237e-08 -1.6857969e-08 -409.59894 0 1501770 -409.59894 -409.59894 -1.1216607e-08 -1.4300191e-08 -1.2734487e-08 -6.6151425e-09 -409.59894 0 Loop time of 0.633341 on 1 procs for 534 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 = -409.597626796 -409.598935053 -409.598935053 Force two-norm initial, final = 0.508406 2.203e-11 Force max component initial, final = 0.483935 1.22664e-11 Final line search alpha, max atom move = 1 1.22664e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51899 | 0.51899 | 0.51899 | 0.0 | 81.95 Neigh | 0.03871 | 0.03871 | 0.03871 | 0.0 | 6.11 Comm | 0.019385 | 0.019385 | 0.019385 | 0.0 | 3.06 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.10 Other | | 0.05553 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1501770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501770 -409.57076 -409.57076 124.78192 -12.477857 -0.18917411 387.01279 -409.57076 0 1501800 -409.57135 -409.57135 -43.571147 -19.318597 -101.22825 -10.166599 -409.57135 0 1501900 -409.57138 -409.57138 0.018895016 0.24792491 0.080700757 -0.27194062 -409.57138 0 1502000 -409.57139 -409.57139 -0.53211463 0.21330013 -0.62389186 -1.1857522 -409.57139 0 1502100 -409.57139 -409.57139 0.060979473 0.081292819 0.26182828 -0.16018268 -409.57139 0 1502138 -409.57139 -409.57139 -0.12454473 -0.17718069 -0.16132698 -0.035126517 -409.57139 0 Loop time of 0.401466 on 1 procs for 368 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.570755356 -409.571385205 -409.571385205 Force two-norm initial, final = 0.347746 0.000208335 Force max component initial, final = 0.331955 0.000151994 Final line search alpha, max atom move = 1 0.000151994 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33526 | 0.33526 | 0.33526 | 0.0 | 83.51 Neigh | 0.018747 | 0.018747 | 0.018747 | 0.0 | 4.67 Comm | 0.012158 | 0.012158 | 0.012158 | 0.0 | 3.03 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.09 Other | | 0.03486 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1502138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502138 -409.55626 -409.55626 70.683293 7.9793167 -3.8349647 207.90553 -409.55626 0 1502200 -409.55644 -409.55644 8.571968 7.6468295 9.6454569 8.4236174 -409.55644 0 1502300 -409.55645 -409.55645 1.9265582 4.9131813 1.3838575 -0.51736417 -409.55645 0 1502400 -409.55645 -409.55645 0.059563407 0.13177922 0.064259807 -0.01734881 -409.55645 0 1502500 -409.55645 -409.55645 -0.0007070698 -0.0017625882 -0.0013438988 0.00098527766 -409.55645 0 1502600 -409.55645 -409.55645 -5.5543044e-07 9.9057828e-06 -9.1383921e-06 -2.433682e-06 -409.55645 0 1502700 -409.55645 -409.55645 -1.1980543e-08 -6.2195197e-09 -2.1938051e-08 -7.784057e-09 -409.55645 0 1502738 -409.55645 -409.55645 -3.8295889e-09 -5.3435017e-09 -5.628541e-09 -5.1672418e-10 -409.55645 0 Loop time of 0.680787 on 1 procs for 600 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.556257067 -409.556447747 -409.556447747 Force two-norm initial, final = 0.187222 1.23963e-11 Force max component initial, final = 0.178349 4.82875e-12 Final line search alpha, max atom move = 1 4.82875e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58604 | 0.58604 | 0.58604 | 0.0 | 86.08 Neigh | 0.010578 | 0.010578 | 0.010578 | 0.0 | 1.55 Comm | 0.020259 | 0.020259 | 0.020259 | 0.0 | 2.98 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.10 Other | | 0.06309 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 25 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502738 -409.55494 -409.55494 11.827479 14.828876 -9.5829013 30.236463 -409.55494 0 1502800 -409.55495 -409.55495 -0.082465051 -0.40035739 -0.35538964 0.50835187 -409.55495 0 1502900 -409.55495 -409.55495 -0.036831916 0.093498271 0.053555206 -0.25754922 -409.55495 0 1503000 -409.55495 -409.55495 -0.037255366 0.016100688 -0.0087602145 -0.11910657 -409.55495 0 1503100 -409.55495 -409.55495 0.050247286 0.037216378 0.06380267 0.04972281 -409.55495 0 1503200 -409.55495 -409.55495 -4.9352258e-05 -8.93735e-05 -3.3089562e-05 -2.5593712e-05 -409.55495 0 1503300 -409.55495 -409.55495 -2.1829362e-06 -1.3560909e-06 -2.6818899e-06 -2.5108277e-06 -409.55495 0 1503400 -409.55495 -409.55495 -1.3807338e-08 -1.1669783e-08 -9.1599181e-09 -2.0592313e-08 -409.55495 0 1503409 -409.55495 -409.55495 2.6633632e-10 5.3026388e-08 6.1204294e-09 -5.8347809e-08 -409.55495 0 Loop time of 0.713275 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 = -409.554940704 -409.554953633 -409.554953633 Force two-norm initial, final = 0.0334906 6.98503e-11 Force max component initial, final = 0.0259397 5.00563e-11 Final line search alpha, max atom move = 1 5.00563e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6222 | 0.6222 | 0.6222 | 0.0 | 87.23 Neigh | 0.0041943 | 0.0041943 | 0.0041943 | 0.0 | 0.59 Comm | 0.020302 | 0.020302 | 0.020302 | 0.0 | 2.85 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.10 Other | | 0.06575 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503409 -409.56676 -409.56676 -47.476963 16.486892 -15.289851 -143.62793 -409.56676 0 1503500 -409.56686 -409.56686 4.2729022 9.43127 -1.9734454 5.360882 -409.56686 0 1503600 -409.56686 -409.56686 -0.83434971 -1.0272526 -1.5376378 0.061841341 -409.56686 0 1503700 -409.56686 -409.56686 0.43179878 0.20370731 1.1992658 -0.10757675 -409.56686 0 1503800 -409.56686 -409.56686 0.031956278 0.083750872 -0.00047340265 0.012591366 -409.56686 0 1503900 -409.56686 -409.56686 0.016904229 0.026571899 0.012573082 0.011567705 -409.56686 0 1503994 -409.56686 -409.56686 8.7399445e-05 0.0004730527 -0.00023895626 2.8101897e-05 -409.56686 0 Loop time of 0.662855 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 = -409.566759858 -409.566863983 -409.566863983 Force two-norm initial, final = 0.131581 5.36583e-07 Force max component initial, final = 0.123219 4.05809e-07 Final line search alpha, max atom move = 1 4.05809e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56553 | 0.56553 | 0.56553 | 0.0 | 85.32 Neigh | 0.016029 | 0.016029 | 0.016029 | 0.0 | 2.42 Comm | 0.019422 | 0.019422 | 0.019422 | 0.0 | 2.93 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.10 Other | | 0.06115 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503994 -409.59075 -409.59075 -102.4745 23.751082 -17.359963 -313.81461 -409.59075 0 1504000 -409.59109 -409.59109 43.946219 13.69583 93.553552 24.589277 -409.59109 0 1504100 -409.59121 -409.59121 -0.0024129643 0.072051162 -0.28688077 0.20759071 -409.59121 0 1504200 -409.59121 -409.59121 -0.2718692 -1.1708189 0.28602857 0.069182692 -409.59121 0 1504300 -409.59121 -409.59121 -0.17148532 0.2245852 -0.34964362 -0.38939753 -409.59121 0 1504400 -409.59121 -409.59121 0.0058541984 0.0094045449 0.0059289905 0.0022290599 -409.59121 0 1504500 -409.59121 -409.59121 3.5451838e-05 4.3087873e-05 7.22888e-05 -9.0211578e-06 -409.59121 0 1504600 -409.59121 -409.59121 6.9235006e-07 8.5530716e-07 4.5345987e-07 7.6828315e-07 -409.59121 0 1504686 -409.59121 -409.59121 5.6522051e-09 2.7920922e-09 9.6742633e-09 4.4902598e-09 -409.59121 0 Loop time of 0.754114 on 1 procs for 692 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.590754739 -409.5912059 -409.5912059 Force two-norm initial, final = 0.283728 1.00478e-11 Force max component initial, final = 0.26921 8.29847e-12 Final line search alpha, max atom move = 1 8.29847e-12 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6412 | 0.6412 | 0.6412 | 0.0 | 85.03 Neigh | 0.022099 | 0.022099 | 0.022099 | 0.0 | 2.93 Comm | 0.022171 | 0.022171 | 0.022171 | 0.0 | 2.94 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.10 Other | | 0.06779 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504686 -409.6259 -409.6259 -150.6254 48.870101 -16.891061 -483.85525 -409.6259 0 1504700 -409.62681 -409.62681 151.89572 169.75366 216.42903 69.504459 -409.62681 0 1504800 -409.62694 -409.62694 9.1422012 13.797603 3.8764359 9.7525649 -409.62694 0 1504900 -409.62694 -409.62694 -0.3605285 1.0726299 -1.0604501 -1.0937652 -409.62694 0 1505000 -409.62694 -409.62694 -0.1532539 -0.39081433 0.38707544 -0.45602281 -409.62694 0 1505100 -409.62694 -409.62694 -0.14653764 -0.15376261 -0.15888036 -0.12696994 -409.62694 0 1505136 -409.62694 -409.62694 -0.016082173 -0.034979001 -0.028048234 0.014780718 -409.62694 0 Loop time of 0.520895 on 1 procs for 450 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.625900625 -409.626942271 -409.626942271 Force two-norm initial, final = 0.43666 6.49272e-05 Force max component initial, final = 0.415041 2.99984e-05 Final line search alpha, max atom move = 1 2.99984e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42165 | 0.42165 | 0.42165 | 0.0 | 80.95 Neigh | 0.037052 | 0.037052 | 0.037052 | 0.0 | 7.11 Comm | 0.016387 | 0.016387 | 0.016387 | 0.0 | 3.15 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.09 Other | | 0.04521 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 75 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 : 1505136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505136 -409.67199 -409.67199 -198.17017 82.998685 -17.73067 -659.77853 -409.67199 0 1505200 -409.67385 -409.67385 -16.797413 -18.568698 -21.109025 -10.714515 -409.67385 0 1505300 -409.67389 -409.67389 -0.35390184 -2.3482736 1.7071273 -0.42055919 -409.67389 0 1505400 -409.67389 -409.67389 -0.010807545 -0.050356131 0.0034974231 0.014436072 -409.67389 0 1505500 -409.67389 -409.67389 0.0023892903 0.0012424387 0.0036957922 0.00222964 -409.67389 0 1505600 -409.67389 -409.67389 -1.3126511e-07 -1.1475541e-07 -2.6895815e-07 -1.0081771e-08 -409.67389 0 1505662 -409.67389 -409.67389 -1.8824008e-08 -2.6212742e-08 -6.8870861e-09 -2.3372194e-08 -409.67389 0 Loop time of 0.596039 on 1 procs for 526 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.671990087 -409.673888849 -409.673888849 Force two-norm initial, final = 0.595138 4.6616e-11 Force max component initial, final = 0.565862 2.24751e-11 Final line search alpha, max atom move = 1 2.24751e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49532 | 0.49532 | 0.49532 | 0.0 | 83.10 Neigh | 0.028632 | 0.028632 | 0.028632 | 0.0 | 4.80 Comm | 0.018157 | 0.018157 | 0.018157 | 0.0 | 3.05 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.09 Other | | 0.05326 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1505662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505662 -409.72975 -409.72975 -251.51299 105.12765 -21.285167 -838.38147 -409.72975 0 1505700 -409.73264 -409.73264 -2.9485022 -55.357848 3.20007 43.312271 -409.73264 0 1505800 -409.73278 -409.73278 24.850703 7.5706335 32.101836 34.879639 -409.73278 0 1505900 -409.73279 -409.73279 1.9250488 1.6721596 1.4100056 2.692981 -409.73279 0 1506000 -409.73279 -409.73279 0.14133504 -0.06485443 0.42695133 0.061908218 -409.73279 0 1506100 -409.73279 -409.73279 -0.040690162 -0.077696136 -0.035331901 -0.00904245 -409.73279 0 1506200 -409.73279 -409.73279 -0.0038615832 -0.021290947 -0.0016645743 0.011370772 -409.73279 0 1506300 -409.73279 -409.73279 -0.00052511528 -0.00079783606 -0.00049922995 -0.00027827982 -409.73279 0 1506400 -409.73279 -409.73279 -1.6406815e-07 -3.9127601e-05 -5.2191454e-05 9.0826851e-05 -409.73279 0 1506500 -409.73279 -409.73279 1.4564616e-08 1.5286607e-08 1.1424697e-08 1.6982543e-08 -409.73279 0 1506525 -409.73279 -409.73279 4.5091262e-09 7.1910516e-09 8.6268191e-09 -2.290492e-09 -409.73279 0 Loop time of 0.984774 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 = -409.729747629 -409.732788461 -409.732788461 Force two-norm initial, final = 0.754703 1.15732e-11 Force max component initial, final = 0.718899 7.39561e-12 Final line search alpha, max atom move = 1 7.39561e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81288 | 0.81288 | 0.81288 | 0.0 | 82.54 Neigh | 0.053226 | 0.053226 | 0.053226 | 0.0 | 5.40 Comm | 0.029864 | 0.029864 | 0.029864 | 0.0 | 3.03 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.10 Other | | 0.08765 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1506525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506525 -409.80013 -409.80013 -304.33303 112.0164 -24.852244 -1000.1633 -409.80013 0 1506600 -409.80446 -409.80446 45.632198 68.330618 26.432874 42.133102 -409.80446 0 1506700 -409.80449 -409.80449 0.7903945 1.4457355 0.36593791 0.55951014 -409.80449 0 1506800 -409.80449 -409.80449 1.2558312 3.729104 1.7558784 -1.7174888 -409.80449 0 1506900 -409.80449 -409.80449 0.038895261 0.15929473 -0.0389987 -0.0036102433 -409.80449 0 1507000 -409.80449 -409.80449 0.003055009 -0.0075591491 0.0055147454 0.011209431 -409.80449 0 1507100 -409.80449 -409.80449 0.007674272 0.0091535023 0.004567581 0.0093017325 -409.80449 0 1507200 -409.80449 -409.80449 0.0089584639 0.01097182 0.012019927 0.0038836443 -409.80449 0 1507300 -409.80449 -409.80449 -6.2509246e-09 2.065263e-06 2.9433542e-06 -5.0273701e-06 -409.80449 0 1507400 -409.80449 -409.80449 1.1278217e-09 2.8073053e-09 3.0226365e-09 -2.4464767e-09 -409.80449 0 1507413 -409.80449 -409.80449 -3.4896125e-09 -7.3697522e-09 -2.2389507e-09 -8.6013464e-10 -409.80449 0 Loop time of 0.997567 on 1 procs for 888 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.800127204 -409.804487556 -409.804487556 Force two-norm initial, final = 0.898534 9.47367e-12 Force max component initial, final = 0.857406 6.315e-12 Final line search alpha, max atom move = 1 6.315e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8445 | 0.8445 | 0.8445 | 0.0 | 84.66 Neigh | 0.03062 | 0.03062 | 0.03062 | 0.0 | 3.07 Comm | 0.029645 | 0.029645 | 0.029645 | 0.0 | 2.97 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.10 Other | | 0.09163 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 1507413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507413 -409.88313 -409.88313 -344.22732 113.51731 -24.612625 -1121.5867 -409.88313 0 1507500 -409.88869 -409.88869 3.9710353 16.038921 -10.544159 6.418344 -409.88869 0 1507600 -409.88874 -409.88874 -2.3730502 -0.13493862 -3.9668018 -3.0174103 -409.88874 0 1507700 -409.88874 -409.88874 -0.63010041 -0.89902042 -0.23513864 -0.75614216 -409.88874 0 1507800 -409.88874 -409.88874 -0.43030441 -0.41527681 -0.34031314 -0.53532329 -409.88874 0 1507900 -409.88874 -409.88874 -8.7554991e-05 -0.0014154531 -0.0013195903 0.0024723784 -409.88874 0 1508000 -409.88874 -409.88874 -3.6997881e-06 -1.6573104e-05 1.6265239e-05 -1.0791499e-05 -409.88874 0 1508100 -409.88874 -409.88874 -4.7855589e-08 4.3872819e-07 3.486842e-07 -9.3097915e-07 -409.88874 0 1508200 -409.88874 -409.88874 -3.123357e-09 -8.4046634e-09 -4.9245954e-09 3.9591878e-09 -409.88874 0 1508210 -409.88874 -409.88874 -3.1622228e-08 -1.0991025e-07 3.8695032e-09 1.1174066e-08 -409.88874 0 Loop time of 0.917042 on 1 procs for 797 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 = -409.88312861 -409.888741642 -409.888741642 Force two-norm initial, final = 1.00743 9.51711e-11 Force max component initial, final = 0.961205 9.41455e-11 Final line search alpha, max atom move = 1 9.41455e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75373 | 0.75373 | 0.75373 | 0.0 | 82.19 Neigh | 0.051754 | 0.051754 | 0.051754 | 0.0 | 5.64 Comm | 0.028341 | 0.028341 | 0.028341 | 0.0 | 3.09 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.09 Other | | 0.08222 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 1508210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508210 -409.97705 -409.97705 -369.37973 106.49567 -22.378398 -1192.2565 -409.97705 0 1508300 -409.98358 -409.98358 17.832954 26.134156 16.161642 11.203065 -409.98358 0 1508400 -409.98363 -409.98363 -1.4696986 -1.7294467 0.45327837 -3.1329276 -409.98363 0 1508500 -409.98363 -409.98363 -0.63795174 -0.58724866 -1.2350947 -0.091511853 -409.98363 0 1508600 -409.98363 -409.98363 -0.0024505113 0.11979754 -0.10564046 -0.021508611 -409.98363 0 1508700 -409.98363 -409.98363 0.00019299184 0.0012589141 -0.0014511704 0.00077123176 -409.98363 0 1508800 -409.98363 -409.98363 -2.07146e-05 -2.1911693e-05 -1.9316645e-05 -2.0915461e-05 -409.98363 0 1508889 -409.98363 -409.98363 2.1890256e-09 6.0465267e-09 -9.8213259e-10 1.5026828e-09 -409.98363 0 Loop time of 0.750437 on 1 procs for 679 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.977046895 -409.983630366 -409.983630366 Force two-norm initial, final = 1.07198 7.36885e-12 Force max component initial, final = 1.02143 5.17732e-12 Final line search alpha, max atom move = 1 5.17732e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62912 | 0.62912 | 0.62912 | 0.0 | 83.83 Neigh | 0.030846 | 0.030846 | 0.030846 | 0.0 | 4.11 Comm | 0.022811 | 0.022811 | 0.022811 | 0.0 | 3.04 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.10 Other | | 0.06682 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1508889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508889 -410.07857 -410.07857 -382.77313 80.751449 -16.935537 -1212.1353 -410.07857 0 1508900 -410.08448 -410.08448 0.50499415 2.5056516 -51.752398 50.761729 -410.08448 0 1509000 -410.08569 -410.08569 -0.78597064 -1.6956581 2.0580521 -2.720306 -410.08569 0 1509100 -410.08569 -410.08569 -4.0391522 0.073342106 -5.5744855 -6.6163134 -410.08569 0 1509200 -410.08569 -410.08569 0.19511056 -0.14785045 0.53655144 0.19663071 -410.08569 0 1509300 -410.08569 -410.08569 0.026887101 0.011323388 0.0085919864 0.060745928 -410.08569 0 1509400 -410.08569 -410.08569 0.00011931439 0.00031915747 -0.00027224399 0.00031102969 -410.08569 0 1509500 -410.08569 -410.08569 -1.5321464e-05 -9.6033249e-06 -2.0408566e-05 -1.5952502e-05 -410.08569 0 1509561 -410.08569 -410.08569 -1.2626313e-08 -9.7069617e-09 1.6249593e-09 -2.9796938e-08 -410.08569 0 Loop time of 0.733537 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 = -410.078571168 -410.085691769 -410.085691769 Force two-norm initial, final = 1.091 5.16438e-11 Force max component initial, final = 1.0381 2.55238e-11 Final line search alpha, max atom move = 1 2.55238e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61906 | 0.61906 | 0.61906 | 0.0 | 84.39 Neigh | 0.024835 | 0.024835 | 0.024835 | 0.0 | 3.39 Comm | 0.021836 | 0.021836 | 0.021836 | 0.0 | 2.98 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.10 Other | | 0.06694 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1509561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509561 -410.18286 -410.18286 -377.31099 43.100659 1.6345484 -1176.6682 -410.18286 0 1509600 -410.18955 -410.18955 -14.48595 -3.7725524 -0.87525405 -38.810044 -410.18955 0 1509700 -410.18988 -410.18988 -5.0998875 -5.622564 2.2561366 -11.933235 -410.18988 0 1509800 -410.18989 -410.18989 -0.61243351 -1.1897425 0.48578456 -1.1333426 -410.18989 0 1509900 -410.18989 -410.18989 -0.17766274 0.12531558 -0.39872879 -0.259575 -410.18989 0 1510000 -410.18989 -410.18989 -0.0023325873 -0.10908556 -0.10850435 0.21059215 -410.18989 0 1510042 -410.18989 -410.18989 0.019848186 0.041864572 0.0089295623 0.0087504244 -410.18989 0 Loop time of 0.594027 on 1 procs for 481 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 = -410.182855183 -410.189887457 -410.189887457 Force two-norm initial, final = 1.06048 3.95532e-05 Force max component initial, final = 1.00738 3.58223e-05 Final line search alpha, max atom move = 1 3.58223e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48067 | 0.48067 | 0.48067 | 0.0 | 80.92 Neigh | 0.040973 | 0.040973 | 0.040973 | 0.0 | 6.90 Comm | 0.018729 | 0.018729 | 0.018729 | 0.0 | 3.15 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.11 Other | | 0.05292 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 1510042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510042 -410.28335 -410.28335 -347.20449 -1.2297803 39.043402 -1079.4271 -410.28335 0 1510100 -410.28939 -410.28939 4.6823497 8.0417498 -27.315023 33.320322 -410.28939 0 1510200 -410.28953 -410.28953 0.96510836 -1.2370934 4.9073815 -0.77496297 -410.28953 0 1510300 -410.28954 -410.28954 -0.56723044 -0.64715715 -1.0124862 -0.042047991 -410.28954 0 1510400 -410.28954 -410.28954 0.083150849 -0.14149065 0.39830305 -0.0073598558 -410.28954 0 1510500 -410.28954 -410.28954 -0.06379438 0.05244272 -0.062606389 -0.18121947 -410.28954 0 1510600 -410.28954 -410.28954 -0.0010226256 0.0021000939 -0.0089064641 0.0037384935 -410.28954 0 1510700 -410.28954 -410.28954 0.00015159158 0.0002563715 0.00015254107 4.5862182e-05 -410.28954 0 1510800 -410.28954 -410.28954 -4.2615822e-06 -8.0176956e-06 -8.2960958e-06 3.5290448e-06 -410.28954 0 1510900 -410.28954 -410.28954 -3.8676913e-09 2.4764197e-08 -1.3359156e-08 -2.3008115e-08 -410.28954 0 1510923 -410.28954 -410.28954 -1.5637222e-09 -3.9639116e-09 1.4925939e-09 -2.2198487e-09 -410.28954 0 Loop time of 0.967709 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 = -410.283354403 -410.289536884 -410.289536884 Force two-norm initial, final = 0.975303 5.90904e-12 Force max component initial, final = 0.923828 3.39092e-12 Final line search alpha, max atom move = 1 3.39092e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79902 | 0.79902 | 0.79902 | 0.0 | 82.57 Neigh | 0.051238 | 0.051238 | 0.051238 | 0.0 | 5.29 Comm | 0.029732 | 0.029732 | 0.029732 | 0.0 | 3.07 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.09 Other | | 0.08662 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510923 -410.37227 -410.37227 -293.26756 -55.994073 91.857902 -915.6665 -410.37227 0 1511000 -410.37688 -410.37688 -6.8911716 -8.8731751 -17.398714 5.5983748 -410.37688 0 1511100 -410.3769 -410.3769 1.9848123 2.540542 1.8745872 1.5393077 -410.3769 0 1511200 -410.3769 -410.3769 -0.24819781 0.0016775894 -0.78592288 0.039651851 -410.3769 0 1511300 -410.3769 -410.3769 0.32273049 0.74537 -0.27893243 0.5017539 -410.3769 0 1511400 -410.3769 -410.3769 0.18803097 0.090576247 0.32933807 0.1441786 -410.3769 0 1511500 -410.3769 -410.3769 0.068889908 0.053445783 0.069827727 0.083396212 -410.3769 0 1511600 -410.3769 -410.3769 0.0010027002 0.00453424 -0.0047146318 0.0031884924 -410.3769 0 1511700 -410.3769 -410.3769 0.00043913592 0.00028601369 0.00057285071 0.00045854337 -410.3769 0 1511800 -410.3769 -410.3769 -2.8393906e-08 -3.3367052e-08 -6.6375057e-08 1.4560389e-08 -410.3769 0 1511854 -410.3769 -410.3769 -9.5697372e-09 -3.5502303e-08 3.6562994e-08 -2.9769902e-08 -410.3769 0 Loop time of 1.02514 on 1 procs for 931 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.372268867 -410.376896291 -410.376896291 Force two-norm initial, final = 0.833866 5.18844e-11 Force max component initial, final = 0.783448 3.12732e-11 Final line search alpha, max atom move = 1 3.12732e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86454 | 0.86454 | 0.86454 | 0.0 | 84.33 Neigh | 0.036029 | 0.036029 | 0.036029 | 0.0 | 3.51 Comm | 0.030536 | 0.030536 | 0.030536 | 0.0 | 2.98 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.09 Other | | 0.0929 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511854 -410.44177 -410.44177 -218.29376 -121.54227 153.08337 -686.42239 -410.44177 0 1511900 -410.4444 -410.4444 3.9525269 -14.883565 9.2637633 17.477382 -410.4444 0 1512000 -410.44448 -410.44448 -0.69170093 -0.68380745 -0.82897618 -0.56231915 -410.44448 0 1512100 -410.44448 -410.44448 -1.2180719 -0.9436594 -1.5442813 -1.1662751 -410.44448 0 1512200 -410.44448 -410.44448 -0.41325001 -0.64883792 -0.29287062 -0.29804149 -410.44448 0 1512300 -410.44448 -410.44448 0.020577172 0.010078979 0.0064382895 0.045214247 -410.44448 0 1512400 -410.44448 -410.44448 -0.0011623918 -0.0012426925 -0.001412042 -0.00083244084 -410.44448 0 1512500 -410.44448 -410.44448 -1.1759393e-05 -2.2886694e-05 -6.5894803e-06 -5.8020037e-06 -410.44448 0 1512600 -410.44448 -410.44448 -5.8222143e-08 -2.5621188e-08 -2.806192e-08 -1.2098332e-07 -410.44448 0 1512654 -410.44448 -410.44448 4.612239e-09 6.7175576e-09 2.315343e-08 -1.6034271e-08 -410.44448 0 Loop time of 0.842067 on 1 procs for 800 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.441767708 -410.444479932 -410.444479932 Force two-norm initial, final = 0.645046 2.80436e-11 Force max component initial, final = 0.587167 1.97991e-11 Final line search alpha, max atom move = 1 1.97991e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71549 | 0.71549 | 0.71549 | 0.0 | 84.97 Neigh | 0.024848 | 0.024848 | 0.024848 | 0.0 | 2.95 Comm | 0.025062 | 0.025062 | 0.025062 | 0.0 | 2.98 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.10 Other | | 0.07568 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 1512654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512654 -410.48583 -410.48583 -128.3797 -191.66754 214.54341 -408.01498 -410.48583 0 1512700 -410.48685 -410.48685 -1.8023642 -4.4974731 0.95191218 -1.8615318 -410.48685 0 1512800 -410.48687 -410.48687 -0.43313909 -0.56087271 -0.78804022 0.049495649 -410.48687 0 1512900 -410.48687 -410.48687 -0.59340177 -0.48818735 -0.63755735 -0.65446061 -410.48687 0 1513000 -410.48687 -410.48687 -0.29857452 -0.37443109 -0.36601866 -0.1552738 -410.48687 0 1513100 -410.48687 -410.48687 -0.035796318 -0.0061242226 -0.20657276 0.10530802 -410.48687 0 1513133 -410.48687 -410.48687 -0.0040048925 -0.031493939 0.020222008 -0.00074274648 -410.48687 0 Loop time of 0.521433 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 = -410.48582532 -410.486871837 -410.486871837 Force two-norm initial, final = 0.446322 3.32245e-05 Force max component initial, final = 0.348957 2.69352e-05 Final line search alpha, max atom move = 1 2.69352e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43668 | 0.43668 | 0.43668 | 0.0 | 83.75 Neigh | 0.021506 | 0.021506 | 0.021506 | 0.0 | 4.12 Comm | 0.015667 | 0.015667 | 0.015667 | 0.0 | 3.00 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.09 Other | | 0.04699 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 46 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513133 -410.50217 -410.50217 -36.920035 -258.16665 266.21988 -118.81334 -410.50217 0 1513200 -410.50234 -410.50234 2.163556 0.90354509 5.0754367 0.51168636 -410.50234 0 1513300 -410.50235 -410.50235 -0.35682242 -0.43532657 -0.35642363 -0.27871707 -410.50235 0 1513400 -410.50235 -410.50235 -0.031372403 -0.024555837 -0.035562011 -0.033999361 -410.50235 0 1513500 -410.50235 -410.50235 0.003185389 -0.0005689794 0.00030880071 0.0098163457 -410.50235 0 1513600 -410.50235 -410.50235 -6.304421e-05 -0.0003262158 -2.6691879e-05 0.00016377505 -410.50235 0 1513700 -410.50235 -410.50235 5.6691849e-08 6.6414263e-08 -2.4587502e-07 3.495363e-07 -410.50235 0 1513778 -410.50235 -410.50235 1.3910678e-06 2.2961019e-06 6.3700407e-07 1.2400975e-06 -410.50235 0 Loop time of 0.669686 on 1 procs for 645 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.502168657 -410.502347461 -410.502347461 Force two-norm initial, final = 0.336493 2.30013e-09 Force max component initial, final = 0.227664 1.9639e-09 Final line search alpha, max atom move = 1 1.9639e-09 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57849 | 0.57849 | 0.57849 | 0.0 | 86.38 Neigh | 0.008847 | 0.008847 | 0.008847 | 0.0 | 1.32 Comm | 0.019675 | 0.019675 | 0.019675 | 0.0 | 2.94 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.10 Other | | 0.06188 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19754 ave 19754 max 19754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19754 Ave neighs/atom = 170.293 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 : 1513778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513778 -410.49308 -410.49308 39.264629 -314.02861 298.80726 133.01524 -410.49308 0 1513800 -410.49325 -410.49325 1.1016481 5.6175243 3.2533651 -5.5659452 -410.49325 0 1513900 -410.49325 -410.49325 -0.19265864 -0.10934308 -0.098954184 -0.36967865 -410.49325 0 1514000 -410.49325 -410.49325 -0.021323398 0.0056809713 -0.038070835 -0.031580331 -410.49325 0 1514100 -410.49325 -410.49325 -0.0030147637 -0.0042582569 -0.0011635655 -0.0036224687 -410.49325 0 1514200 -410.49325 -410.49325 2.7810772e-05 5.1519151e-05 4.3398272e-06 2.7573339e-05 -410.49325 0 1514300 -410.49325 -410.49325 -8.4814077e-09 4.7553511e-08 -2.4703509e-08 -4.8294226e-08 -410.49325 0 1514323 -410.49325 -410.49325 -2.8356587e-08 -4.6716637e-08 3.2354731e-08 -7.0707855e-08 -410.49325 0 Loop time of 0.577824 on 1 procs for 545 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 = -410.493084087 -410.49325357 -410.49325357 Force two-norm initial, final = 0.389865 8.23848e-11 Force max component initial, final = 0.268541 6.04633e-11 Final line search alpha, max atom move = 1 6.04633e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49612 | 0.49612 | 0.49612 | 0.0 | 85.86 Neigh | 0.011153 | 0.011153 | 0.011153 | 0.0 | 1.93 Comm | 0.016933 | 0.016933 | 0.016933 | 0.0 | 2.93 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.10 Other | | 0.05294 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19770 ave 19770 max 19770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19770 Ave neighs/atom = 170.431 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514323 -410.46428 -410.46428 91.733002 -350.56706 309.64966 316.1164 -410.46428 0 1514400 -410.46489 -410.46489 -0.49078351 -3.2346732 9.2048467 -7.442524 -410.46489 0 1514500 -410.46489 -410.46489 0.60466178 0.053830611 0.87389386 0.88626087 -410.46489 0 1514600 -410.46489 -410.46489 0.18026678 0.13931505 0.0027984306 0.39868687 -410.46489 0 1514700 -410.46489 -410.46489 0.13736315 -0.043591608 0.20290114 0.25277993 -410.46489 0 1514800 -410.46489 -410.46489 7.4070064e-05 0.00074629238 0.00060319671 -0.0011272789 -410.46489 0 1514900 -410.46489 -410.46489 2.3811807e-05 6.2534237e-05 -2.0192544e-05 2.9093729e-05 -410.46489 0 1515000 -410.46489 -410.46489 7.8933132e-08 2.2264241e-07 1.5633162e-07 -1.4217464e-07 -410.46489 0 1515100 -410.46489 -410.46489 -5.4024048e-09 -6.3498775e-09 -1.7929585e-09 -8.0643783e-09 -410.46489 0 1515157 -410.46489 -410.46489 7.3700528e-11 1.2185699e-10 -1.0031153e-09 1.1023599e-09 -410.46489 0 Loop time of 0.886347 on 1 procs for 834 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.464277494 -410.464890893 -410.464890893 Force two-norm initial, final = 0.49236 1.94833e-12 Force max component initial, final = 0.299795 9.42622e-13 Final line search alpha, max atom move = 1 9.42622e-13 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76715 | 0.76715 | 0.76715 | 0.0 | 86.55 Neigh | 0.010547 | 0.010547 | 0.010547 | 0.0 | 1.19 Comm | 0.025887 | 0.025887 | 0.025887 | 0.0 | 2.92 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.10 Other | | 0.08171 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515157 -410.50086 -410.50086 -99.657021 -11.246302 61.40186 -349.12662 -410.50086 0 1515200 -410.50159 -410.50159 -0.79503145 -0.28627229 -1.5063839 -0.59243811 -410.50159 0 1515300 -410.5016 -410.5016 0.42437137 -0.23960432 1.5404617 -0.027743303 -410.5016 0 1515400 -410.5016 -410.5016 0.024516365 0.13381883 -0.017976043 -0.042293689 -410.5016 0 1515500 -410.5016 -410.5016 0.039792088 0.067281809 -0.12305381 0.17514827 -410.5016 0 1515600 -410.5016 -410.5016 -7.8677249e-06 -0.00013152505 -6.647472e-05 0.0001743966 -410.5016 0 1515700 -410.5016 -410.5016 -2.4795804e-08 -8.5058995e-08 4.0276118e-07 -3.920896e-07 -410.5016 0 1515727 -410.5016 -410.5016 1.3868032e-07 1.5482648e-07 1.6253939e-07 9.8675075e-08 -410.5016 0 Loop time of 0.649406 on 1 procs for 570 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.500858997 -410.501600162 -410.501600162 Force two-norm initial, final = 0.323332 2.57724e-10 Force max component initial, final = 0.298582 1.38985e-10 Final line search alpha, max atom move = 1 1.38985e-10 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5506 | 0.5506 | 0.5506 | 0.0 | 84.79 Neigh | 0.018401 | 0.018401 | 0.018401 | 0.0 | 2.83 Comm | 0.019217 | 0.019217 | 0.019217 | 0.0 | 2.96 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.10 Other | | 0.06044 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19754 ave 19754 max 19754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19754 Ave neighs/atom = 170.293 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 : 1515727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515727 -410.46414 -410.46414 105.69634 -371.59412 322.19486 366.48827 -410.46414 0 1515800 -410.46497 -410.46497 -7.2508316 -18.317066 -0.055152267 -3.3802764 -410.46497 0 1515900 -410.46498 -410.46498 -0.212165 -0.16835787 -0.43265244 -0.035484677 -410.46498 0 1516000 -410.46498 -410.46498 -0.01512903 0.059405123 -0.15515745 0.050365239 -410.46498 0 1516100 -410.46498 -410.46498 -0.00041208375 -0.0018673788 0.0033369415 -0.0027058139 -410.46498 0 1516200 -410.46498 -410.46498 2.6326313e-06 2.583389e-06 2.8098981e-06 2.5046067e-06 -410.46498 0 1516300 -410.46498 -410.46498 2.7503034e-07 8.2290133e-07 5.7931753e-07 -5.7712783e-07 -410.46498 0 1516399 -410.46498 -410.46498 -6.5155856e-09 -5.5430668e-09 -5.3772832e-09 -8.6264068e-09 -410.46498 0 Loop time of 0.72186 on 1 procs for 672 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 = -410.464136933 -410.464977626 -410.464977626 Force two-norm initial, final = 0.537401 1.24975e-11 Force max component initial, final = 0.317774 7.37623e-12 Final line search alpha, max atom move = 1 7.37623e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61938 | 0.61938 | 0.61938 | 0.0 | 85.80 Neigh | 0.014657 | 0.014657 | 0.014657 | 0.0 | 2.03 Comm | 0.020756 | 0.020756 | 0.020756 | 0.0 | 2.88 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.10 Other | | 0.06625 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19770 ave 19770 max 19770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19770 Ave neighs/atom = 170.431 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 : 1516399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516399 -410.42001 -410.42001 129.00519 -340.50232 295.12968 432.3882 -410.42001 0 1516400 -410.42012 -410.42012 -216.64984 -292.80783 -141.57327 -215.56841 -410.42012 0 1516500 -410.42111 -410.42111 -2.5168674 -5.7826899 2.4632085 -4.231121 -410.42111 0 1516600 -410.42111 -410.42111 0.049656092 0.15669432 0.23681046 -0.2445365 -410.42111 0 1516700 -410.42111 -410.42111 0.00051801489 -0.0011904687 0.0019829947 0.00076151865 -410.42111 0 1516800 -410.42111 -410.42111 4.2947926e-08 3.959674e-06 2.2224194e-07 -4.0530722e-06 -410.42111 0 1516900 -410.42111 -410.42111 -3.6571962e-09 -6.1903773e-09 -5.0455826e-09 2.6437123e-10 -410.42111 0 1516921 -410.42111 -410.42111 -3.5230081e-09 -5.2983931e-09 -4.7782989e-09 -4.923323e-10 -410.42111 0 Loop time of 0.582711 on 1 procs for 522 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.420011545 -410.421110167 -410.421110167 Force two-norm initial, final = 0.551439 7.78769e-12 Force max component initial, final = 0.36979 4.53305e-12 Final line search alpha, max atom move = 1 4.53305e-12 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49456 | 0.49456 | 0.49456 | 0.0 | 84.87 Neigh | 0.017411 | 0.017411 | 0.017411 | 0.0 | 2.99 Comm | 0.017044 | 0.017044 | 0.017044 | 0.0 | 2.92 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.10 Other | | 0.05301 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 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 : 1516921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516921 -410.375 -410.375 151.4687 -257.98865 256.19269 456.20204 -410.375 0 1517000 -410.37612 -410.37612 -7.9130516 -8.1536621 -7.5140035 -8.0714891 -410.37612 0 1517100 -410.37613 -410.37613 -0.33461771 0.17966583 -0.59182701 -0.59169194 -410.37613 0 1517200 -410.37613 -410.37613 -0.00562703 -0.016584857 -0.018602185 0.018305952 -410.37613 0 1517300 -410.37613 -410.37613 -0.0002459072 -0.00025400899 -0.00024198033 -0.00024173227 -410.37613 0 1517400 -410.37613 -410.37613 -6.1661125e-09 1.6494343e-08 -1.528507e-08 -1.970761e-08 -410.37613 0 1517452 -410.37613 -410.37613 -2.2544393e-08 -1.4579814e-08 -1.9278272e-08 -3.3775093e-08 -410.37613 0 Loop time of 0.605828 on 1 procs for 531 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.375000238 -410.376134015 -410.376134015 Force two-norm initial, final = 0.518311 3.59576e-11 Force max component initial, final = 0.390191 2.88852e-11 Final line search alpha, max atom move = 1 2.88852e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50341 | 0.50341 | 0.50341 | 0.0 | 83.09 Neigh | 0.02947 | 0.02947 | 0.02947 | 0.0 | 4.86 Comm | 0.018364 | 0.018364 | 0.018364 | 0.0 | 3.03 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.10 Other | | 0.05389 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19738 ave 19738 max 19738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19738 Ave neighs/atom = 170.155 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 : 1517452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517452 -410.33399 -410.33399 173.69246 -132.16005 210.48972 442.74771 -410.33399 0 1517500 -410.33494 -410.33494 27.720233 24.747239 47.227036 11.186424 -410.33494 0 1517600 -410.33497 -410.33497 0.47598968 1.217783 0.68337883 -0.4731928 -410.33497 0 1517700 -410.33497 -410.33497 -0.12507379 0.52458853 -0.46370408 -0.43610583 -410.33497 0 1517800 -410.33497 -410.33497 -0.0050528572 0.0040292347 -0.013161779 -0.0060260276 -410.33497 0 1517873 -410.33497 -410.33497 0.00030308596 0.00061901044 0.00069540723 -0.00040515979 -410.33497 0 Loop time of 0.511105 on 1 procs for 421 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.333990152 -410.334973278 -410.334973278 Force two-norm initial, final = 0.453355 9.42086e-07 Force max component initial, final = 0.378725 5.94888e-07 Final line search alpha, max atom move = 1 5.94888e-07 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41774 | 0.41774 | 0.41774 | 0.0 | 81.73 Neigh | 0.03132 | 0.03132 | 0.03132 | 0.0 | 6.13 Comm | 0.015919 | 0.015919 | 0.015919 | 0.0 | 3.11 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.09 Other | | 0.04557 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 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 : 1517873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517873 -410.30049 -410.30049 182.49938 -3.3416659 160.43794 390.40186 -410.30049 0 1517900 -410.30115 -410.30115 5.0686658 8.5438272 -1.0336156 7.6957859 -410.30115 0 1518000 -410.3012 -410.3012 3.3673658 5.1550461 1.977271 2.9697804 -410.3012 0 1518100 -410.3012 -410.3012 -0.15401467 -0.059810073 -0.2268753 -0.17535865 -410.3012 0 1518200 -410.3012 -410.3012 -0.016273167 -0.069343079 -0.043855188 0.064378767 -410.3012 0 1518300 -410.3012 -410.3012 -0.0011737809 0.027051182 -0.034713275 0.0041407498 -410.3012 0 1518337 -410.3012 -410.3012 4.534117e-05 0.00096816877 0.00037725778 -0.001209403 -410.3012 0 Loop time of 0.50989 on 1 procs for 464 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.300494662 -410.301201867 -410.301201867 Force two-norm initial, final = 0.377046 1.5245e-06 Force max component initial, final = 0.333992 1.03463e-06 Final line search alpha, max atom move = 1 1.03463e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43216 | 0.43216 | 0.43216 | 0.0 | 84.76 Neigh | 0.015102 | 0.015102 | 0.015102 | 0.0 | 2.96 Comm | 0.015596 | 0.015596 | 0.015596 | 0.0 | 3.06 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.04 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.10 Other | | 0.04633 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518337 -410.27696 -410.27696 158.17692 71.725645 105.02716 297.77794 -410.27696 0 1518400 -410.27733 -410.27733 10.028378 9.1718113 4.3364845 16.576839 -410.27733 0 1518500 -410.27734 -410.27734 -0.30862822 0.48082982 -0.54116495 -0.86554954 -410.27734 0 1518600 -410.27734 -410.27734 -0.0045131612 -0.031553523 0.010161255 0.0078527846 -410.27734 0 1518700 -410.27734 -410.27734 -6.3254626e-07 3.3507031e-06 1.2530008e-05 -1.777835e-05 -410.27734 0 1518800 -410.27734 -410.27734 4.2371286e-08 -2.1064956e-08 6.8844926e-08 7.9333888e-08 -410.27734 0 1518900 -410.27734 -410.27734 1.6340037e-09 4.9087859e-09 -4.0333056e-11 3.3558173e-11 -410.27734 0 1518997 -410.27734 -410.27734 -1.7305962e-08 -2.1246625e-08 -1.208537e-08 -1.8585892e-08 -410.27734 0 Loop time of 0.703196 on 1 procs for 660 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.276959775 -410.277336745 -410.277336745 Force two-norm initial, final = 0.287447 2.63664e-11 Force max component initial, final = 0.254786 1.81808e-11 Final line search alpha, max atom move = 1 1.81808e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60083 | 0.60083 | 0.60083 | 0.0 | 85.44 Neigh | 0.017246 | 0.017246 | 0.017246 | 0.0 | 2.45 Comm | 0.020646 | 0.020646 | 0.020646 | 0.0 | 2.94 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.10 Other | | 0.06366 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518997 -410.26493 -410.26493 92.937557 63.97559 42.871972 171.96511 -410.26493 0 1519000 -410.26495 -410.26495 145.08674 79.158717 153.99477 202.10674 -410.26495 0 1519100 -410.26503 -410.26503 1.9864117 5.3753637 2.5642998 -1.9804285 -410.26503 0 1519200 -410.26503 -410.26503 0.97678128 0.15621272 0.82767204 1.9464591 -410.26503 0 1519300 -410.26503 -410.26503 0.31014453 -0.069521905 0.77316397 0.22679154 -410.26503 0 1519400 -410.26503 -410.26503 -0.24349879 -0.13364649 -0.20645787 -0.39039202 -410.26503 0 1519500 -410.26503 -410.26503 0.00025720052 0.0015336177 0.0019884155 -0.0027504316 -410.26503 0 1519600 -410.26503 -410.26503 6.8362705e-05 8.6738173e-05 4.201285e-05 7.6337091e-05 -410.26503 0 1519700 -410.26503 -410.26503 2.8440365e-08 3.9495719e-08 3.3207568e-08 1.2617808e-08 -410.26503 0 1519761 -410.26503 -410.26503 7.6326741e-08 8.419373e-08 7.080989e-08 7.3976604e-08 -410.26503 0 Loop time of 0.811755 on 1 procs for 764 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.264925267 -410.265029123 -410.265029123 Force two-norm initial, final = 0.165404 1.13727e-10 Force max component initial, final = 0.147155 7.20496e-11 Final line search alpha, max atom move = 1 7.20496e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70052 | 0.70052 | 0.70052 | 0.0 | 86.30 Neigh | 0.011703 | 0.011703 | 0.011703 | 0.0 | 1.44 Comm | 0.023608 | 0.023608 | 0.023608 | 0.0 | 2.91 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.10 Other | | 0.07497 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519761 -410.2648 -410.2648 2.7220668 3.0666523 -22.781471 27.881019 -410.2648 0 1519800 -410.26482 -410.26482 -0.77352485 -1.3549167 0.12750913 -1.0931669 -410.26482 0 1519900 -410.26482 -410.26482 -0.0056672213 0.087474962 -0.16052797 0.056051342 -410.26482 0 1520000 -410.26482 -410.26482 0.00097952899 -0.0047219516 0.0019893729 0.0056711657 -410.26482 0 1520100 -410.26482 -410.26482 -0.00014061133 -0.0010022746 0.00043468256 0.00014575802 -410.26482 0 1520200 -410.26482 -410.26482 3.5758696e-07 4.375087e-07 2.0541981e-07 4.2983238e-07 -410.26482 0 1520210 -410.26482 -410.26482 4.9971401e-09 -2.0918755e-09 -4.5586823e-09 2.1641978e-08 -410.26482 0 Loop time of 0.47297 on 1 procs for 449 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.264802211 -410.264817239 -410.264817239 Force two-norm initial, final = 0.0356511 4.51637e-11 Force max component initial, final = 0.0238602 1.85206e-11 Final line search alpha, max atom move = 1 1.85206e-11 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4136 | 0.4136 | 0.4136 | 0.0 | 87.45 Neigh | 0.0015979 | 0.0015979 | 0.0015979 | 0.0 | 0.34 Comm | 0.013346 | 0.013346 | 0.013346 | 0.0 | 2.82 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.10 Other | | 0.04386 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520210 -410.27583 -410.27583 -79.852241 -38.53242 -84.346123 -116.67818 -410.27583 0 1520300 -410.27598 -410.27598 -4.4964497 -9.3482878 -7.6742115 3.5331502 -410.27598 0 1520400 -410.27598 -410.27598 -1.4643784 -2.7383742 -1.9392746 0.28451353 -410.27598 0 1520500 -410.27598 -410.27598 -0.40903725 -1.1328522 0.19646049 -0.29072008 -410.27598 0 1520600 -410.27598 -410.27598 -0.0021586182 0.022342316 0.013028476 -0.041846647 -410.27598 0 1520700 -410.27598 -410.27598 8.4785946e-05 -0.00028108874 0.00052610014 9.34644e-06 -410.27598 0 1520800 -410.27598 -410.27598 1.6997032e-06 1.5912932e-06 3.7062633e-06 -1.9844697e-07 -410.27598 0 1520900 -410.27598 -410.27598 1.4649687e-09 1.7805517e-08 -2.7019204e-09 -1.0708691e-08 -410.27598 0 1521000 -410.27598 -410.27598 5.1330179e-10 4.4271788e-09 -9.3688879e-09 6.4816145e-09 -410.27598 0 1521008 -410.27598 -410.27598 -1.298893e-08 -2.4033365e-08 -2.6692666e-09 -1.2264157e-08 -410.27598 0 Loop time of 0.867534 on 1 procs for 798 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.27582554 -410.275978007 -410.275978007 Force two-norm initial, final = 0.139046 2.39349e-11 Force max component initial, final = 0.0998517 2.05665e-11 Final line search alpha, max atom move = 1 2.05665e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7543 | 0.7543 | 0.7543 | 0.0 | 86.95 Neigh | 0.0075736 | 0.0075736 | 0.0075736 | 0.0 | 0.87 Comm | 0.024588 | 0.024588 | 0.024588 | 0.0 | 2.83 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.09 Other | | 0.08011 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521008 -410.29654 -410.29654 -132.85012 -10.756294 -137.94343 -249.85063 -410.29654 0 1521100 -410.29699 -410.29699 -0.34623394 -0.28286535 2.2282108 -2.9840473 -410.29699 0 1521200 -410.29699 -410.29699 0.0032105115 1.4052747 -0.73053475 -0.6651084 -410.29699 0 1521300 -410.29699 -410.29699 -0.11109772 -0.25730622 0.050034528 -0.12602147 -410.29699 0 1521400 -410.29699 -410.29699 0.020155237 0.018658747 0.016900321 0.024906643 -410.29699 0 1521500 -410.29699 -410.29699 2.2873083e-05 -3.3076784e-05 1.4480871e-05 8.7215164e-05 -410.29699 0 1521522 -410.29699 -410.29699 4.2666652e-05 3.8105676e-05 4.9321953e-05 4.0572326e-05 -410.29699 0 Loop time of 0.592797 on 1 procs for 514 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.296539202 -410.296988781 -410.296988781 Force two-norm initial, final = 0.260252 6.5044e-08 Force max component initial, final = 0.213805 4.22029e-08 Final line search alpha, max atom move = 1 4.22029e-08 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49573 | 0.49573 | 0.49573 | 0.0 | 83.62 Neigh | 0.025157 | 0.025157 | 0.025157 | 0.0 | 4.24 Comm | 0.017776 | 0.017776 | 0.017776 | 0.0 | 3.00 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.10 Other | | 0.05345 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 1521522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521522 -410.32529 -410.32529 -159.75339 73.869415 -185.96657 -367.16302 -410.32529 0 1521600 -410.3261 -410.3261 -3.453473 -6.2684254 -4.3031513 0.2111577 -410.3261 0 1521700 -410.32611 -410.32611 -2.6857511 -3.8143187 -4.1818449 -0.06108975 -410.32611 0 1521800 -410.32611 -410.32611 -1.5378926 -0.6270034 -2.3607232 -1.6259513 -410.32611 0 1521900 -410.32611 -410.32611 -0.32143185 -0.26356556 -0.40220389 -0.29852611 -410.32611 0 1521995 -410.32611 -410.32611 -0.00010600047 0.00096506143 -0.00082989853 -0.00045316432 -410.32611 0 Loop time of 0.572761 on 1 procs for 473 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.325293783 -410.326114939 -410.326114939 Force two-norm initial, final = 0.375829 2.16486e-06 Force max component initial, final = 0.31416 8.25566e-07 Final line search alpha, max atom move = 1 8.25566e-07 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47539 | 0.47539 | 0.47539 | 0.0 | 83.00 Neigh | 0.02811 | 0.02811 | 0.02811 | 0.0 | 4.91 Comm | 0.017194 | 0.017194 | 0.017194 | 0.0 | 3.00 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.09 Other | | 0.05145 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 1521995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521995 -410.3601 -410.3601 -173.24818 169.87904 -231.42006 -458.20352 -410.3601 0 1522000 -410.36085 -410.36085 -111.46663 -20.307051 163.19972 -477.29254 -410.36085 0 1522100 -410.36127 -410.36127 4.7280507 -2.4615095 24.82271 -8.1770487 -410.36127 0 1522200 -410.36127 -410.36127 -0.031596171 0.73776894 0.71765172 -1.5502092 -410.36127 0 1522300 -410.36127 -410.36127 0.024392402 0.037060495 0.025236928 0.010879785 -410.36127 0 1522400 -410.36127 -410.36127 0.00031072226 0.00015759358 0.00016583923 0.00060873395 -410.36127 0 1522422 -410.36127 -410.36127 2.083857e-06 2.5699377e-06 1.4397309e-06 2.2419025e-06 -410.36127 0 Loop time of 0.51132 on 1 procs for 427 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.360099062 -410.361271915 -410.361271915 Force two-norm initial, final = 0.48095 3.21648e-08 Force max component initial, final = 0.392006 7.5536e-09 Final line search alpha, max atom move = 1 7.5536e-09 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41936 | 0.41936 | 0.41936 | 0.0 | 82.02 Neigh | 0.030616 | 0.030616 | 0.030616 | 0.0 | 5.99 Comm | 0.015741 | 0.015741 | 0.015741 | 0.0 | 3.08 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.09 Other | | 0.04505 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522422 -410.39784 -410.39784 -175.3065 246.34431 -273.25735 -499.00646 -410.39784 0 1522500 -410.39917 -410.39917 -11.105758 -23.517624 6.6556005 -16.455251 -410.39917 0 1522600 -410.39919 -410.39919 -0.24994095 -0.18572399 -0.91604862 0.35194977 -410.39919 0 1522700 -410.39919 -410.39919 -0.14300279 -0.27539084 -0.19915458 0.045537045 -410.39919 0 1522800 -410.39919 -410.39919 0.00094844493 0.0010946546 0.002445058 -0.00069437782 -410.39919 0 1522900 -410.39919 -410.39919 -0.00035648913 0.00068528943 -0.00093629651 -0.00081846031 -410.39919 0 1522971 -410.39919 -410.39919 8.2618801e-06 1.1282012e-05 -2.3126116e-05 3.6629745e-05 -410.39919 0 Loop time of 0.613668 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 = -410.397842761 -410.39918563 -410.39918563 Force two-norm initial, final = 0.547557 3.84717e-08 Force max component initial, final = 0.42685 3.13367e-08 Final line search alpha, max atom move = 1 3.13367e-08 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51542 | 0.51542 | 0.51542 | 0.0 | 83.99 Neigh | 0.024878 | 0.024878 | 0.024878 | 0.0 | 4.05 Comm | 0.018032 | 0.018032 | 0.018032 | 0.0 | 2.94 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.09 Other | | 0.05469 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1522971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522971 -410.43352 -410.43352 -155.81424 299.69467 -306.42154 -460.71584 -410.43352 0 1523000 -410.43459 -410.43459 -8.3718153 43.88591 5.0179746 -74.01933 -410.43459 0 1523100 -410.43468 -410.43468 -0.16991584 -0.091179789 -0.030035039 -0.38853269 -410.43468 0 1523200 -410.43468 -410.43468 -0.183313 -0.20745524 -0.059278147 -0.28320561 -410.43468 0 1523300 -410.43468 -410.43468 0.032962367 0.042674927 0.023284007 0.032928168 -410.43468 0 1523337 -410.43468 -410.43468 0.00010192028 -9.4917348e-05 0.00032399886 7.6679342e-05 -410.43468 0 Loop time of 0.410469 on 1 procs for 366 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.433523033 -410.43468351 -410.43468351 Force two-norm initial, final = 0.552252 1.05382e-06 Force max component initial, final = 0.394035 2.77117e-07 Final line search alpha, max atom move = 1 2.77117e-07 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33359 | 0.33359 | 0.33359 | 0.0 | 81.27 Neigh | 0.029127 | 0.029127 | 0.029127 | 0.0 | 7.10 Comm | 0.012637 | 0.012637 | 0.012637 | 0.0 | 3.08 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.09 Other | | 0.03467 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1523337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523337 -410.46017 -410.46017 -105.28959 334.5215 -325.04239 -325.3479 -410.46017 0 1523400 -410.46081 -410.46081 4.5502248 4.3723867 3.3078269 5.9704607 -410.46081 0 1523500 -410.46082 -410.46082 3.4876998 5.0013783 1.5154732 3.9462479 -410.46082 0 1523600 -410.46082 -410.46082 -0.46047803 0.75611251 -1.2026333 -0.93491333 -410.46082 0 1523700 -410.46082 -410.46082 0.25057126 0.90776918 -0.15750797 0.001452566 -410.46082 0 1523800 -410.46082 -410.46082 0.0060248982 0.010865397 0.0092018565 -0.0019925589 -410.46082 0 1523900 -410.46082 -410.46082 8.4447801e-05 8.9454277e-05 7.4365662e-05 8.9523463e-05 -410.46082 0 1524000 -410.46082 -410.46082 2.0684439e-06 1.6685771e-06 1.6962061e-06 2.8405485e-06 -410.46082 0 1524100 -410.46082 -410.46082 -7.1495552e-10 -1.8446536e-07 1.385992e-07 4.3721293e-08 -410.46082 0 1524140 -410.46082 -410.46082 7.5540818e-09 9.8277336e-09 1.4862319e-09 1.134828e-08 -410.46082 0 Loop time of 0.916256 on 1 procs for 803 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.460169871 -410.460818517 -410.460818517 Force two-norm initial, final = 0.494474 1.30524e-11 Force max component initial, final = 0.286066 9.70536e-12 Final line search alpha, max atom move = 1 9.70536e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78593 | 0.78593 | 0.78593 | 0.0 | 85.78 Neigh | 0.019446 | 0.019446 | 0.019446 | 0.0 | 2.12 Comm | 0.026593 | 0.026593 | 0.026593 | 0.0 | 2.90 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.10 Other | | 0.08325 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524140 -410.46993 -410.46993 -24.132337 346.76775 -324.52622 -94.63854 -410.46993 0 1524200 -410.4701 -410.4701 9.122966 12.579268 -0.025590053 14.81522 -410.4701 0 1524300 -410.4701 -410.4701 -1.0783034 -4.8599142 1.041614 0.58338982 -410.4701 0 1524400 -410.4701 -410.4701 -0.010186768 0.22532904 -0.08374625 -0.1721431 -410.4701 0 1524500 -410.4701 -410.4701 -0.0041680864 0.022338108 -0.04053037 0.0056880028 -410.4701 0 1524600 -410.4701 -410.4701 -1.8801598e-06 -1.213451e-05 9.6531777e-06 -3.1591467e-06 -410.4701 0 1524700 -410.4701 -410.4701 -1.9448192e-06 -1.8358069e-06 -1.9308827e-06 -2.067768e-06 -410.4701 0 1524797 -410.4701 -410.4701 6.7645317e-09 9.9919089e-09 9.3870833e-09 9.1460295e-10 -410.4701 0 Loop time of 0.73918 on 1 procs for 657 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.469928846 -410.470098754 -410.470098754 Force two-norm initial, final = 0.415588 1.4956e-11 Force max component initial, final = 0.29651 8.54096e-12 Final line search alpha, max atom move = 1 8.54096e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63477 | 0.63477 | 0.63477 | 0.0 | 85.88 Neigh | 0.015051 | 0.015051 | 0.015051 | 0.0 | 2.04 Comm | 0.021194 | 0.021194 | 0.021194 | 0.0 | 2.87 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.09 Other | | 0.06736 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524797 -410.45623 -410.45623 78.526957 329.22762 -302.70315 209.0564 -410.45623 0 1524800 -410.45633 -410.45633 -13.210687 -108.03636 -29.646083 98.050384 -410.45633 0 1524900 -410.45654 -410.45654 -3.1290308 -0.92860225 -1.9870381 -6.4714521 -410.45654 0 1525000 -410.45654 -410.45654 -3.8337221 -7.3062938 1.0620243 -5.2568967 -410.45654 0 1525100 -410.45654 -410.45654 -1.1335226 -3.5115549 -0.76672203 0.87770901 -410.45654 0 1525200 -410.45654 -410.45654 -0.14504368 -0.30386863 -0.040636156 -0.090626249 -410.45654 0 1525300 -410.45654 -410.45654 -0.58286274 -0.51374921 -0.93766239 -0.29717663 -410.45654 0 1525400 -410.45654 -410.45654 -0.030519436 0.0054003242 -0.048990036 -0.047968595 -410.45654 0 1525500 -410.45654 -410.45654 -0.01768694 -0.050330795 -0.0347755 0.032045474 -410.45654 0 1525600 -410.45654 -410.45654 -2.8352296e-05 4.7177307e-05 -5.7339214e-05 -7.4894981e-05 -410.45654 0 1525700 -410.45654 -410.45654 -4.4626701e-08 -8.687313e-09 -8.8417686e-08 -3.6775105e-08 -410.45654 0 1525775 -410.45654 -410.45654 1.3329468e-08 1.9248922e-08 1.665242e-08 4.0870623e-09 -410.45654 0 Loop time of 1.10056 on 1 procs for 978 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.456232076 -410.45654493 -410.45654493 Force two-norm initial, final = 0.426203 2.471e-11 Force max component initial, final = 0.281506 1.6456e-11 Final line search alpha, max atom move = 1 1.6456e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95119 | 0.95119 | 0.95119 | 0.0 | 86.43 Neigh | 0.016417 | 0.016417 | 0.016417 | 0.0 | 1.49 Comm | 0.031304 | 0.031304 | 0.031304 | 0.0 | 2.84 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.10 Other | | 0.1004 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525775 -410.41624 -410.41624 187.89831 281.25052 -259.80556 542.24996 -410.41624 0 1525800 -410.4176 -410.4176 -6.1682861 22.661749 -60.790069 19.623462 -410.4176 0 1525900 -410.41772 -410.41772 7.6515228 13.189135 9.2609755 0.50445781 -410.41772 0 1526000 -410.41772 -410.41772 2.3585173 4.5715044 3.2593487 -0.75530129 -410.41772 0 1526100 -410.41772 -410.41772 0.95022953 0.92280778 -0.084817178 2.012698 -410.41772 0 1526200 -410.41772 -410.41772 0.081973563 0.22844863 0.064344572 -0.046872517 -410.41772 0 1526300 -410.41772 -410.41772 0.016747442 0.015966355 0.0025583896 0.031717581 -410.41772 0 1526400 -410.41772 -410.41772 0.010634627 -0.046141331 0.032335992 0.04570922 -410.41772 0 1526408 -410.41772 -410.41772 0.016504226 0.015644085 0.018751309 0.015117285 -410.41772 0 Loop time of 0.711773 on 1 procs for 633 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.416240287 -410.417724425 -410.417724425 Force two-norm initial, final = 0.586498 2.98351e-05 Force max component initial, final = 0.46368 1.60408e-05 Final line search alpha, max atom move = 1 1.60408e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59658 | 0.59658 | 0.59658 | 0.0 | 83.82 Neigh | 0.031075 | 0.031075 | 0.031075 | 0.0 | 4.37 Comm | 0.021133 | 0.021133 | 0.021133 | 0.0 | 2.97 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.10 Other | | 0.06214 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1526408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526408 -410.35198 -410.35198 283.73668 207.2637 -201.60905 845.55538 -410.35198 0 1526500 -410.35543 -410.35543 9.9803562 12.095425 6.1169424 11.728701 -410.35543 0 1526600 -410.35544 -410.35544 -0.06270421 -0.10211548 -0.031863828 -0.054133318 -410.35544 0 1526700 -410.35544 -410.35544 -0.076267987 -0.20755534 -0.049361163 0.028112538 -410.35544 0 1526800 -410.35544 -410.35544 -0.10075949 -0.089046083 -0.29383647 0.080604078 -410.35544 0 1526900 -410.35544 -410.35544 0.050530102 0.067835552 0.04394392 0.039810835 -410.35544 0 1527000 -410.35544 -410.35544 4.5418114e-05 2.834212e-05 0.00023687456 -0.00012896233 -410.35544 0 1527100 -410.35544 -410.35544 -1.0108088e-05 -5.2559862e-05 5.2656533e-05 -3.0420936e-05 -410.35544 0 1527200 -410.35544 -410.35544 -7.3946254e-09 -8.8227491e-10 1.3243226e-08 -3.4544828e-08 -410.35544 0 1527208 -410.35544 -410.35544 -4.3877241e-09 -6.8391821e-09 -5.2085945e-09 -1.1153955e-09 -410.35544 0 Loop time of 0.919798 on 1 procs for 800 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.351981698 -410.355438208 -410.355438208 Force two-norm initial, final = 0.799507 1.15079e-11 Force max component initial, final = 0.723149 5.85046e-12 Final line search alpha, max atom move = 1 5.85046e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77978 | 0.77978 | 0.77978 | 0.0 | 84.78 Neigh | 0.028899 | 0.028899 | 0.028899 | 0.0 | 3.14 Comm | 0.026846 | 0.026846 | 0.026846 | 0.0 | 2.92 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.10 Other | | 0.08322 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527208 -410.26912 -410.26912 349.16083 116.40926 -138.53867 1069.6119 -410.26912 0 1527300 -410.27456 -410.27456 7.8405188 14.330564 21.057794 -11.866802 -410.27456 0 1527400 -410.27458 -410.27458 8.4321609 6.400973 16.619923 2.2755863 -410.27458 0 1527500 -410.27459 -410.27459 2.1432494 3.1578651 1.9726929 1.2991903 -410.27459 0 1527600 -410.27459 -410.27459 -0.096925201 -0.082596007 -0.14786593 -0.060313667 -410.27459 0 1527700 -410.27459 -410.27459 0.00011173182 7.07217e-07 4.0482224e-05 0.00029400603 -410.27459 0 1527800 -410.27459 -410.27459 6.7198066e-06 2.1174526e-06 1.8215966e-05 -1.7399897e-07 -410.27459 0 1527900 -410.27459 -410.27459 4.9275264e-10 -3.204167e-08 3.8465745e-08 -4.9458177e-09 -410.27459 0 1527970 -410.27459 -410.27459 3.4017173e-09 -1.3411365e-09 4.3191745e-09 7.2271138e-09 -410.27459 0 Loop time of 0.860651 on 1 procs for 762 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.269124509 -410.274587938 -410.274587938 Force two-norm initial, final = 0.976783 1.53227e-11 Force max component initial, final = 0.914979 6.18092e-12 Final line search alpha, max atom move = 1 6.18092e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71149 | 0.71149 | 0.71149 | 0.0 | 82.67 Neigh | 0.047589 | 0.047589 | 0.047589 | 0.0 | 5.53 Comm | 0.026324 | 0.026324 | 0.026324 | 0.0 | 3.06 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.09 Other | | 0.0743 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 1527970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527970 -410.1745 -410.1745 384.85228 26.582541 -78.780204 1206.7545 -410.1745 0 1528000 -410.1809 -410.1809 41.15485 43.761457 46.968303 32.734789 -410.1809 0 1528100 -410.18138 -410.18138 1.449151 -2.40199 4.959488 1.789955 -410.18138 0 1528200 -410.1814 -410.1814 2.6681348 0.4711399 5.0549156 2.4783488 -410.1814 0 1528300 -410.1814 -410.1814 0.80369853 0.37208087 1.276521 0.76249375 -410.1814 0 1528400 -410.1814 -410.1814 0.022300473 0.028337594 0.026147269 0.012416556 -410.1814 0 1528493 -410.1814 -410.1814 -0.0059818478 -0.055580922 0.050635231 -0.012999853 -410.1814 0 Loop time of 0.621432 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 = -410.174500494 -410.181395338 -410.181395338 Force two-norm initial, final = 1.09301 6.90503e-05 Force max component initial, final = 1.03258 4.75816e-05 Final line search alpha, max atom move = 1 4.75816e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4997 | 0.4997 | 0.4997 | 0.0 | 80.41 Neigh | 0.049112 | 0.049112 | 0.049112 | 0.0 | 7.90 Comm | 0.019429 | 0.019429 | 0.019429 | 0.0 | 3.13 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.09 Other | | 0.05252 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 101 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528493 -410.07472 -410.07472 403.75807 -42.772067 -28.656952 1282.7032 -410.07472 0 1528500 -410.08041 -410.08041 -28.820554 -191.22504 -61.916096 166.67947 -410.08041 0 1528600 -410.08234 -410.08234 -1.2781228 9.058416 -5.6812502 -7.2115341 -410.08234 0 1528700 -410.08235 -410.08235 2.048967 2.3390249 -0.10864157 3.9165178 -410.08235 0 1528800 -410.08235 -410.08235 -0.035201495 0.01760106 -0.079213394 -0.043992151 -410.08235 0 1528838 -410.08235 -410.08235 -0.093079037 -0.051483874 -0.14986219 -0.077891049 -410.08235 0 Loop time of 0.408683 on 1 procs for 345 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.074721513 -410.082347869 -410.082347869 Force two-norm initial, final = 1.16075 0.000152103 Force max component initial, final = 1.0979 0.000128311 Final line search alpha, max atom move = 1 0.000128311 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33072 | 0.33072 | 0.33072 | 0.0 | 80.92 Neigh | 0.029867 | 0.029867 | 0.029867 | 0.0 | 7.31 Comm | 0.012614 | 0.012614 | 0.012614 | 0.0 | 3.09 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.09 Other | | 0.03504 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 1528838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528838 -409.97594 -409.97594 410.59809 -86.405273 4.3396237 1313.8599 -409.97594 0 1528900 -409.98347 -409.98347 12.028192 9.4413935 12.929054 13.71413 -409.98347 0 1529000 -409.98364 -409.98364 0.5361969 -1.4249298 2.2505268 0.78299374 -409.98364 0 1529100 -409.98364 -409.98364 1.2889826 1.0350639 1.9432597 0.88862416 -409.98364 0 1529200 -409.98364 -409.98364 -0.33954682 -0.3494969 -0.49897151 -0.17017205 -409.98364 0 1529300 -409.98364 -409.98364 -0.00081572479 -0.0017239331 0.00041145262 -0.0011346939 -409.98364 0 1529341 -409.98364 -409.98364 6.1761189e-06 -3.5000096e-06 -3.1229385e-05 5.3257751e-05 -409.98364 0 Loop time of 0.583912 on 1 procs for 503 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.975939483 -409.983639255 -409.983639255 Force two-norm initial, final = 1.18836 1.48059e-07 Force max component initial, final = 1.12492 4.55907e-08 Final line search alpha, max atom move = 1 4.55907e-08 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47556 | 0.47556 | 0.47556 | 0.0 | 81.44 Neigh | 0.038976 | 0.038976 | 0.038976 | 0.0 | 6.68 Comm | 0.018085 | 0.018085 | 0.018085 | 0.0 | 3.10 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.08 Other | | 0.0507 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529341 -409.88327 -409.88327 398.0709 -114.57968 17.618116 1291.1743 -409.88327 0 1529400 -409.89025 -409.89025 -8.4135405 -28.210113 23.041654 -20.072162 -409.89025 0 1529500 -409.89038 -409.89038 4.1798551 4.2587853 4.2100325 4.0707477 -409.89038 0 1529600 -409.89038 -409.89038 0.33485808 -0.64135024 0.70160848 0.94431599 -409.89038 0 1529700 -409.89038 -409.89038 0.064025223 0.036482311 0.68350771 -0.52791436 -409.89038 0 1529800 -409.89038 -409.89038 0.53225638 0.955446 0.20530898 0.43601416 -409.89038 0 1529900 -409.89039 -409.89039 0.039265734 -0.0045376485 0.083715288 0.038619564 -409.89039 0 1530000 -409.89039 -409.89039 0.13905068 0.31166944 -0.069522592 0.17500519 -409.89039 0 1530100 -409.89039 -409.89039 -0.0050577274 -0.0045270227 -0.004751401 -0.0058947586 -409.89039 0 1530200 -409.89039 -409.89039 -2.5715498e-05 -1.714722e-05 -2.6900559e-05 -3.3098715e-05 -409.89039 0 1530300 -409.89039 -409.89039 -1.5325705e-08 2.8328004e-08 -4.7585052e-08 -2.6720068e-08 -409.89039 0 1530372 -409.89039 -409.89039 7.4725111e-10 -4.5645608e-10 3.1334202e-09 -4.3521082e-10 -409.89039 0 Loop time of 1.18132 on 1 procs for 1031 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.883265183 -409.890385025 -409.890385025 Force two-norm initial, final = 1.16676 7.4604e-12 Force max component initial, final = 1.10587 2.68454e-12 Final line search alpha, max atom move = 1 2.68454e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0011 | 1.0011 | 1.0011 | 0.0 | 84.74 Neigh | 0.037613 | 0.037613 | 0.037613 | 0.0 | 3.18 Comm | 0.0347 | 0.0347 | 0.0347 | 0.0 | 2.94 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.02 Modify | 0.0012472 | 0.0012472 | 0.0012472 | 0.0 | 0.11 Other | | 0.1065 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 1530372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530372 -409.79999 -409.79999 363.20595 -134.16425 17.959556 1205.8225 -409.79999 0 1530400 -409.80562 -409.80562 8.4569901 -35.420777 82.260453 -21.468706 -409.80562 0 1530500 -409.806 -409.806 2.260712 0.58171115 -1.6453414 7.8457662 -409.806 0 1530600 -409.806 -409.806 -1.0070771 -1.7974344 -2.4369396 1.2131429 -409.806 0 1530700 -409.806 -409.806 -0.26472003 0.013551679 -0.20388772 -0.60382403 -409.806 0 1530800 -409.806 -409.806 0.02516788 0.05907341 0.05635777 -0.039927541 -409.806 0 1530815 -409.806 -409.806 0.024032988 0.026210965 0.024752271 0.021135727 -409.806 0 Loop time of 0.545686 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 = -409.799988289 -409.806002747 -409.806002747 Force two-norm initial, final = 1.08966 3.66953e-05 Force max component initial, final = 1.03312 2.24682e-05 Final line search alpha, max atom move = 1 2.24682e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43515 | 0.43515 | 0.43515 | 0.0 | 79.74 Neigh | 0.046034 | 0.046034 | 0.046034 | 0.0 | 8.44 Comm | 0.017123 | 0.017123 | 0.017123 | 0.0 | 3.14 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.09 Other | | 0.04676 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 1530815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530815 -409.72765 -409.72765 312.6244 -144.74977 14.269107 1068.3539 -409.72765 0 1530900 -409.73226 -409.73226 16.98006 -2.0095195 14.308324 38.641377 -409.73226 0 1531000 -409.7323 -409.7323 0.6222248 2.2012583 0.79025486 -1.1248387 -409.7323 0 1531100 -409.7323 -409.7323 -0.0028692665 -0.096244531 -0.28838757 0.3760243 -409.7323 0 1531200 -409.7323 -409.7323 0.047581773 0.99744054 0.58772039 -1.4424156 -409.7323 0 1531300 -409.7323 -409.7323 0.018280786 0.010788983 0.032730324 0.011323052 -409.7323 0 1531400 -409.7323 -409.7323 0.0008576434 -0.015918212 0.0073896951 0.011101447 -409.7323 0 1531500 -409.7323 -409.7323 0.00052031161 0.00063913257 0.0039203894 -0.0029985871 -409.7323 0 1531600 -409.7323 -409.7323 2.5848844e-07 3.1639365e-07 7.6158027e-08 3.8291364e-07 -409.7323 0 1531661 -409.7323 -409.7323 -4.351129e-08 -1.1923725e-07 -6.272726e-08 5.1430646e-08 -409.7323 0 Loop time of 0.934711 on 1 procs for 846 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.727648754 -409.732298638 -409.732298638 Force two-norm initial, final = 0.967048 1.24085e-10 Force max component initial, final = 0.915635 1.02238e-10 Final line search alpha, max atom move = 1 1.02238e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78303 | 0.78303 | 0.78303 | 0.0 | 83.77 Neigh | 0.040829 | 0.040829 | 0.040829 | 0.0 | 4.37 Comm | 0.027803 | 0.027803 | 0.027803 | 0.0 | 2.97 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.09 Other | | 0.08201 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1531661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531661 -409.66658 -409.66658 258.31781 -137.06115 9.6904058 902.32417 -409.66658 0 1531700 -409.66976 -409.66976 -16.116452 -10.687713 -71.432329 33.770685 -409.66976 0 1531800 -409.66989 -409.66989 0.017573094 0.20879874 -0.063415739 -0.092663723 -409.66989 0 1531900 -409.66989 -409.66989 0.054338097 0.93388892 -0.069049938 -0.70182469 -409.66989 0 1532000 -409.66989 -409.66989 0.00026352764 -0.0069738036 0.0059931002 0.0017712863 -409.66989 0 1532100 -409.66989 -409.66989 1.3142802e-07 -5.3662012e-07 7.6679395e-07 1.6411024e-07 -409.66989 0 1532200 -409.66989 -409.66989 -3.1296199e-08 -7.1215698e-08 -8.7629459e-08 6.4956561e-08 -409.66989 0 1532232 -409.66989 -409.66989 5.7929895e-09 2.0067556e-09 -1.8305487e-09 1.7202761e-08 -409.66989 0 Loop time of 0.636676 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 = -409.666582064 -409.669892107 -409.669892107 Force two-norm initial, final = 0.818306 1.56399e-11 Force max component initial, final = 0.773558 1.47463e-11 Final line search alpha, max atom move = 1 1.47463e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53661 | 0.53661 | 0.53661 | 0.0 | 84.28 Neigh | 0.023995 | 0.023995 | 0.023995 | 0.0 | 3.77 Comm | 0.019257 | 0.019257 | 0.019257 | 0.0 | 3.02 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.09 Other | | 0.05612 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1532232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532232 -409.61663 -409.61663 212.09562 -100.28488 7.4825335 729.08919 -409.61663 0 1532300 -409.61878 -409.61878 -0.95957946 -2.6101791 -2.317668 2.0491087 -409.61878 0 1532400 -409.6188 -409.6188 0.12203732 -0.087531442 0.043005839 0.41063755 -409.6188 0 1532500 -409.6188 -409.6188 -0.033214207 -0.080782821 0.1699572 -0.188817 -409.6188 0 1532564 -409.6188 -409.6188 0.0418061 0.044183676 0.036024026 0.045210599 -409.6188 0 Loop time of 0.380725 on 1 procs for 332 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.616625384 -409.618803158 -409.618803158 Force two-norm initial, final = 0.660181 7.51516e-05 Force max component initial, final = 0.625194 3.87653e-05 Final line search alpha, max atom move = 1 3.87653e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31003 | 0.31003 | 0.31003 | 0.0 | 81.43 Neigh | 0.026117 | 0.026117 | 0.026117 | 0.0 | 6.86 Comm | 0.01173 | 0.01173 | 0.01173 | 0.0 | 3.08 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.09 Other | | 0.03245 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1532564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532564 -409.57783 -409.57783 172.17132 -46.25685 7.4639694 555.30684 -409.57783 0 1532600 -409.57907 -409.57907 49.801916 104.31603 -9.5584205 54.64814 -409.57907 0 1532700 -409.57911 -409.57911 -0.81798219 -1.7993201 -0.63678967 -0.017836784 -409.57911 0 1532800 -409.57911 -409.57911 -1.014436 -0.094682744 -1.5130999 -1.4355255 -409.57911 0 1532900 -409.57911 -409.57911 -0.40258143 -1.0115376 0.054434247 -0.25064099 -409.57911 0 1533000 -409.57911 -409.57911 -0.03023671 -0.026207017 -0.055897336 -0.0086057764 -409.57911 0 1533100 -409.57911 -409.57911 -0.00010280783 0.00068661829 0.00025863156 -0.0012536733 -409.57911 0 1533200 -409.57911 -409.57911 -3.8600956e-05 -5.3712698e-05 -2.6524956e-05 -3.5565216e-05 -409.57911 0 1533300 -409.57911 -409.57911 -9.6044746e-09 2.195468e-07 -2.0076696e-07 -4.7593263e-08 -409.57911 0 1533326 -409.57911 -409.57911 1.2459667e-07 -2.0837397e-06 3.1213183e-06 -6.6378862e-07 -409.57911 0 Loop time of 0.854079 on 1 procs for 762 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.577825382 -409.579112112 -409.579112112 Force two-norm initial, final = 0.500534 3.28459e-09 Force max component initial, final = 0.47627 2.67748e-09 Final line search alpha, max atom move = 1 2.67748e-09 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72466 | 0.72466 | 0.72466 | 0.0 | 84.85 Neigh | 0.027404 | 0.027404 | 0.027404 | 0.0 | 3.21 Comm | 0.024954 | 0.024954 | 0.024954 | 0.0 | 2.92 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.09 Other | | 0.07612 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533326 -409.55069 -409.55069 126.72206 -4.4787008 5.8252151 378.81967 -409.55069 0 1533400 -409.5513 -409.5513 -11.260562 -12.996448 -2.9338161 -17.851422 -409.5513 0 1533500 -409.55131 -409.55131 -1.7220252 -2.9556367 -1.4817074 -0.72873149 -409.55131 0 1533600 -409.55131 -409.55131 -0.037507232 -0.085786501 -0.036087051 0.009351857 -409.55131 0 1533700 -409.55131 -409.55131 0.00021710326 0.00089999338 -0.00010058459 -0.00014809902 -409.55131 0 1533703 -409.55131 -409.55131 1.5804317e-05 1.7370892e-05 1.4862082e-05 1.5179978e-05 -409.55131 0 Loop time of 0.433504 on 1 procs for 377 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.550693349 -409.551311492 -409.551311492 Force two-norm initial, final = 0.340871 1.26682e-07 Force max component initial, final = 0.324955 3.23113e-08 Final line search alpha, max atom move = 1 3.23113e-08 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3599 | 0.3599 | 0.3599 | 0.0 | 83.02 Neigh | 0.021624 | 0.021624 | 0.021624 | 0.0 | 4.99 Comm | 0.0134 | 0.0134 | 0.0134 | 0.0 | 3.09 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.09 Other | | 0.03809 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533703 -409.53615 -409.53615 70.668752 12.243514 -0.1363024 199.89905 -409.53615 0 1533800 -409.53634 -409.53634 -2.7799603 -4.4782768 -2.8487803 -1.0128237 -409.53634 0 1533900 -409.53634 -409.53634 -0.95258395 -0.18194615 -0.85282588 -1.8229798 -409.53634 0 1534000 -409.53634 -409.53634 -0.031111058 -0.11853548 -0.012631741 0.037834046 -409.53634 0 1534100 -409.53634 -409.53634 0.011587574 0.0075090515 0.01401852 0.01323515 -409.53634 0 1534200 -409.53634 -409.53634 0.0006540082 0.00043730443 0.0005866733 0.00093804685 -409.53634 0 1534284 -409.53634 -409.53634 4.3865925e-07 1.5336111e-06 -7.8860613e-07 5.7097278e-07 -409.53634 0 Loop time of 0.654118 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 = -409.536153391 -409.536336466 -409.536336466 Force two-norm initial, final = 0.180637 2.26587e-09 Force max component initial, final = 0.171496 1.31578e-09 Final line search alpha, max atom move = 1 1.31578e-09 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56189 | 0.56189 | 0.56189 | 0.0 | 85.90 Neigh | 0.01195 | 0.01195 | 0.01195 | 0.0 | 1.83 Comm | 0.0191 | 0.0191 | 0.0191 | 0.0 | 2.92 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.10 Other | | 0.06041 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534284 -409.53499 -409.53499 8.8066814 14.381836 -10.466269 22.504477 -409.53499 0 1534300 -409.535 -409.535 0.84281439 -0.24917663 0.94147282 1.836147 -409.535 0 1534400 -409.535 -409.535 1.0052403 1.3187202 0.088196735 1.6088038 -409.535 0 1534500 -409.535 -409.535 0.19443822 0.27098823 0.032946851 0.27937958 -409.535 0 1534600 -409.535 -409.535 0.22498159 0.10249693 0.40259584 0.16985198 -409.535 0 1534700 -409.535 -409.535 0.0057143746 -0.094149081 -0.025343105 0.13663531 -409.535 0 1534800 -409.535 -409.535 0.00015832211 5.27939e-05 0.00058876484 -0.00016659241 -409.535 0 1534900 -409.535 -409.535 4.0834573e-06 2.7584365e-06 5.5972496e-06 3.8946857e-06 -409.535 0 1534964 -409.535 -409.535 1.3150405e-08 1.0142797e-07 -5.599469e-08 -5.9820709e-09 -409.535 0 Loop time of 0.752231 on 1 procs for 680 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.534987067 -409.534998696 -409.534998696 Force two-norm initial, final = 0.0284616 1.00093e-10 Force max component initial, final = 0.0193082 8.70219e-11 Final line search alpha, max atom move = 1 8.70219e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65649 | 0.65649 | 0.65649 | 0.0 | 87.27 Neigh | 0.0034218 | 0.0034218 | 0.0034218 | 0.0 | 0.45 Comm | 0.021308 | 0.021308 | 0.021308 | 0.0 | 2.83 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.10 Other | | 0.07011 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1534964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534964 -409.54714 -409.54714 -53.105588 12.317537 -20.747835 -150.88647 -409.54714 0 1535000 -409.54725 -409.54725 13.528574 24.193887 3.8734112 12.518425 -409.54725 0 1535100 -409.54725 -409.54725 1.0941228 1.2651209 0.78308649 1.2341609 -409.54725 0 1535200 -409.54725 -409.54725 0.030244823 -0.008380023 -0.08984166 0.18895615 -409.54725 0 1535300 -409.54725 -409.54725 0.063807444 -0.15640007 -0.059091729 0.40691413 -409.54725 0 1535400 -409.54725 -409.54725 0.01704493 0.016553378 0.019909087 0.014672324 -409.54725 0 1535500 -409.54725 -409.54725 4.0070762e-05 3.5609247e-05 2.3327485e-05 6.1275553e-05 -409.54725 0 1535600 -409.54725 -409.54725 7.0238219e-08 -4.3141888e-06 1.6064014e-06 2.9185021e-06 -409.54725 0 1535700 -409.54725 -409.54725 2.8017684e-09 -6.2935061e-09 2.0555647e-08 -5.8568355e-09 -409.54725 0 1535747 -409.54725 -409.54725 -4.7419316e-08 -6.7860391e-08 -1.5723579e-08 -5.8673979e-08 -409.54725 0 Loop time of 0.859111 on 1 procs for 783 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.547140645 -409.547254141 -409.547254141 Force two-norm initial, final = 0.138179 7.83075e-11 Force max component initial, final = 0.129457 5.82189e-11 Final line search alpha, max atom move = 1 5.82189e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74562 | 0.74562 | 0.74562 | 0.0 | 86.79 Neigh | 0.0089746 | 0.0089746 | 0.0089746 | 0.0 | 1.04 Comm | 0.024658 | 0.024658 | 0.024658 | 0.0 | 2.87 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.10 Other | | 0.07883 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1535747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535747 -409.5717 -409.5717 -110.33056 16.330315 -26.316702 -321.00529 -409.5717 0 1535800 -409.57217 -409.57217 -0.1400961 0.63885894 -1.5549031 0.49575584 -409.57217 0 1535900 -409.57217 -409.57217 -0.024104847 -0.19240903 1.6488553 -1.5287608 -409.57217 0 1536000 -409.57217 -409.57217 0.0058559632 0.0077623652 0.0048258405 0.0049796837 -409.57217 0 1536100 -409.57217 -409.57217 -6.6560878e-06 -0.0004716621 -7.5990894e-05 0.00052768473 -409.57217 0 1536200 -409.57217 -409.57217 6.1317485e-08 1.5113587e-07 5.8485674e-07 -5.5204015e-07 -409.57217 0 1536231 -409.57217 -409.57217 -6.0448482e-09 -6.0975762e-09 -5.8210696e-09 -6.2158988e-09 -409.57217 0 Loop time of 0.520296 on 1 procs for 484 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.57169857 -409.572173948 -409.572173948 Force two-norm initial, final = 0.290399 1.26103e-11 Force max component initial, final = 0.275401 5.33287e-12 Final line search alpha, max atom move = 1 5.33287e-12 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44379 | 0.44379 | 0.44379 | 0.0 | 85.30 Neigh | 0.013594 | 0.013594 | 0.013594 | 0.0 | 2.61 Comm | 0.01543 | 0.01543 | 0.01543 | 0.0 | 2.97 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.10 Other | | 0.04686 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1536231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536231 -409.60766 -409.60766 -158.18895 42.302403 -26.432691 -490.43656 -409.60766 0 1536300 -409.60873 -409.60873 6.0373398 1.834133 -16.783334 33.06122 -409.60873 0 1536400 -409.60874 -409.60874 2.9669606 0.10092456 2.3116132 6.4883442 -409.60874 0 1536500 -409.60874 -409.60874 -0.12936143 -1.0456584 -1.6864444 2.3440185 -409.60874 0 1536600 -409.60874 -409.60874 0.28890791 1.3322608 -0.42686495 -0.03867215 -409.60874 0 1536700 -409.60874 -409.60874 0.019146965 0.030300909 0.004211512 0.022928474 -409.60874 0 1536800 -409.60874 -409.60874 -0.0002723655 -0.0009165015 0.00017539755 -7.5992542e-05 -409.60874 0 1536900 -409.60874 -409.60874 -2.7371772e-06 3.4738428e-06 3.251831e-06 -1.4937205e-05 -409.60874 0 1537000 -409.60874 -409.60874 -2.1345516e-07 -1.0071738e-07 -3.308355e-07 -2.0881261e-07 -409.60874 0 1537066 -409.60874 -409.60874 2.1205754e-09 -4.219386e-09 5.5591997e-09 5.0219127e-09 -409.60874 0 Loop time of 0.954639 on 1 procs for 835 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.607660288 -409.608739968 -409.608739968 Force two-norm initial, final = 0.442607 1.34799e-11 Force max component initial, final = 0.420717 4.76827e-12 Final line search alpha, max atom move = 1 4.76827e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8063 | 0.8063 | 0.8063 | 0.0 | 84.46 Neigh | 0.031358 | 0.031358 | 0.031358 | 0.0 | 3.28 Comm | 0.028462 | 0.028462 | 0.028462 | 0.0 | 2.98 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.09 Other | | 0.08747 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1537066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537066 -409.65472 -409.65472 -201.74521 83.293651 -24.037184 -664.4921 -409.65472 0 1537100 -409.65657 -409.65657 13.83512 20.409342 41.58041 -20.484392 -409.65657 0 1537200 -409.65666 -409.65666 0.64921754 0.5747568 0.71141205 0.66148376 -409.65666 0 1537300 -409.65666 -409.65666 -0.22533336 -0.29905086 -0.21747484 -0.15947438 -409.65666 0 1537400 -409.65666 -409.65666 -0.046327782 -0.072267324 -0.035553106 -0.031162915 -409.65666 0 1537500 -409.65666 -409.65666 0.02267372 -0.0060427019 0.010566606 0.063497258 -409.65666 0 1537600 -409.65666 -409.65666 -0.00020192572 -0.0012307978 0.00048877029 0.00013625038 -409.65666 0 1537700 -409.65666 -409.65666 -8.5815227e-06 -1.0996502e-05 -2.3701674e-06 -1.2377899e-05 -409.65666 0 1537800 -409.65666 -409.65666 3.0995633e-09 1.5940586e-10 7.6653106e-08 -6.7513822e-08 -409.65666 0 1537816 -409.65666 -409.65666 1.5427097e-07 5.7123032e-08 1.7909987e-07 2.2659e-07 -409.65666 0 Loop time of 0.84968 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 = -409.654722313 -409.656662612 -409.656662612 Force two-norm initial, final = 0.599794 2.93035e-10 Force max component initial, final = 0.569941 1.94361e-10 Final line search alpha, max atom move = 1 1.94361e-10 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70006 | 0.70006 | 0.70006 | 0.0 | 82.39 Neigh | 0.047639 | 0.047639 | 0.047639 | 0.0 | 5.61 Comm | 0.026134 | 0.026134 | 0.026134 | 0.0 | 3.08 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.09 Other | | 0.07492 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1537816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537816 -409.71335 -409.71335 -250.44894 113.03552 -22.968475 -841.41385 -409.71335 0 1537900 -409.71638 -409.71638 -28.597582 -27.019839 -16.88122 -41.891687 -409.71638 0 1538000 -409.71643 -409.71643 -0.40680427 -7.1594142 3.5776268 2.3613746 -409.71643 0 1538100 -409.71644 -409.71644 0.03036684 -0.033560426 -0.030564768 0.15522571 -409.71644 0 1538200 -409.71644 -409.71644 -0.075158917 -0.098940463 -0.046081543 -0.080454745 -409.71644 0 1538300 -409.71644 -409.71644 2.8712807e-05 2.4183617e-05 2.933078e-05 3.2624023e-05 -409.71644 0 1538400 -409.71644 -409.71644 7.732864e-09 1.0552738e-08 6.1320465e-09 6.5138076e-09 -409.71644 0 1538414 -409.71644 -409.71644 -3.1689719e-08 -6.5157533e-08 -6.1182669e-08 3.1271046e-08 -409.71644 0 Loop time of 0.710363 on 1 procs for 598 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.713354806 -409.716435064 -409.716435064 Force two-norm initial, final = 0.758549 8.13746e-11 Force max component initial, final = 0.721542 5.58537e-11 Final line search alpha, max atom move = 1 5.58537e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57375 | 0.57375 | 0.57375 | 0.0 | 80.77 Neigh | 0.051451 | 0.051451 | 0.051451 | 0.0 | 7.24 Comm | 0.022264 | 0.022264 | 0.022264 | 0.0 | 3.13 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.10 Other | | 0.06209 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1538414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538414 -409.78435 -409.78435 -304.7281 116.91118 -25.291134 -1005.8043 -409.78435 0 1538500 -409.78876 -409.78876 -25.82348 -14.031706 -49.794491 -13.644241 -409.78876 0 1538600 -409.78878 -409.78878 0.10126331 1.216024 -0.59314717 -0.3190869 -409.78878 0 1538700 -409.78878 -409.78878 -0.22120012 -0.82594236 -0.38144236 0.54378437 -409.78878 0 1538800 -409.78878 -409.78878 -1.2525639 -0.29600016 -1.7989674 -1.6627241 -409.78878 0 1538900 -409.78878 -409.78878 -0.019534104 -0.024651193 -0.017686051 -0.016265068 -409.78878 0 1538937 -409.78878 -409.78878 0.014020521 0.0056687438 0.029894456 0.0064983643 -409.78878 0 Loop time of 0.627557 on 1 procs for 523 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.784346215 -409.788777101 -409.788777101 Force two-norm initial, final = 0.904279 2.7634e-05 Force max component initial, final = 0.862293 2.56218e-05 Final line search alpha, max atom move = 1 2.56218e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50658 | 0.50658 | 0.50658 | 0.0 | 80.72 Neigh | 0.044982 | 0.044982 | 0.044982 | 0.0 | 7.17 Comm | 0.019893 | 0.019893 | 0.019893 | 0.0 | 3.17 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.10 Other | | 0.0554 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1538937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538937 -409.86794 -409.86794 -353.24242 104.54931 -27.871702 -1136.4049 -409.86794 0 1539000 -409.87364 -409.87364 9.9473095 8.9445891 31.975656 -11.078317 -409.87364 0 1539100 -409.87372 -409.87372 2.3295392 -0.20287716 4.158775 3.0327198 -409.87372 0 1539200 -409.87372 -409.87372 1.3726352 -0.49232005 2.3015528 2.3086728 -409.87372 0 1539300 -409.87372 -409.87372 -0.47099804 -1.2535659 0.54177842 -0.7012066 -409.87372 0 1539400 -409.87372 -409.87372 -0.54193109 -0.20715472 0.34630052 -1.7649391 -409.87372 0 1539500 -409.87372 -409.87372 -0.11861163 0.04967653 -0.062480982 -0.34303043 -409.87372 0 1539600 -409.87372 -409.87372 -0.038849303 -0.089074002 0.033177292 -0.060651199 -409.87372 0 1539700 -409.87372 -409.87372 -0.037657987 -0.050807075 -0.014169631 -0.047997255 -409.87372 0 1539800 -409.87372 -409.87372 6.8662162e-05 -0.00062296813 0.00029106812 0.00053788649 -409.87372 0 1539900 -409.87372 -409.87372 -1.3150388e-10 -3.3347704e-06 3.593704e-06 -2.5932808e-07 -409.87372 0 1540000 -409.87372 -409.87372 -8.5294158e-09 -1.1867462e-08 -2.817898e-08 1.4458194e-08 -409.87372 0 1540038 -409.87372 -409.87372 1.5474635e-08 2.3714222e-08 8.2893769e-09 1.4420307e-08 -409.87372 0 Loop time of 1.23509 on 1 procs for 1101 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.867937502 -409.873720903 -409.873720903 Force two-norm initial, final = 1.02015 2.68226e-11 Force max component initial, final = 0.97396 2.03138e-11 Final line search alpha, max atom move = 1 2.03138e-11 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0448 | 1.0448 | 1.0448 | 0.0 | 84.59 Neigh | 0.038764 | 0.038764 | 0.038764 | 0.0 | 3.14 Comm | 0.036784 | 0.036784 | 0.036784 | 0.0 | 2.98 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.0012014 | 0.0012014 | 0.0012014 | 0.0 | 0.10 Other | | 0.1134 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 1540038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540038 -409.96304 -409.96304 -387.09728 85.492486 -27.430101 -1219.3542 -409.96304 0 1540100 -409.9697 -409.9697 -10.443264 -22.757123 24.190123 -32.762794 -409.9697 0 1540200 -409.96991 -409.96991 -0.57825254 -4.0306533 -0.91855382 3.2144495 -409.96991 0 1540300 -409.96993 -409.96993 -1.3563358 -0.94439994 -4.0373236 0.91271599 -409.96993 0 1540400 -409.96993 -409.96993 -0.0066168011 -0.0055517446 -0.018182441 0.0038837818 -409.96993 0 1540500 -409.96993 -409.96993 0.0022760737 -0.0016054392 0.00040624006 0.0080274202 -409.96993 0 1540600 -409.96993 -409.96993 7.8752786e-05 0.00016534303 -5.9111157e-05 0.00013002648 -409.96993 0 1540700 -409.96993 -409.96993 2.5667851e-07 6.8581244e-07 -3.8392276e-07 4.6814584e-07 -409.96993 0 1540800 -409.96993 -409.96993 -5.6744286e-09 -9.7494475e-09 -1.4485364e-08 7.2115259e-09 -409.96993 0 1540847 -409.96993 -409.96993 -3.6233685e-10 -7.6993138e-11 1.0420608e-09 -2.0520782e-09 -409.96993 0 Loop time of 0.907064 on 1 procs for 809 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.963035949 -409.969928487 -409.969928487 Force two-norm initial, final = 1.09489 3.52813e-12 Force max component initial, final = 1.04469 1.75843e-12 Final line search alpha, max atom move = 1 1.75843e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72823 | 0.72823 | 0.72823 | 0.0 | 80.28 Neigh | 0.07159 | 0.07159 | 0.07159 | 0.0 | 7.89 Comm | 0.028564 | 0.028564 | 0.028564 | 0.0 | 3.15 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.09 Other | | 0.07769 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 134 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540847 -410.06687 -410.06687 -401.95964 60.079034 -17.389272 -1248.5687 -410.06687 0 1540900 -410.07424 -410.07424 44.698524 59.660626 37.334497 37.10045 -410.07424 0 1541000 -410.07441 -410.07441 0.81494738 1.4860094 4.941766 -3.9829333 -410.07441 0 1541100 -410.07441 -410.07441 -0.16414372 -0.081177637 0.62784001 -1.0390935 -410.07441 0 1541200 -410.07441 -410.07441 0.24337448 1.1598745 -0.35669309 -0.073057937 -410.07441 0 1541300 -410.07441 -410.07441 -0.0021419797 0.0023093761 0.0050850097 -0.013820325 -410.07441 0 1541400 -410.07441 -410.07441 8.1265805e-05 -0.00055374016 -0.00048667845 0.001284216 -410.07441 0 1541500 -410.07441 -410.07441 5.3147137e-07 4.1752295e-05 2.7377943e-05 -6.7535824e-05 -410.07441 0 1541600 -410.07441 -410.07441 1.2458213e-06 1.4973694e-06 1.0733185e-06 1.1667759e-06 -410.07441 0 1541656 -410.07441 -410.07441 1.2102401e-09 7.371027e-09 3.0779485e-09 -6.8182553e-09 -410.07441 0 Loop time of 0.914041 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 = -410.066874842 -410.074414908 -410.074414908 Force two-norm initial, final = 1.12254 1.00049e-11 Force max component initial, final = 1.06933 6.30928e-12 Final line search alpha, max atom move = 1 6.30928e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77204 | 0.77204 | 0.77204 | 0.0 | 84.47 Neigh | 0.030818 | 0.030818 | 0.030818 | 0.0 | 3.37 Comm | 0.027205 | 0.027205 | 0.027205 | 0.0 | 2.98 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.10 Other | | 0.0829 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1541656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541656 -410.17477 -410.17477 -391.60724 31.950305 11.30808 -1218.0801 -410.17477 0 1541700 -410.18204 -410.18204 -7.6950876 -41.992349 -47.9511 66.858187 -410.18204 0 1541800 -410.18228 -410.18228 -0.80288238 2.3570197 -14.427551 9.6618846 -410.18228 0 1541900 -410.18229 -410.18229 0.14682148 0.19752782 0.43442206 -0.19148545 -410.18229 0 1542000 -410.18229 -410.18229 0.00042082076 -0.0030783403 -0.006312049 0.010652852 -410.18229 0 1542100 -410.18229 -410.18229 -6.3769222e-06 -2.2497143e-05 1.1144493e-05 -7.7781166e-06 -410.18229 0 1542200 -410.18229 -410.18229 2.1803825e-07 1.9491535e-07 2.2561313e-07 2.3358628e-07 -410.18229 0 1542263 -410.18229 -410.18229 2.0374884e-08 2.3920895e-08 3.1241712e-08 5.9620464e-09 -410.18229 0 Loop time of 0.692406 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 = -410.174772883 -410.182286011 -410.182286011 Force two-norm initial, final = 1.09738 3.41289e-11 Force max component initial, final = 1.04284 2.67378e-11 Final line search alpha, max atom move = 1 2.67378e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56376 | 0.56376 | 0.56376 | 0.0 | 81.42 Neigh | 0.045995 | 0.045995 | 0.045995 | 0.0 | 6.64 Comm | 0.021583 | 0.021583 | 0.021583 | 0.0 | 3.12 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.09 Other | | 0.06033 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 1542263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542263 -410.2801 -410.2801 -355.61459 -3.3773686 59.308716 -1122.7751 -410.2801 0 1542300 -410.28638 -410.28638 -15.786631 -39.508644 98.868344 -106.71959 -410.28638 0 1542400 -410.28678 -410.28678 8.9767143 10.569742 9.147522 7.2128792 -410.28678 0 1542500 -410.28679 -410.28679 0.19362153 -0.8278603 -0.15070133 1.5594262 -410.28679 0 1542600 -410.28679 -410.28679 0.25254774 -0.27020502 1.3867105 -0.35886225 -410.28679 0 1542700 -410.28679 -410.28679 0.0038862217 -0.016078526 -0.001287761 0.029024952 -410.28679 0 1542800 -410.28679 -410.28679 6.3124356e-06 -3.5275786e-06 4.9573585e-05 -2.71087e-05 -410.28679 0 1542900 -410.28679 -410.28679 -1.3095533e-06 -1.7180699e-06 -1.9424047e-06 -2.6818523e-07 -410.28679 0 1542983 -410.28679 -410.28679 3.4606969e-07 3.6799237e-07 3.5078253e-07 3.1943418e-07 -410.28679 0 Loop time of 0.835064 on 1 procs for 720 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.280095503 -410.286786515 -410.286786515 Force two-norm initial, final = 1.01536 5.47864e-10 Force max component initial, final = 0.960921 3.14794e-10 Final line search alpha, max atom move = 1 3.14794e-10 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69221 | 0.69221 | 0.69221 | 0.0 | 82.89 Neigh | 0.041182 | 0.041182 | 0.041182 | 0.0 | 4.93 Comm | 0.025551 | 0.025551 | 0.025551 | 0.0 | 3.06 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.09 Other | | 0.07521 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 1542983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542983 -410.37489 -410.37489 -299.05351 -54.233878 119.20624 -962.1329 -410.37489 0 1543000 -410.37951 -410.37951 15.591352 -5.5939441 49.339784 3.0282147 -410.37951 0 1543100 -410.38003 -410.38003 23.323115 43.016767 14.207 12.745577 -410.38003 0 1543200 -410.38003 -410.38003 -1.9875975 -1.8478528 -2.5463653 -1.5685745 -410.38003 0 1543300 -410.38004 -410.38004 1.2474315 2.4414276 1.7020806 -0.40121375 -410.38004 0 1543400 -410.38004 -410.38004 0.65875741 0.3927843 0.84873596 0.73475198 -410.38004 0 1543500 -410.38004 -410.38004 0.018129218 -0.0063696053 0.082490375 -0.021733115 -410.38004 0 1543574 -410.38004 -410.38004 0.00071776418 0.00102545 0.00012688522 0.0010009573 -410.38004 0 Loop time of 0.684708 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 = -410.374888405 -410.38003609 -410.38003609 Force two-norm initial, final = 0.878659 1.37444e-06 Force max component initial, final = 0.823194 8.7705e-07 Final line search alpha, max atom move = 1 8.7705e-07 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55722 | 0.55722 | 0.55722 | 0.0 | 81.38 Neigh | 0.04468 | 0.04468 | 0.04468 | 0.0 | 6.53 Comm | 0.021232 | 0.021232 | 0.021232 | 0.0 | 3.10 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.09 Other | | 0.0608 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 85 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 : 1543574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543574 -410.45116 -410.45116 -226.23948 -120.73589 182.84977 -740.83233 -410.45116 0 1543600 -410.45416 -410.45416 -77.817133 18.010603 -140.55081 -110.91119 -410.45416 0 1543700 -410.45435 -410.45435 5.4850791 1.7749452 -3.5427702 18.223062 -410.45435 0 1543800 -410.45436 -410.45436 -2.3040051 -6.0685181 1.8138038 -2.6573009 -410.45436 0 1543900 -410.45436 -410.45436 -2.0758831 -3.5228806 -3.5576372 0.85286859 -410.45436 0 1544000 -410.45436 -410.45436 -0.007331819 -0.0003171927 -0.041024987 0.019346722 -410.45436 0 1544100 -410.45436 -410.45436 -0.002300969 0.022908401 -0.026936251 -0.0028750562 -410.45436 0 1544200 -410.45436 -410.45436 -0.00078284454 -0.00086485439 -0.00090354459 -0.00058013462 -410.45436 0 1544300 -410.45436 -410.45436 6.9153225e-06 -0.00013933642 0.00013603901 2.404338e-05 -410.45436 0 1544400 -410.45436 -410.45436 -4.5979753e-09 -4.3802558e-09 4.508391e-09 -1.3922061e-08 -410.45436 0 1544468 -410.45436 -410.45436 2.2363974e-09 2.2699721e-10 2.2289019e-09 4.253293e-09 -410.45436 0 Loop time of 1.00651 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 = -410.451156055 -410.454358763 -410.454358763 Force two-norm initial, final = 0.698729 5.2951e-12 Force max component initial, final = 0.633699 3.63893e-12 Final line search alpha, max atom move = 1 3.63893e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8424 | 0.8424 | 0.8424 | 0.0 | 83.70 Neigh | 0.040988 | 0.040988 | 0.040988 | 0.0 | 4.07 Comm | 0.030982 | 0.030982 | 0.030982 | 0.0 | 3.08 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.09 Other | | 0.09101 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 1544468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544468 -410.50256 -410.50256 -141.52144 -194.69723 243.20428 -473.07138 -410.50256 0 1544500 -410.50392 -410.50392 6.5104733 21.206396 -15.111568 13.436591 -410.50392 0 1544600 -410.50397 -410.50397 -2.2669958 -2.3647529 -0.68730261 -3.7489319 -410.50397 0 1544700 -410.50397 -410.50397 -1.4070756 -1.8414895 -3.0036803 0.623943 -410.50397 0 1544800 -410.50397 -410.50397 -0.63996753 0.71610646 -1.2957305 -1.3402785 -410.50397 0 1544900 -410.50397 -410.50397 -0.0015294529 -0.0043090464 -0.0011991152 0.00091980283 -410.50397 0 1545000 -410.50397 -410.50397 -5.8160909e-05 0.00034308292 0.00047890528 -0.00099647092 -410.50397 0 1545100 -410.50397 -410.50397 3.4740848e-05 6.7827736e-05 -1.1949669e-05 4.8344478e-05 -410.50397 0 1545200 -410.50397 -410.50397 2.5389922e-08 4.1477005e-07 -2.6063687e-07 -7.7963415e-08 -410.50397 0 1545265 -410.50397 -410.50397 5.462335e-08 4.4989182e-08 4.6307941e-08 7.2572926e-08 -410.50397 0 Loop time of 0.905783 on 1 procs for 797 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.502563015 -410.503973918 -410.503973918 Force two-norm initial, final = 0.507489 8.43794e-11 Force max component initial, final = 0.404588 6.20755e-11 Final line search alpha, max atom move = 1 6.20755e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76792 | 0.76792 | 0.76792 | 0.0 | 84.78 Neigh | 0.026272 | 0.026272 | 0.026272 | 0.0 | 2.90 Comm | 0.02693 | 0.02693 | 0.02693 | 0.0 | 2.97 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.10 Other | | 0.08363 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545265 -410.52625 -410.52625 -55.109231 -265.92672 292.00551 -191.40648 -410.52625 0 1545300 -410.52657 -410.52657 3.6848154 3.7003594 2.8887789 4.4653079 -410.52657 0 1545400 -410.52658 -410.52658 0.97706178 0.71141237 0.43112323 1.7886497 -410.52658 0 1545500 -410.52658 -410.52658 1.8362284 2.0369832 2.4311842 1.0405178 -410.52658 0 1545600 -410.52658 -410.52658 0.40240222 0.63910682 0.076085528 0.49201432 -410.52658 0 1545700 -410.52658 -410.52658 -0.29652143 -0.45469446 -0.052106776 -0.38276304 -410.52658 0 1545800 -410.52658 -410.52658 -0.052428458 0.090160933 -0.077062289 -0.17038402 -410.52658 0 1545900 -410.52658 -410.52658 -0.002836364 -0.0024750926 -0.012073773 0.0060397732 -410.52658 0 1546000 -410.52658 -410.52658 0.0010321805 0.0010712992 0.0023242253 -0.00029898304 -410.52658 0 1546100 -410.52658 -410.52658 2.2238396e-08 4.6607869e-08 5.6660379e-07 -5.4649648e-07 -410.52658 0 1546139 -410.52658 -410.52658 -9.4577017e-08 -7.1892181e-08 -9.6137642e-08 -1.1570123e-07 -410.52658 0 Loop time of 0.959246 on 1 procs for 874 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.526250356 -410.526579072 -410.526579072 Force two-norm initial, final = 0.381644 1.48359e-10 Force max component initial, final = 0.249707 9.89471e-11 Final line search alpha, max atom move = 1 9.89471e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83275 | 0.83275 | 0.83275 | 0.0 | 86.81 Neigh | 0.0075433 | 0.0075433 | 0.0075433 | 0.0 | 0.79 Comm | 0.027939 | 0.027939 | 0.027939 | 0.0 | 2.91 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.10 Other | | 0.0899 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19754 ave 19754 max 19754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19754 Ave neighs/atom = 170.293 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 : 1546139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546139 -410.52381 -410.52381 19.17672 -325.00621 322.45691 60.079459 -410.52381 0 1546200 -410.52392 -410.52392 1.761805 0.91981421 2.2207742 2.1448265 -410.52392 0 1546300 -410.52392 -410.52392 0.60036749 0.26515558 1.5029003 0.033046623 -410.52392 0 1546400 -410.52392 -410.52392 0.12669368 -0.019911257 0.21046613 0.18952617 -410.52392 0 1546500 -410.52392 -410.52392 0.0014968458 0.0038203449 0.0047074065 -0.0040372142 -410.52392 0 1546555 -410.52392 -410.52392 -0.00028048772 -0.0005613156 -0.00018553393 -9.4613645e-05 -410.52392 0 Loop time of 0.450234 on 1 procs for 416 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.523806816 -410.523916917 -410.523916917 Force two-norm initial, final = 0.395578 8.79922e-07 Force max component initial, final = 0.277916 4.80129e-07 Final line search alpha, max atom move = 1 4.80129e-07 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39043 | 0.39043 | 0.39043 | 0.0 | 86.72 Neigh | 0.004091 | 0.004091 | 0.004091 | 0.0 | 0.91 Comm | 0.013007 | 0.013007 | 0.013007 | 0.0 | 2.89 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.09 Other | | 0.04221 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 1546555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546555 -410.50048 -410.50048 72.591407 -363.02615 332.24407 248.5563 -410.50048 0 1546600 -410.5009 -410.5009 10.573046 17.999117 0.27024503 13.449776 -410.5009 0 1546700 -410.50091 -410.50091 -1.2560127 -3.3190596 0.93762901 -1.3866074 -410.50091 0 1546800 -410.50091 -410.50091 -0.22573834 -0.66911893 0.44227091 -0.45036701 -410.50091 0 1546900 -410.50091 -410.50091 -0.22090541 -0.30043059 -0.096882994 -0.26540265 -410.50091 0 1547000 -410.50091 -410.50091 0.0048417607 -0.0093475076 -0.01241825 0.03629104 -410.50091 0 1547100 -410.50091 -410.50091 -2.1355652e-06 -4.7952649e-07 -1.3967257e-06 -4.5304433e-06 -410.50091 0 1547200 -410.50091 -410.50091 9.4276494e-07 9.69413e-07 7.5573241e-07 1.1031494e-06 -410.50091 0 1547300 -410.50091 -410.50091 -2.873587e-09 -1.9428573e-08 -4.6335895e-09 1.5441401e-08 -410.50091 0 1547400 -410.50091 -410.50091 6.2792738e-09 -1.7934272e-09 9.1520724e-09 1.1479176e-08 -410.50091 0 1547431 -410.50091 -410.50091 -4.8535479e-09 -5.7916258e-09 -2.3071796e-09 -6.4618384e-09 -410.50091 0 Loop time of 0.965557 on 1 procs for 876 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.500475568 -410.500907365 -410.500907365 Force two-norm initial, final = 0.477781 9.0928e-12 Force max component initial, final = 0.310432 5.52526e-12 Final line search alpha, max atom move = 1 5.52526e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8285 | 0.8285 | 0.8285 | 0.0 | 85.81 Neigh | 0.01824 | 0.01824 | 0.01824 | 0.0 | 1.89 Comm | 0.028125 | 0.028125 | 0.028125 | 0.0 | 2.91 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.09 Other | | 0.08958 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19754 ave 19754 max 19754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19754 Ave neighs/atom = 170.293 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547431 -410.53047 -410.53047 -80.398841 -8.5676079 50.463924 -283.09284 -410.53047 0 1547500 -410.53096 -410.53096 -2.1353134 7.2784486 -18.8337 5.149311 -410.53096 0 1547600 -410.53097 -410.53097 1.0589371 1.8711524 -1.1653178 2.4709769 -410.53097 0 1547700 -410.53097 -410.53097 0.8184925 2.9172973 -1.3932973 0.93147759 -410.53097 0 1547800 -410.53097 -410.53097 0.0014754001 -0.079800863 0.077382138 0.0068449254 -410.53097 0 1547900 -410.53097 -410.53097 -0.0079844665 -0.016982273 -0.010508775 0.0035376489 -410.53097 0 1548000 -410.53097 -410.53097 -7.3804739e-05 -7.1585852e-05 3.8581867e-05 -0.00018841023 -410.53097 0 1548100 -410.53097 -410.53097 5.943382e-07 6.7450979e-07 7.685994e-07 3.399054e-07 -410.53097 0 1548200 -410.53097 -410.53097 -2.4004984e-08 2.5351126e-08 -4.5916892e-09 -9.277439e-08 -410.53097 0 1548233 -410.53097 -410.53097 -1.3392633e-08 1.2750676e-09 -2.3909929e-08 -1.7543038e-08 -410.53097 0 Loop time of 0.900734 on 1 procs for 802 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.53046681 -410.530966568 -410.530966568 Force two-norm initial, final = 0.262641 2.57029e-11 Force max component initial, final = 0.242091 2.04441e-11 Final line search alpha, max atom move = 1 2.04441e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75979 | 0.75979 | 0.75979 | 0.0 | 84.35 Neigh | 0.031758 | 0.031758 | 0.031758 | 0.0 | 3.53 Comm | 0.026572 | 0.026572 | 0.026572 | 0.0 | 2.95 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.10 Other | | 0.08154 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 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 : 1548233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548233 -410.4972 -410.4972 89.105273 -383.58555 338.38257 312.51879 -410.4972 0 1548300 -410.49787 -410.49787 -5.1006767 -22.667364 4.7365914 2.6287429 -410.49787 0 1548400 -410.49788 -410.49788 -1.295259 -1.3363004 -1.6408583 -0.90861836 -410.49788 0 1548500 -410.49788 -410.49788 -0.085843266 0.072795077 -0.14088498 -0.1894399 -410.49788 0 1548600 -410.49788 -410.49788 0.0023438401 -0.0064163569 0.023110588 -0.0096627107 -410.49788 0 1548700 -410.49788 -410.49788 -0.00022379869 6.9340902e-05 0.0005121534 -0.0012528904 -410.49788 0 1548800 -410.49788 -410.49788 -2.7490636e-05 -2.9599135e-05 6.385685e-05 -0.00011672962 -410.49788 0 1548900 -410.49788 -410.49788 6.2819421e-07 -5.5868407e-07 -7.9066895e-07 3.2339357e-06 -410.49788 0 1548947 -410.49788 -410.49788 -3.1699251e-08 -2.7376476e-08 -3.2087295e-08 -3.5633981e-08 -410.49788 0 Loop time of 0.772216 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 = -410.497202476 -410.497878828 -410.497878828 Force two-norm initial, final = 0.522866 5.05488e-11 Force max component initial, final = 0.32801 3.04683e-11 Final line search alpha, max atom move = 1 3.04683e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66847 | 0.66847 | 0.66847 | 0.0 | 86.57 Neigh | 0.0098834 | 0.0098834 | 0.0098834 | 0.0 | 1.28 Comm | 0.022202 | 0.022202 | 0.022202 | 0.0 | 2.88 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.10 Other | | 0.07076 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548947 -410.45569 -410.45569 112.96122 -354.09718 309.52998 383.45087 -410.45569 0 1549000 -410.45662 -410.45662 -17.972442 -21.997381 -9.1575958 -22.762348 -410.45662 0 1549100 -410.45663 -410.45663 0.61204772 0.69212396 1.2918604 -0.14784114 -410.45663 0 1549200 -410.45663 -410.45663 0.017045261 0.20465707 -0.055103093 -0.098418197 -410.45663 0 1549300 -410.45663 -410.45663 0.0051968282 0.041723095 -0.014462429 -0.011670181 -410.45663 0 1549400 -410.45663 -410.45663 -2.6715817e-06 3.2674196e-07 -4.9357685e-06 -3.4057186e-06 -410.45663 0 1549500 -410.45663 -410.45663 -8.7884637e-09 -2.6481742e-08 -3.7066995e-09 3.8230501e-09 -410.45663 0 1549559 -410.45663 -410.45663 5.5621128e-09 8.2659334e-09 3.6876411e-09 4.7327638e-09 -410.45663 0 Loop time of 0.719091 on 1 procs for 612 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.455693102 -410.456630156 -410.456630156 Force two-norm initial, final = 0.534014 1.02418e-11 Force max component initial, final = 0.327915 7.07144e-12 Final line search alpha, max atom move = 1 7.07144e-12 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61847 | 0.61847 | 0.61847 | 0.0 | 86.01 Neigh | 0.011061 | 0.011061 | 0.011061 | 0.0 | 1.54 Comm | 0.021171 | 0.021171 | 0.021171 | 0.0 | 2.94 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.10 Other | | 0.06756 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19754 ave 19754 max 19754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19754 Ave neighs/atom = 170.293 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 : 1549559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549559 -410.41245 -410.41245 136.76815 -271.02977 268.18069 413.15353 -410.41245 0 1549600 -410.41342 -410.41342 6.937221 1.2181983 5.9872468 13.606218 -410.41342 0 1549700 -410.41345 -410.41345 0.27939298 0.60504558 -0.34536737 0.57850073 -410.41345 0 1549800 -410.41345 -410.41345 -0.0057938738 0.017411079 -0.022015689 -0.012777011 -410.41345 0 1549896 -410.41345 -410.41345 -0.015957631 -0.031125742 -0.02895581 0.012208658 -410.41345 0 Loop time of 0.38327 on 1 procs for 337 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.412452682 -410.413450811 -410.413450811 Force two-norm initial, final = 0.498486 3.82563e-05 Force max component initial, final = 0.353344 2.66286e-05 Final line search alpha, max atom move = 1 2.66286e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31896 | 0.31896 | 0.31896 | 0.0 | 83.22 Neigh | 0.017431 | 0.017431 | 0.017431 | 0.0 | 4.55 Comm | 0.011734 | 0.011734 | 0.011734 | 0.0 | 3.06 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.01 Modify | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.09 Other | | 0.03473 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 1549896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549896 -410.37248 -410.37248 162.35318 -140.05544 219.61108 407.50388 -410.37248 0 1549900 -410.37273 -410.37273 -331.28561 -413.33933 -639.81295 59.29545 -410.37273 0 1550000 -410.37337 -410.37337 18.255713 22.890997 10.752241 21.123899 -410.37337 0 1550100 -410.37337 -410.37337 0.277842 0.43647287 0.52146699 -0.12441386 -410.37337 0 1550200 -410.37337 -410.37337 0.21557063 0.093140871 0.30422513 0.24934589 -410.37337 0 1550300 -410.37337 -410.37337 0.023047061 0.045462251 -0.027419144 0.051098076 -410.37337 0 1550400 -410.37337 -410.37337 -0.0050217522 -0.0062482839 -0.0037433382 -0.0050736344 -410.37337 0 1550500 -410.37337 -410.37337 3.081373e-05 0.00012525358 -4.3256183e-05 1.0443796e-05 -410.37337 0 1550600 -410.37337 -410.37337 -4.6966545e-08 2.9542297e-06 -3.8871783e-06 7.9204898e-07 -410.37337 0 1550677 -410.37337 -410.37337 -8.718119e-09 -4.888435e-09 -3.6591394e-09 -1.7606783e-08 -410.37337 0 Loop time of 0.865507 on 1 procs for 781 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.372484313 -410.37336894 -410.37336894 Force two-norm initial, final = 0.431717 1.89982e-11 Force max component initial, final = 0.348547 1.50586e-11 Final line search alpha, max atom move = 1 1.50586e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74208 | 0.74208 | 0.74208 | 0.0 | 85.74 Neigh | 0.018124 | 0.018124 | 0.018124 | 0.0 | 2.09 Comm | 0.025247 | 0.025247 | 0.025247 | 0.0 | 2.92 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.10 Other | | 0.07903 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 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 : 1550677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550677 -410.33944 -410.33944 175.47572 -4.619824 166.26115 364.78584 -410.33944 0 1550700 -410.34002 -410.34002 8.3990591 21.913389 6.1819406 -2.8981527 -410.34002 0 1550800 -410.34008 -410.34008 5.0820842 6.9670413 5.443328 2.8358832 -410.34008 0 1550900 -410.34008 -410.34008 0.29407166 -0.16990991 0.67384235 0.37828253 -410.34008 0 1551000 -410.34008 -410.34008 0.30898468 0.50140487 -0.0079344647 0.43348363 -410.34008 0 1551100 -410.34008 -410.34008 0.0021032004 -6.5973118e-05 0.0027983688 0.0035772056 -410.34008 0 1551200 -410.34008 -410.34008 1.8316306e-05 4.6063708e-05 -1.8693148e-06 1.0754525e-05 -410.34008 0 1551207 -410.34008 -410.34008 -8.0491394e-05 -6.9674762e-05 -0.00010859081 -6.3208616e-05 -410.34008 0 Loop time of 0.593853 on 1 procs for 530 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.339435425 -410.340083719 -410.340083719 Force two-norm initial, final = 0.358398 1.23132e-07 Force max component initial, final = 0.312046 9.29019e-08 Final line search alpha, max atom move = 1 9.29019e-08 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50038 | 0.50038 | 0.50038 | 0.0 | 84.26 Neigh | 0.021372 | 0.021372 | 0.021372 | 0.0 | 3.60 Comm | 0.017689 | 0.017689 | 0.017689 | 0.0 | 2.98 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.09 Other | | 0.05372 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 1551207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551207 -410.31596 -410.31596 154.49852 74.816063 107.13868 281.54081 -410.31596 0 1551300 -410.31631 -410.31631 -0.63844175 -2.8970155 1.0138869 -0.032196693 -410.31631 0 1551400 -410.31631 -410.31631 -0.076436764 0.2347559 -0.23003512 -0.23403107 -410.31631 0 1551500 -410.31631 -410.31631 0.013522721 0.11633044 -0.079163097 0.0034008229 -410.31631 0 1551600 -410.31631 -410.31631 -5.6304872e-05 0.0030486093 -0.0032003042 -1.7219731e-05 -410.31631 0 1551642 -410.31631 -410.31631 1.9793314e-07 2.4829524e-05 -7.5329122e-06 -1.6702813e-05 -410.31631 0 Loop time of 0.493049 on 1 procs for 435 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.315963355 -410.316313319 -410.316313319 Force two-norm initial, final = 0.275627 2.66669e-08 Force max component initial, final = 0.240868 2.12444e-08 Final line search alpha, max atom move = 1 2.12444e-08 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41601 | 0.41601 | 0.41601 | 0.0 | 84.38 Neigh | 0.016875 | 0.016875 | 0.016875 | 0.0 | 3.42 Comm | 0.014638 | 0.014638 | 0.014638 | 0.0 | 2.97 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.10 Other | | 0.04496 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1551642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551642 -410.30389 -410.30389 90.035769 66.634705 41.050197 162.4224 -410.30389 0 1551700 -410.30398 -410.30398 -0.21360727 -2.3658711 2.6424502 -0.91740086 -410.30398 0 1551800 -410.30399 -410.30399 -0.081266134 -0.94840976 1.2550067 -0.5503953 -410.30399 0 1551900 -410.30399 -410.30399 -0.4240647 -0.89705018 -1.237534 0.86239014 -410.30399 0 1552000 -410.30399 -410.30399 1.0067365 0.51660887 -0.8330853 3.3366859 -410.30399 0 1552100 -410.30399 -410.30399 0.024516976 0.013030426 0.013972888 0.046547615 -410.30399 0 1552200 -410.30399 -410.30399 0.001189227 0.0030953611 0.0004037893 6.8530523e-05 -410.30399 0 1552300 -410.30399 -410.30399 2.3973317e-08 1.3257039e-06 -6.825157e-07 -5.7126824e-07 -410.30399 0 1552400 -410.30399 -410.30399 2.1506738e-07 2.6894779e-07 2.0009658e-07 1.7615777e-07 -410.30399 0 1552411 -410.30399 -410.30399 -6.5085807e-10 -1.0218557e-08 -1.3342176e-08 2.1608159e-08 -410.30399 0 Loop time of 0.828751 on 1 procs for 769 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.303891267 -410.303986379 -410.303986379 Force two-norm initial, final = 0.158232 2.63663e-11 Force max component initial, final = 0.138974 1.84888e-11 Final line search alpha, max atom move = 1 1.84888e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.719 | 0.719 | 0.719 | 0.0 | 86.76 Neigh | 0.0081041 | 0.0081041 | 0.0081041 | 0.0 | 0.98 Comm | 0.023829 | 0.023829 | 0.023829 | 0.0 | 2.88 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.10 Other | | 0.07683 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552411 -410.30378 -410.30378 -1.2618523 2.543735 -28.624397 22.295105 -410.30378 0 1552500 -410.3038 -410.3038 -0.19850278 -0.64428294 -0.70227106 0.75104567 -410.3038 0 1552600 -410.3038 -410.3038 -0.071516671 -0.040774586 -0.090943314 -0.082832113 -410.3038 0 1552700 -410.3038 -410.3038 -0.0019238499 -0.010061823 0.019198053 -0.014907779 -410.3038 0 1552800 -410.3038 -410.3038 1.896581e-06 2.2797712e-05 -1.945055e-05 2.3425803e-06 -410.3038 0 1552899 -410.3038 -410.3038 -4.0868035e-08 -6.9382876e-08 -1.4301054e-08 -3.8920175e-08 -410.3038 0 Loop time of 0.531674 on 1 procs for 488 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.303781729 -410.303797166 -410.303797166 Force two-norm initial, final = 0.0360712 9.63673e-11 Force max component initial, final = 0.0244937 5.93703e-11 Final line search alpha, max atom move = 1 5.93703e-11 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4623 | 0.4623 | 0.4623 | 0.0 | 86.95 Neigh | 0.0041707 | 0.0041707 | 0.0041707 | 0.0 | 0.78 Comm | 0.015242 | 0.015242 | 0.015242 | 0.0 | 2.87 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.10 Other | | 0.04936 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 1552899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552899 -410.31471 -410.31471 -84.894928 -40.269035 -94.355945 -120.0598 -410.31471 0 1552900 -410.31472 -410.31472 20.592724 47.244262 12.918986 1.6149251 -410.31472 0 1553000 -410.31487 -410.31487 0.008266265 -0.37488618 0.54554104 -0.14585607 -410.31487 0 1553100 -410.31487 -410.31487 0.10739885 -1.223127 1.1856483 0.35967524 -410.31487 0 1553200 -410.31487 -410.31487 -0.082409178 -0.095806737 0.04578483 -0.19720563 -410.31487 0 1553300 -410.31487 -410.31487 -0.0022915465 0.0020869508 -0.00084578348 -0.0081158068 -410.31487 0 1553400 -410.31487 -410.31487 -0.0076693823 -0.014445627 -0.0046254024 -0.0039371174 -410.31487 0 1553500 -410.31487 -410.31487 -9.8568584e-05 -0.00035768924 0.00044219707 -0.00038021358 -410.31487 0 1553600 -410.31487 -410.31487 -1.4000003e-06 -1.1445439e-06 -1.7179393e-06 -1.3375178e-06 -410.31487 0 1553695 -410.31487 -410.31487 -2.2332146e-09 3.3157067e-10 -2.3549417e-09 -4.6762729e-09 -410.31487 0 Loop time of 0.870934 on 1 procs for 796 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.31471263 -410.314868972 -410.314868972 Force two-norm initial, final = 0.146119 8.96806e-12 Force max component initial, final = 0.102734 4.00134e-12 Final line search alpha, max atom move = 1 4.00134e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75693 | 0.75693 | 0.75693 | 0.0 | 86.91 Neigh | 0.0072923 | 0.0072923 | 0.0072923 | 0.0 | 0.84 Comm | 0.024889 | 0.024889 | 0.024889 | 0.0 | 2.86 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.10 Other | | 0.08079 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553695 -410.33497 -410.33497 -138.24059 -9.7599658 -152.31017 -252.65163 -410.33497 0 1553700 -410.33529 -410.33529 -34.002472 -41.346705 116.47915 -177.13986 -410.33529 0 1553800 -410.33542 -410.33542 -1.1420536 -1.2706395 -1.0772826 -1.0782386 -410.33542 0 1553900 -410.33542 -410.33542 -0.10015466 0.41829781 -0.11563349 -0.6031283 -410.33542 0 1554000 -410.33542 -410.33542 -0.023422152 -0.020378836 -0.029990234 -0.019897387 -410.33542 0 1554100 -410.33542 -410.33542 -1.9357826e-05 -2.5188524e-05 -1.0569174e-05 -2.231578e-05 -410.33542 0 1554174 -410.33542 -410.33542 3.423404e-08 4.6519752e-08 4.4922626e-08 1.1259741e-08 -410.33542 0 Loop time of 0.541609 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 = -410.33496734 -410.335418088 -410.335418088 Force two-norm initial, final = 0.26765 9.38022e-11 Force max component initial, final = 0.216178 3.97988e-11 Final line search alpha, max atom move = 1 3.97988e-11 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45855 | 0.45855 | 0.45855 | 0.0 | 84.66 Neigh | 0.017284 | 0.017284 | 0.017284 | 0.0 | 3.19 Comm | 0.016326 | 0.016326 | 0.016326 | 0.0 | 3.01 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.09 Other | | 0.04883 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 1554174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554174 -410.36277 -410.36277 -165.26623 78.90528 -204.6753 -370.02868 -410.36277 0 1554200 -410.36349 -410.36349 26.78838 10.283555 27.216887 42.864698 -410.36349 0 1554300 -410.36358 -410.36358 11.875778 10.453633 17.31386 7.8598399 -410.36358 0 1554400 -410.36358 -410.36358 1.0072917 2.4320904 -1.0798587 1.6696435 -410.36358 0 1554500 -410.36358 -410.36358 0.25293596 0.068244103 0.19215598 0.49840779 -410.36358 0 1554600 -410.36358 -410.36358 -0.0048110799 0.018409706 -0.012936509 -0.019906436 -410.36358 0 1554700 -410.36358 -410.36358 -1.6365619e-05 8.172893e-05 3.020328e-05 -0.00016102907 -410.36358 0 1554800 -410.36358 -410.36358 1.6443817e-07 2.9784437e-07 1.397582e-07 5.5711944e-08 -410.36358 0 1554897 -410.36358 -410.36358 -1.3513452e-09 2.7635384e-09 -1.4487308e-09 -5.3688431e-09 -410.36358 0 Loop time of 0.810575 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 = -410.362767199 -410.36358095 -410.36358095 Force two-norm initial, final = 0.384941 7.0965e-12 Force max component initial, final = 0.316575 4.59344e-12 Final line search alpha, max atom move = 1 4.59344e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68413 | 0.68413 | 0.68413 | 0.0 | 84.40 Neigh | 0.029581 | 0.029581 | 0.029581 | 0.0 | 3.65 Comm | 0.0239 | 0.0239 | 0.0239 | 0.0 | 2.95 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.09 Other | | 0.07211 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1554897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554897 -410.39606 -410.39606 -177.43667 178.95787 -253.85879 -457.40909 -410.39606 0 1554900 -410.39621 -410.39621 144.31828 -107.48967 363.19969 177.24483 -410.39621 0 1555000 -410.39718 -410.39718 2.8924489 5.7024523 -8.6746576 11.649552 -410.39718 0 1555100 -410.39719 -410.39719 1.3139456 -0.42821721 -1.8118157 6.1818695 -410.39719 0 1555200 -410.39719 -410.39719 0.10340744 0.2562166 -0.13816926 0.19217498 -410.39719 0 1555300 -410.39719 -410.39719 -0.0091003673 -0.006717568 -0.0090316406 -0.011551893 -410.39719 0 1555400 -410.39719 -410.39719 -9.6297945e-05 -7.1495835e-05 -9.6251788e-05 -0.00012114621 -410.39719 0 1555500 -410.39719 -410.39719 -3.4229165e-08 2.5682385e-07 -5.3797826e-08 -3.0571352e-07 -410.39719 0 1555580 -410.39719 -410.39719 7.2319078e-09 2.8136269e-10 2.3450652e-08 -2.0362916e-09 -410.39719 0 Loop time of 0.800658 on 1 procs for 683 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.396055709 -410.397194925 -410.397194925 Force two-norm initial, final = 0.489857 4.74777e-11 Force max component initial, final = 0.391279 2.00591e-11 Final line search alpha, max atom move = 1 2.00591e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6489 | 0.6489 | 0.6489 | 0.0 | 81.05 Neigh | 0.056849 | 0.056849 | 0.056849 | 0.0 | 7.10 Comm | 0.024918 | 0.024918 | 0.024918 | 0.0 | 3.11 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.09 Other | | 0.06914 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1555580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555580 -410.43152 -410.43152 -175.46931 258.44843 -298.33342 -486.52294 -410.43152 0 1555600 -410.43264 -410.43264 27.167029 92.306144 -18.60569 7.8006334 -410.43264 0 1555700 -410.43277 -410.43277 0.41589539 0.39552089 2.6138005 -1.7616353 -410.43277 0 1555800 -410.43277 -410.43277 0.31722025 -1.6884558 1.9250292 0.71508734 -410.43277 0 1555900 -410.43277 -410.43277 0.36159602 -1.3108476 4.1594097 -1.7637741 -410.43277 0 1556000 -410.43277 -410.43277 -0.019960489 0.11789803 -0.22569732 0.047917822 -410.43277 0 1556100 -410.43277 -410.43277 0.0063533081 0.039436484 0.12789909 -0.14827565 -410.43277 0 1556200 -410.43277 -410.43277 0.0025157679 0.017176692 -0.00071330457 -0.0089160842 -410.43277 0 1556260 -410.43277 -410.43277 0.00785876 -0.023163533 0.056251845 -0.0095120327 -410.43277 0 Loop time of 0.805905 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 = -410.431518363 -410.432769468 -410.432769468 Force two-norm initial, final = 0.551239 5.49766e-05 Force max component initial, final = 0.41612 4.81115e-05 Final line search alpha, max atom move = 1 4.81115e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68572 | 0.68572 | 0.68572 | 0.0 | 85.09 Neigh | 0.022088 | 0.022088 | 0.022088 | 0.0 | 2.74 Comm | 0.023341 | 0.023341 | 0.023341 | 0.0 | 2.90 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.10 Other | | 0.07381 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556260 -410.46374 -410.46374 -149.14481 314.04094 -332.71017 -428.76522 -410.46374 0 1556300 -410.4647 -410.4647 -32.183548 -8.0120633 6.9246943 -95.463276 -410.4647 0 1556400 -410.46474 -410.46474 -0.85101174 -3.6757235 0.70304329 0.41964503 -410.46474 0 1556500 -410.46474 -410.46474 0.54398066 2.7679565 -1.3873133 0.25129879 -410.46474 0 1556600 -410.46474 -410.46474 -0.090607776 -0.62394644 -0.57790558 0.93002869 -410.46474 0 1556700 -410.46474 -410.46474 -0.02633342 0.071163796 0.094594233 -0.24475829 -410.46474 0 1556800 -410.46474 -410.46474 0.00020658745 8.0498682e-05 0.0003223906 0.00021687308 -410.46474 0 1556900 -410.46474 -410.46474 2.2311752e-05 3.0759098e-05 3.7948107e-05 -1.7719497e-06 -410.46474 0 1557000 -410.46474 -410.46474 -8.0897121e-08 5.7520248e-08 -1.2127032e-07 -1.7894129e-07 -410.46474 0 1557048 -410.46474 -410.46474 -1.4605123e-08 -2.7660858e-08 -1.9543103e-08 3.3885917e-09 -410.46474 0 Loop time of 0.8774 on 1 procs for 788 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.463743012 -410.464743996 -410.464743996 Force two-norm initial, final = 0.547964 4.06865e-11 Force max component initial, final = 0.366664 2.3644e-11 Final line search alpha, max atom move = 1 2.3644e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74572 | 0.74572 | 0.74572 | 0.0 | 84.99 Neigh | 0.02689 | 0.02689 | 0.02689 | 0.0 | 3.06 Comm | 0.025344 | 0.025344 | 0.025344 | 0.0 | 2.89 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.09 Other | | 0.07848 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557048 -410.48537 -410.48537 -90.317497 350.81056 -351.0926 -270.67045 -410.48537 0 1557100 -410.48583 -410.48583 -22.882255 -17.90831 -15.841097 -34.897359 -410.48583 0 1557200 -410.48586 -410.48586 -0.31535573 -1.0561899 0.15458174 -0.044459035 -410.48586 0 1557300 -410.48586 -410.48586 -0.0014615238 -0.0079573604 -0.0061385465 0.0097113355 -410.48586 0 1557400 -410.48586 -410.48586 4.2924648e-05 -2.2508684e-05 5.6011717e-06 0.00014568146 -410.48586 0 1557500 -410.48586 -410.48586 -2.4396804e-09 -2.9509933e-10 -8.4647596e-09 1.4408177e-09 -410.48586 0 1557589 -410.48586 -410.48586 5.0631665e-09 1.9696283e-09 6.3938702e-09 6.8260011e-09 -410.48586 0 Loop time of 0.618264 on 1 procs for 541 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.485373664 -410.485857551 -410.485857551 Force two-norm initial, final = 0.489003 8.47931e-12 Force max component initial, final = 0.300202 5.83702e-12 Final line search alpha, max atom move = 1 5.83702e-12 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52108 | 0.52108 | 0.52108 | 0.0 | 84.28 Neigh | 0.023123 | 0.023123 | 0.023123 | 0.0 | 3.74 Comm | 0.018186 | 0.018186 | 0.018186 | 0.0 | 2.94 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.09 Other | | 0.05519 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1557589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557589 -410.48852 -410.48852 -1.6828214 362.7181 -348.76041 -19.006151 -410.48852 0 1557600 -410.48864 -410.48864 -8.8135934 -28.301405 1.240784 0.61984067 -410.48864 0 1557700 -410.48865 -410.48865 -3.728342 -4.1836736 -6.5669359 -0.43441663 -410.48865 0 1557800 -410.48866 -410.48866 0.41061523 1.868359 -2.8935104 2.2569971 -410.48866 0 1557900 -410.48866 -410.48866 0.27000404 0.74292756 0.74081283 -0.67372826 -410.48866 0 1558000 -410.48866 -410.48866 0.097328157 0.060010304 0.13226591 0.099708254 -410.48866 0 1558100 -410.48866 -410.48866 0.060055717 0.068238695 0.053369947 0.058558508 -410.48866 0 1558200 -410.48866 -410.48866 0.0012370221 0.0023924211 0.0011883296 0.0001303155 -410.48866 0 1558300 -410.48866 -410.48866 -0.00075480105 -0.0011840888 -0.0012752796 0.00019496529 -410.48866 0 1558400 -410.48866 -410.48866 -1.4152281e-06 -2.5944461e-06 -2.3767265e-06 7.2548829e-07 -410.48866 0 1558500 -410.48866 -410.48866 -8.185967e-09 -7.7969557e-09 -1.1623194e-08 -5.1377509e-09 -410.48866 0 1558501 -410.48866 -410.48866 1.7953598e-09 1.0953873e-09 -3.4853652e-09 7.7760574e-09 -410.48866 0 Loop time of 0.988151 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 = -410.488522707 -410.488656284 -410.488656284 Force two-norm initial, final = 0.43117 7.7322e-12 Force max component initial, final = 0.310118 6.64848e-12 Final line search alpha, max atom move = 1 6.64848e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85812 | 0.85812 | 0.85812 | 0.0 | 86.84 Neigh | 0.011526 | 0.011526 | 0.011526 | 0.0 | 1.17 Comm | 0.028164 | 0.028164 | 0.028164 | 0.0 | 2.85 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.10 Other | | 0.08919 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558501 -410.46714 -410.46714 106.54345 342.93417 -323.8892 300.58539 -410.46714 0 1558600 -410.46768 -410.46768 -4.3803828 -7.3440375 -1.6555126 -4.1415983 -410.46768 0 1558700 -410.46769 -410.46769 0.28658397 -0.8093087 -1.6688701 3.3379307 -410.46769 0 1558800 -410.46769 -410.46769 0.5319836 0.49282448 -0.62118513 1.7243114 -410.46769 0 1558900 -410.46769 -410.46769 -0.013802468 -0.024615403 0.0058397983 -0.022631798 -410.46769 0 1558960 -410.46769 -410.46769 -0.0022069195 -0.0022707901 -0.0021165763 -0.0022333922 -410.46769 0 Loop time of 0.533882 on 1 procs for 459 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.467141923 -410.467688881 -410.467688881 Force two-norm initial, final = 0.485254 3.55822e-06 Force max component initial, final = 0.293202 1.94121e-06 Final line search alpha, max atom move = 1 1.94121e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45194 | 0.45194 | 0.45194 | 0.0 | 84.65 Neigh | 0.018537 | 0.018537 | 0.018537 | 0.0 | 3.47 Comm | 0.015517 | 0.015517 | 0.015517 | 0.0 | 2.91 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.09 Other | | 0.04733 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558960 -410.4194 -410.4194 217.60095 290.735 -278.61153 640.67939 -410.4194 0 1559000 -410.42128 -410.42128 -12.880111 -40.829824 -7.5024833 9.6919753 -410.42128 0 1559100 -410.42144 -410.42144 0.44389214 1.1215616 -1.6685849 1.8786997 -410.42144 0 1559200 -410.42144 -410.42144 0.75165995 0.098905362 1.8132528 0.34282172 -410.42144 0 1559300 -410.42144 -410.42144 0.28716727 0.094462005 0.51783763 0.24920218 -410.42144 0 1559400 -410.42144 -410.42144 0.11571719 0.013677137 0.15104678 0.18242764 -410.42144 0 1559500 -410.42144 -410.42144 0.0061463406 0.0018649817 0.0090537365 0.0075203036 -410.42144 0 1559600 -410.42144 -410.42144 -0.00049636788 -0.0012825544 1.5269977e-05 -0.00022181923 -410.42144 0 1559700 -410.42144 -410.42144 -4.2151634e-07 -5.7568825e-07 -5.058009e-06 4.3691483e-06 -410.42144 0 1559786 -410.42144 -410.42144 -6.3958601e-10 2.0660223e-09 -3.5668447e-09 -4.1793566e-10 -410.42144 0 Loop time of 0.910759 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 = -410.419404818 -410.421440588 -410.421440588 Force two-norm initial, final = 0.66988 1.46349e-11 Force max component initial, final = 0.547817 3.29828e-12 Final line search alpha, max atom move = 1 3.29828e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77334 | 0.77334 | 0.77334 | 0.0 | 84.91 Neigh | 0.030245 | 0.030245 | 0.030245 | 0.0 | 3.32 Comm | 0.026651 | 0.026651 | 0.026651 | 0.0 | 2.93 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.09 Other | | 0.07954 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1559786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559786 -410.34844 -410.34844 310.19051 211.56105 -218.89347 937.90396 -410.34844 0 1559800 -410.35192 -410.35192 297.50043 338.90871 487.14496 66.447628 -410.35192 0 1559900 -410.35264 -410.35264 -1.1434376 -0.47114805 -2.413383 -0.54578186 -410.35264 0 1560000 -410.35264 -410.35264 0.75561742 1.9135091 0.36646322 -0.01312008 -410.35264 0 1560100 -410.35264 -410.35264 1.1757698 2.1007404 2.1161561 -0.68958694 -410.35264 0 1560200 -410.35264 -410.35264 0.44100557 0.81404587 0.51793619 -0.0089653328 -410.35264 0 1560300 -410.35264 -410.35264 -0.33669615 -0.31889448 -0.16966004 -0.52153392 -410.35264 0 1560400 -410.35264 -410.35264 0.56961631 0.75144975 0.87274019 0.08465898 -410.35264 0 1560500 -410.35264 -410.35264 -0.012479369 -0.015470195 -0.014038291 -0.0079296198 -410.35264 0 1560595 -410.35264 -410.35264 -0.004678462 0.0046264342 -0.004918242 -0.013743578 -410.35264 0 Loop time of 0.909155 on 1 procs for 809 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 = -410.348435661 -410.352639878 -410.352639878 Force two-norm initial, final = 0.88211 1.31326e-05 Force max component initial, final = 0.802104 1.17511e-05 Final line search alpha, max atom move = 1 1.17511e-05 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76553 | 0.76553 | 0.76553 | 0.0 | 84.20 Neigh | 0.035543 | 0.035543 | 0.035543 | 0.0 | 3.91 Comm | 0.026864 | 0.026864 | 0.026864 | 0.0 | 2.95 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.09 Other | | 0.08019 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1560595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560595 -410.26048 -410.26048 368.06454 115.536 -154.46103 1143.1186 -410.26048 0 1560600 -410.26485 -410.26485 -307.85424 -358.98672 -177.08967 -387.48633 -410.26485 0 1560700 -410.26666 -410.26666 -57.984784 -47.627127 -28.894731 -97.432493 -410.26666 0 1560800 -410.26667 -410.26667 0.0067124028 -0.63210196 0.03964882 0.61259034 -410.26667 0 1560900 -410.26667 -410.26667 0.032346186 -0.062893039 0.0039801176 0.15595148 -410.26667 0 1560922 -410.26667 -410.26667 -0.013807378 0.06066901 -0.11300251 0.010911368 -410.26667 0 Loop time of 0.386644 on 1 procs for 327 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.260483327 -410.266670774 -410.266670774 Force two-norm initial, final = 1.04339 0.000125623 Force max component initial, final = 0.977851 9.67049e-05 Final line search alpha, max atom move = 1 9.67049e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30767 | 0.30767 | 0.30767 | 0.0 | 79.58 Neigh | 0.034645 | 0.034645 | 0.034645 | 0.0 | 8.96 Comm | 0.01224 | 0.01224 | 0.01224 | 0.0 | 3.17 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.09 Other | | 0.03167 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 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 : 1560922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560922 -410.16228 -410.16228 396.43672 23.22103 -92.621592 1258.7107 -410.16228 0 1561000 -410.16968 -410.16968 -76.651693 -109.81633 -101.10059 -19.038159 -410.16968 0 1561100 -410.16974 -410.16974 -1.4727959 0.4621129 -5.5642098 0.68370916 -410.16974 0 1561200 -410.16974 -410.16974 -0.47276587 -0.16260181 -1.0106969 -0.24499891 -410.16974 0 1561300 -410.16974 -410.16974 -0.47809562 -0.59822813 -0.16549339 -0.67056534 -410.16974 0 1561400 -410.16974 -410.16974 -0.0095602151 -0.020411151 -0.033081298 0.024811804 -410.16974 0 1561500 -410.16974 -410.16974 -0.0016941496 0.0043577924 -0.0085698468 -0.00087039439 -410.16974 0 1561600 -410.16974 -410.16974 -0.0050275115 -0.0012736658 -0.0030595203 -0.010749348 -410.16974 0 1561700 -410.16974 -410.16974 4.2560429e-09 -4.856508e-08 2.5253795e-06 -2.4640463e-06 -410.16974 0 1561800 -410.16974 -410.16974 1.3876426e-08 -1.8085137e-08 4.7840776e-08 1.1873637e-08 -410.16974 0 1561802 -410.16974 -410.16974 5.0435409e-09 5.2282664e-09 4.8912847e-09 5.0110718e-09 -410.16974 0 Loop time of 1.03374 on 1 procs for 880 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.162277557 -410.169743033 -410.169743033 Force two-norm initial, final = 1.14037 9.71994e-12 Force max component initial, final = 1.07705 4.47595e-12 Final line search alpha, max atom move = 1 4.47595e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87455 | 0.87455 | 0.87455 | 0.0 | 84.60 Neigh | 0.035017 | 0.035017 | 0.035017 | 0.0 | 3.39 Comm | 0.030025 | 0.030025 | 0.030025 | 0.0 | 2.90 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.09 Other | | 0.09299 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561802 -410.06013 -410.06013 414.38029 -41.586541 -37.41413 1322.1415 -410.06013 0 1561900 -410.06818 -410.06818 -2.6728933 -15.662614 -1.0360626 8.6799966 -410.06818 0 1562000 -410.0682 -410.0682 1.4874056 -0.21489883 2.0150504 2.6620653 -410.0682 0 1562100 -410.0682 -410.0682 -0.005729644 -0.0058158573 0.0069129804 -0.018286055 -410.0682 0 1562200 -410.0682 -410.0682 -2.9423751e-05 0.0019807699 -0.0020443489 -2.4692272e-05 -410.0682 0 1562233 -410.0682 -410.0682 1.1105746e-06 0.00010700449 -7.310361e-05 -3.0569157e-05 -410.0682 0 Loop time of 0.495609 on 1 procs for 431 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.060131497 -410.068200875 -410.068200875 Force two-norm initial, final = 1.19624 1.19368e-07 Force max component initial, final = 1.13168 9.16404e-08 Final line search alpha, max atom move = 1 9.16404e-08 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40521 | 0.40521 | 0.40521 | 0.0 | 81.76 Neigh | 0.031591 | 0.031591 | 0.031591 | 0.0 | 6.37 Comm | 0.01514 | 0.01514 | 0.01514 | 0.0 | 3.05 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.09 Other | | 0.04317 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562233 -409.96014 -409.96014 426.37903 -73.800743 4.3347842 1348.603 -409.96014 0 1562300 -409.96803 -409.96803 31.83504 -8.3054705 40.905905 62.904686 -409.96803 0 1562400 -409.9682 -409.9682 -1.6768533 4.6706789 -3.5630256 -6.1382131 -409.9682 0 1562500 -409.9682 -409.9682 0.02909813 0.062546705 0.08579609 -0.061048405 -409.9682 0 1562600 -409.9682 -409.9682 0.032928954 0.031409643 0.033815368 0.033561851 -409.9682 0 1562700 -409.9682 -409.9682 -3.8069426e-06 -3.3197533e-05 1.7308466e-05 4.4682385e-06 -409.9682 0 1562800 -409.9682 -409.9682 2.3172184e-08 8.0224119e-08 7.5308364e-08 -8.6015931e-08 -409.9682 0 1562873 -409.9682 -409.9682 3.4289708e-10 1.0531912e-10 1.0240412e-09 -1.0066905e-10 -409.9682 0 Loop time of 0.763639 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 = -409.960137714 -409.968197763 -409.968197763 Force two-norm initial, final = 1.21847 1.91909e-12 Force max component initial, final = 1.15471 8.77093e-13 Final line search alpha, max atom move = 1 8.77093e-13 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63847 | 0.63847 | 0.63847 | 0.0 | 83.61 Neigh | 0.03283 | 0.03283 | 0.03283 | 0.0 | 4.30 Comm | 0.022715 | 0.022715 | 0.022715 | 0.0 | 2.97 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.09 Other | | 0.06878 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1562873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562873 -409.86737 -409.86737 417.24042 -93.045279 25.445595 1319.321 -409.86737 0 1562900 -409.87433 -409.87433 -20.507325 -90.40562 -20.976214 49.859859 -409.87433 0 1563000 -409.87474 -409.87474 -0.2628919 1.2936906 -2.7310904 0.64872409 -409.87474 0 1563100 -409.87475 -409.87475 -0.1998373 0.93634103 -2.4645178 0.92866492 -409.87475 0 1563200 -409.87475 -409.87475 -0.017141073 -0.012787352 -0.019519832 -0.019116036 -409.87475 0 1563300 -409.87475 -409.87475 0.00011154911 0.00026040619 8.5335667e-05 -1.1094526e-05 -409.87475 0 1563400 -409.87475 -409.87475 -3.5160392e-08 8.904811e-08 5.5218319e-07 -7.4671248e-07 -409.87475 0 1563470 -409.87475 -409.87475 -6.3393088e-09 8.3298073e-09 -9.3160574e-09 -1.8031676e-08 -409.87475 0 Loop time of 0.708441 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 = -409.867368457 -409.87474727 -409.87474727 Force two-norm initial, final = 1.19014 2.237e-11 Force max component initial, final = 1.13004 1.54423e-11 Final line search alpha, max atom move = 1 1.54423e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57966 | 0.57966 | 0.57966 | 0.0 | 81.82 Neigh | 0.044351 | 0.044351 | 0.044351 | 0.0 | 6.26 Comm | 0.022213 | 0.022213 | 0.022213 | 0.0 | 3.14 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.09 Other | | 0.06144 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563470 -409.78471 -409.78471 376.10582 -118.04874 26.514851 1219.8513 -409.78471 0 1563500 -409.79052 -409.79052 -30.413469 -60.906455 -15.599776 -14.734175 -409.79052 0 1563600 -409.79082 -409.79082 -8.2927968 -9.5719723 -10.390198 -4.9162205 -409.79082 0 1563700 -409.79082 -409.79082 -1.1878341 -0.51698233 -2.2420785 -0.80444156 -409.79082 0 1563800 -409.79082 -409.79082 0.04642796 0.26674717 -0.43033913 0.30287584 -409.79082 0 1563900 -409.79083 -409.79083 0.22012582 0.0023077078 0.26283988 0.39522988 -409.79083 0 1564000 -409.79083 -409.79083 -0.010465839 -0.022325741 -0.008544294 -0.00052748053 -409.79083 0 1564100 -409.79083 -409.79083 1.0939597e-05 -1.8445734e-05 9.8702578e-05 -4.7438051e-05 -409.79083 0 1564200 -409.79083 -409.79083 -2.0934013e-06 -2.0538569e-06 -2.0061084e-06 -2.2202385e-06 -409.79083 0 1564300 -409.79083 -409.79083 -2.5019751e-08 -5.431511e-08 3.2270626e-08 -5.3014768e-08 -409.79083 0 1564306 -409.79083 -409.79083 -1.077645e-08 -1.0639852e-08 -1.120999e-08 -1.0479509e-08 -409.79083 0 Loop time of 0.9455 on 1 procs for 836 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.784705516 -409.790825077 -409.790825077 Force two-norm initial, final = 1.1007 2.01988e-11 Force max component initial, final = 1.04521 9.60793e-12 Final line search alpha, max atom move = 1 9.60793e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80376 | 0.80376 | 0.80376 | 0.0 | 85.01 Neigh | 0.028587 | 0.028587 | 0.028587 | 0.0 | 3.02 Comm | 0.027795 | 0.027795 | 0.027795 | 0.0 | 2.94 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.09 Other | | 0.08428 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564306 -409.71292 -409.71292 313.69627 -143.41187 18.063271 1066.4374 -409.71292 0 1564400 -409.71754 -409.71754 3.8298748 3.4025851 2.8239829 5.2630564 -409.71754 0 1564500 -409.71755 -409.71755 0.37779441 -1.1346696 0.47223205 1.7958207 -409.71755 0 1564600 -409.71755 -409.71755 -0.37949512 -0.76619757 -0.4418034 0.069515614 -409.71755 0 1564700 -409.71755 -409.71755 -0.098117715 -0.16406246 -0.081422547 -0.04886814 -409.71755 0 1564780 -409.71755 -409.71755 -0.0038949388 -0.0054693753 -0.0024299382 -0.0037855029 -409.71755 0 Loop time of 0.526799 on 1 procs for 474 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.712923439 -409.717549377 -409.717549377 Force two-norm initial, final = 0.965426 6.09457e-06 Force max component initial, final = 0.914065 4.68997e-06 Final line search alpha, max atom move = 1 4.68997e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43486 | 0.43486 | 0.43486 | 0.0 | 82.55 Neigh | 0.030592 | 0.030592 | 0.030592 | 0.0 | 5.81 Comm | 0.016135 | 0.016135 | 0.016135 | 0.0 | 3.06 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.09 Other | | 0.04465 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1564780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564780 -409.65187 -409.65187 254.0971 -141.5262 11.055339 892.76216 -409.65187 0 1564800 -409.6548 -409.6548 -82.117534 -170.0084 7.0712037 -83.415403 -409.6548 0 1564900 -409.65512 -409.65512 -0.56047758 -0.56474196 -0.37793723 -0.73875353 -409.65512 0 1565000 -409.65512 -409.65512 0.56518791 0.40315833 0.56254635 0.72985905 -409.65512 0 1565100 -409.65512 -409.65512 0.08713776 0.094533314 0.060927684 0.10595228 -409.65512 0 1565200 -409.65512 -409.65512 -0.00092346277 0.00022232682 0.0031538541 -0.0061465692 -409.65512 0 1565300 -409.65512 -409.65512 7.2397368e-07 -8.2936861e-06 -1.1711601e-06 1.1636767e-05 -409.65512 0 1565400 -409.65512 -409.65512 -2.9143072e-08 3.4273915e-08 -5.749698e-08 -6.4206151e-08 -409.65512 0 1565405 -409.65512 -409.65512 5.5225259e-09 6.0454362e-10 1.7221775e-09 1.4240857e-08 -409.65512 0 Loop time of 0.711225 on 1 procs for 625 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.651867755 -409.655119122 -409.655119122 Force two-norm initial, final = 0.810856 3.96067e-11 Force max component initial, final = 0.765419 1.22083e-11 Final line search alpha, max atom move = 1 1.22083e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59266 | 0.59266 | 0.59266 | 0.0 | 83.33 Neigh | 0.033868 | 0.033868 | 0.033868 | 0.0 | 4.76 Comm | 0.021518 | 0.021518 | 0.021518 | 0.0 | 3.03 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.09 Other | | 0.06241 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1565405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565405 -409.60149 -409.60149 210.44254 -98.818912 10.513942 719.63259 -409.60149 0 1565500 -409.60362 -409.60362 1.6354627 13.032539 -14.56154 6.4353882 -409.60362 0 1565600 -409.60363 -409.60363 -0.50232121 -0.67872457 -1.2878471 0.45960804 -409.60363 0 1565700 -409.60363 -409.60363 -0.27269347 -0.3315988 -0.27314618 -0.21333543 -409.60363 0 1565800 -409.60363 -409.60363 0.10897958 0.21578184 -0.034183158 0.14534005 -409.60363 0 1565900 -409.60363 -409.60363 9.9524063e-05 0.00014381713 6.5610413e-05 8.914464e-05 -409.60363 0 1566000 -409.60363 -409.60363 1.9334935e-06 1.0487413e-08 3.5841061e-06 2.205887e-06 -409.60363 0 1566100 -409.60363 -409.60363 1.8951551e-08 2.7880938e-08 1.120859e-08 1.7765124e-08 -409.60363 0 1566200 -409.60363 -409.60363 1.908685e-09 2.9870125e-10 3.3873545e-09 2.0399994e-09 -409.60363 0 1566201 -409.60363 -409.60363 -1.1261465e-10 -6.9562128e-10 2.8306358e-11 3.2947097e-10 -409.60363 0 Loop time of 0.894878 on 1 procs for 796 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.601493806 -409.603633717 -409.603633717 Force two-norm initial, final = 0.652206 1.28995e-12 Force max component initial, final = 0.617129 5.96708e-13 Final line search alpha, max atom move = 1 5.96708e-13 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75456 | 0.75456 | 0.75456 | 0.0 | 84.32 Neigh | 0.032917 | 0.032917 | 0.032917 | 0.0 | 3.68 Comm | 0.026579 | 0.026579 | 0.026579 | 0.0 | 2.97 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.10 Other | | 0.07979 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 61 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 : 1566201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566201 -409.5622 -409.5622 173.81379 -38.799976 12.465514 547.77583 -409.5622 0 1566300 -409.56347 -409.56347 0.52512166 -14.076778 7.9098916 7.7422509 -409.56347 0 1566400 -409.56347 -409.56347 1.1149714 1.8327768 -0.38435144 1.8964887 -409.56347 0 1566500 -409.56347 -409.56347 0.52395393 -0.056458209 0.38800385 1.2403161 -409.56347 0 1566600 -409.56347 -409.56347 0.047308377 0.0024973512 0.083827125 0.055600654 -409.56347 0 1566700 -409.56347 -409.56347 4.3125867e-05 0.00016464882 5.3449212e-05 -8.8720434e-05 -409.56347 0 1566800 -409.56347 -409.56347 -1.6987973e-07 -4.800702e-07 -3.3899506e-08 4.3305128e-09 -409.56347 0 1566900 -409.56347 -409.56347 2.3709073e-08 -1.1318056e-08 3.7964683e-08 4.4480592e-08 -409.56347 0 1566963 -409.56347 -409.56347 3.0552794e-09 2.5759268e-09 3.0179967e-09 3.5719148e-09 -409.56347 0 Loop time of 0.833504 on 1 procs for 762 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.562203301 -409.56347332 -409.56347332 Force two-norm initial, final = 0.493963 7.04174e-12 Force max component initial, final = 0.469843 3.06364e-12 Final line search alpha, max atom move = 1 3.06364e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7053 | 0.7053 | 0.7053 | 0.0 | 84.62 Neigh | 0.029011 | 0.029011 | 0.029011 | 0.0 | 3.48 Comm | 0.02447 | 0.02447 | 0.02447 | 0.0 | 2.94 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.09 Other | | 0.07383 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1566963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566963 -409.53474 -409.53474 128.17951 2.0370504 10.325584 372.17591 -409.53474 0 1567000 -409.53532 -409.53532 -11.015143 -25.41804 7.9719687 -15.599357 -409.53532 0 1567100 -409.53535 -409.53535 -0.00087422379 0.061733685 -0.1924171 0.12806074 -409.53535 0 1567200 -409.53535 -409.53535 -0.078978328 -0.12868775 -0.034984751 -0.073262482 -409.53535 0 1567300 -409.53535 -409.53535 -0.025163441 -0.041833829 -0.015199408 -0.018457088 -409.53535 0 1567400 -409.53535 -409.53535 -1.133245e-06 -1.5123421e-05 -5.3528307e-05 6.5251993e-05 -409.53535 0 1567500 -409.53535 -409.53535 5.6986586e-08 4.8508653e-08 1.144172e-08 1.1100939e-07 -409.53535 0 1567547 -409.53535 -409.53535 6.5471893e-09 3.4485464e-08 9.608478e-10 -1.5804744e-08 -409.53535 0 Loop time of 0.671142 on 1 procs for 584 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.534744363 -409.535352934 -409.535352934 Force two-norm initial, final = 0.335423 3.27614e-11 Force max component initial, final = 0.319278 2.95878e-11 Final line search alpha, max atom move = 1 2.95878e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57026 | 0.57026 | 0.57026 | 0.0 | 84.97 Neigh | 0.019832 | 0.019832 | 0.019832 | 0.0 | 2.95 Comm | 0.019542 | 0.019542 | 0.019542 | 0.0 | 2.91 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.09 Other | | 0.06075 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 1567547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567547 -409.52011 -409.52011 69.952976 14.373568 1.9369573 193.5484 -409.52011 0 1567600 -409.52029 -409.52029 -8.978668 8.9592353 -17.966674 -17.928566 -409.52029 0 1567700 -409.52029 -409.52029 -1.1515222 -0.25422511 0.44702026 -3.6473618 -409.52029 0 1567800 -409.52029 -409.52029 -0.15144792 -0.24042747 -0.30888726 0.094970969 -409.52029 0 1567900 -409.52029 -409.52029 -0.0097334915 0.23017103 -1.3958031 1.1364316 -409.52029 0 1568000 -409.52029 -409.52029 -0.011160651 0.01326428 -0.020058476 -0.026687755 -409.52029 0 1568100 -409.52029 -409.52029 0.089108927 0.051473765 0.097492676 0.11836034 -409.52029 0 1568200 -409.52029 -409.52029 -0.0045180463 0.0022471503 -0.0083290901 -0.0074721991 -409.52029 0 1568300 -409.52029 -409.52029 -0.0055705045 -0.0047579125 -0.0062693251 -0.0056842759 -409.52029 0 1568327 -409.52029 -409.52029 -8.167624e-05 -8.0016942e-05 -8.3646308e-05 -8.1365471e-05 -409.52029 0 Loop time of 0.88905 on 1 procs for 780 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.520114851 -409.520291371 -409.520291371 Force two-norm initial, final = 0.175372 1.21607e-07 Force max component initial, final = 0.166059 7.17715e-08 Final line search alpha, max atom move = 1 7.17715e-08 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76779 | 0.76779 | 0.76779 | 0.0 | 86.36 Neigh | 0.011218 | 0.011218 | 0.011218 | 0.0 | 1.26 Comm | 0.025699 | 0.025699 | 0.025699 | 0.0 | 2.89 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.10 Other | | 0.0833 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 1568327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568327 -409.5191 -409.5191 6.5064432 13.848507 -11.244483 16.915305 -409.5191 0 1568400 -409.51911 -409.51911 0.20834942 -0.18115557 1.2070139 -0.40081001 -409.51911 0 1568500 -409.51911 -409.51911 0.062012429 -0.10772755 0.2234205 0.070344338 -409.51911 0 1568600 -409.51911 -409.51911 0.037810217 -0.0057186553 0.12692508 -0.0077757717 -409.51911 0 1568700 -409.51911 -409.51911 0.0068019874 -0.0054784303 0.017936304 0.0079480882 -409.51911 0 1568800 -409.51911 -409.51911 8.2889181e-07 -1.58792e-06 2.8248108e-06 1.2497847e-06 -409.51911 0 1568899 -409.51911 -409.51911 1.0200954e-08 5.101591e-09 1.2298525e-08 1.3202746e-08 -409.51911 0 Loop time of 0.628349 on 1 procs for 572 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.519103689 -409.519114436 -409.519114436 Force two-norm initial, final = 0.0252524 1.84613e-11 Force max component initial, final = 0.0145139 1.13284e-11 Final line search alpha, max atom move = 1 1.13284e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54861 | 0.54861 | 0.54861 | 0.0 | 87.31 Neigh | 0.0016119 | 0.0016119 | 0.0016119 | 0.0 | 0.26 Comm | 0.018432 | 0.018432 | 0.018432 | 0.0 | 2.93 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.09 Other | | 0.059 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568899 -409.53165 -409.53165 -56.795655 9.9186778 -24.500043 -155.8056 -409.53165 0 1568900 -409.53166 -409.53166 41.992409 67.403373 49.749422 8.8244313 -409.53166 0 1569000 -409.53177 -409.53177 1.1697217 2.5301857 -0.49778643 1.4767659 -409.53177 0 1569100 -409.53178 -409.53178 0.50336511 0.60299341 0.81706254 0.090039376 -409.53178 0 1569200 -409.53178 -409.53178 0.5678975 1.0668841 0.58839547 0.048412968 -409.53178 0 1569300 -409.53178 -409.53178 -0.0019327016 -0.0093056325 0.021348252 -0.017840724 -409.53178 0 1569400 -409.53178 -409.53178 -0.00016291346 0.00013554082 -0.00014199927 -0.00048228192 -409.53178 0 1569500 -409.53178 -409.53178 -1.2030506e-06 -4.3152124e-07 -4.9879915e-06 1.8103611e-06 -409.53178 0 1569600 -409.53178 -409.53178 -3.159934e-08 -8.4537179e-08 -1.567465e-09 -8.6933747e-09 -409.53178 0 1569639 -409.53178 -409.53178 -5.9300063e-09 -9.9360178e-09 5.0820249e-09 -1.2936026e-08 -409.53178 0 Loop time of 0.816365 on 1 procs for 740 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.531654094 -409.531775519 -409.531775519 Force two-norm initial, final = 0.142905 1.52721e-11 Force max component initial, final = 0.133687 1.10996e-11 Final line search alpha, max atom move = 1 1.10996e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70369 | 0.70369 | 0.70369 | 0.0 | 86.20 Neigh | 0.012075 | 0.012075 | 0.012075 | 0.0 | 1.48 Comm | 0.024231 | 0.024231 | 0.024231 | 0.0 | 2.97 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.10 Other | | 0.0754 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 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 : 1569639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569639 -409.55685 -409.55685 -116.24431 10.686837 -33.23088 -326.18889 -409.55685 0 1569700 -409.55734 -409.55734 2.7396794 1.2386028 1.7419388 5.2384967 -409.55734 0 1569800 -409.55735 -409.55735 0.80162297 1.4876052 0.435595 0.48166876 -409.55735 0 1569900 -409.55735 -409.55735 -0.13768267 0.28936241 -0.59149858 -0.11091185 -409.55735 0 1570000 -409.55735 -409.55735 -0.13031387 -0.07130085 -0.1746574 -0.14498336 -409.55735 0 1570100 -409.55735 -409.55735 0.056315089 0.070981135 0.057901189 0.040062942 -409.55735 0 1570200 -409.55735 -409.55735 0.017750265 0.015521822 0.01644528 0.021283694 -409.55735 0 1570300 -409.55735 -409.55735 0.0048840358 0.0065972127 0.0059377892 0.0021171054 -409.55735 0 1570400 -409.55735 -409.55735 3.8785823e-07 9.2724379e-05 9.1452335e-05 -0.00018301314 -409.55735 0 1570470 -409.55735 -409.55735 8.2855155e-09 3.3017395e-08 1.2392709e-08 -2.0553557e-08 -409.55735 0 Loop time of 0.91691 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 = -409.556850341 -409.557346897 -409.557346897 Force two-norm initial, final = 0.295554 5.41161e-11 Force max component initial, final = 0.279867 2.83248e-11 Final line search alpha, max atom move = 1 2.83248e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76767 | 0.76767 | 0.76767 | 0.0 | 83.72 Neigh | 0.038287 | 0.038287 | 0.038287 | 0.0 | 4.18 Comm | 0.028079 | 0.028079 | 0.028079 | 0.0 | 3.06 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.09 Other | | 0.08187 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1570470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570470 -409.59368 -409.59368 -165.04514 35.923567 -35.123343 -495.93566 -409.59368 0 1570500 -409.59472 -409.59472 -0.85416825 2.9454463 17.307511 -22.815462 -409.59472 0 1570600 -409.59478 -409.59478 -3.1493599 -1.1480781 -4.4518803 -3.8481212 -409.59478 0 1570700 -409.59479 -409.59479 -2.0470917 -1.1076343 -2.0225652 -3.0110757 -409.59479 0 1570800 -409.59479 -409.59479 -1.6021352 -6.0144383 0.43544115 0.77259154 -409.59479 0 1570900 -409.59479 -409.59479 0.20004074 0.072921562 0.36675436 0.16044631 -409.59479 0 1570906 -409.59479 -409.59479 0.15241863 0.091522711 0.22816432 0.13756885 -409.59479 0 Loop time of 0.475719 on 1 procs for 436 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.593679461 -409.594794885 -409.594794885 Force two-norm initial, final = 0.447816 0.000256707 Force max component initial, final = 0.42546 0.000195714 Final line search alpha, max atom move = 1 0.000195714 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38987 | 0.38987 | 0.38987 | 0.0 | 81.95 Neigh | 0.029692 | 0.029692 | 0.029692 | 0.0 | 6.24 Comm | 0.014583 | 0.014583 | 0.014583 | 0.0 | 3.07 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.10 Other | | 0.04101 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1570906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570906 -409.64172 -409.64172 -206.08031 82.044461 -31.273396 -669.01198 -409.64172 0 1571000 -409.64368 -409.64368 -0.57764923 -8.7344246 2.700182 4.3012948 -409.64368 0 1571100 -409.6437 -409.6437 2.7658609 6.1725393 0.77243023 1.3526133 -409.6437 0 1571200 -409.6437 -409.6437 1.8853665 0.36743946 5.0497699 0.23889016 -409.6437 0 1571300 -409.6437 -409.6437 -0.051321486 -0.043961541 -0.070268283 -0.039734634 -409.6437 0 1571400 -409.6437 -409.6437 -0.029423012 -0.034395379 -0.063066777 0.0091931202 -409.6437 0 1571500 -409.6437 -409.6437 0.00023797681 0.00030447889 0.0001829773 0.00022647422 -409.6437 0 1571600 -409.6437 -409.6437 -7.8055925e-07 2.6920212e-06 6.378009e-06 -1.1411708e-05 -409.6437 0 1571700 -409.6437 -409.6437 -2.4989423e-08 -3.4163084e-08 -1.8226034e-08 -2.257915e-08 -409.6437 0 1571756 -409.6437 -409.6437 3.0826034e-08 2.5712901e-08 2.1833105e-08 4.4932096e-08 -409.6437 0 Loop time of 0.92256 on 1 procs for 850 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.641718008 -409.643700528 -409.643700528 Force two-norm initial, final = 0.60422 4.89123e-11 Force max component initial, final = 0.573848 3.8543e-11 Final line search alpha, max atom move = 1 3.8543e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76878 | 0.76878 | 0.76878 | 0.0 | 83.33 Neigh | 0.043575 | 0.043575 | 0.043575 | 0.0 | 4.72 Comm | 0.027908 | 0.027908 | 0.027908 | 0.0 | 3.03 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.09 Other | | 0.08131 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1571756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571756 -409.70118 -409.70118 -251.35057 118.38142 -27.562576 -844.87055 -409.70118 0 1571800 -409.70414 -409.70414 -76.086074 -71.522885 -79.715231 -77.020108 -409.70414 0 1571900 -409.7043 -409.7043 -8.3081153 -2.5585162 -14.995532 -7.370298 -409.7043 0 1572000 -409.7043 -409.7043 -0.41911058 -0.81009492 0.43883977 -0.8860766 -409.7043 0 1572100 -409.7043 -409.7043 0.684388 0.40687506 0.62268252 1.0236064 -409.7043 0 1572200 -409.7043 -409.7043 -0.051165923 -0.053912836 -0.051243613 -0.048341321 -409.7043 0 1572300 -409.7043 -409.7043 0.00076296567 0.0015829855 0.00052181551 0.00018409604 -409.7043 0 1572400 -409.7043 -409.7043 -1.8339624e-05 -0.00013396387 1.0362453e-05 6.8582543e-05 -409.7043 0 1572500 -409.7043 -409.7043 1.2368234e-06 1.5887284e-05 -1.2223511e-05 4.6696936e-08 -409.7043 0 1572502 -409.7043 -409.7043 3.6748289e-06 1.9035391e-06 5.3356907e-06 3.7852569e-06 -409.7043 0 Loop time of 0.828401 on 1 procs for 746 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.701179522 -409.704300364 -409.704300364 Force two-norm initial, final = 0.762591 7.8202e-09 Force max component initial, final = 0.724541 4.57473e-09 Final line search alpha, max atom move = 1 4.57473e-09 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68171 | 0.68171 | 0.68171 | 0.0 | 82.29 Neigh | 0.048276 | 0.048276 | 0.048276 | 0.0 | 5.83 Comm | 0.02531 | 0.02531 | 0.02531 | 0.0 | 3.06 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.09 Other | | 0.07214 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1572502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572502 -409.77267 -409.77267 -306.39733 120.63445 -28.942149 -1010.8843 -409.77267 0 1572600 -409.77715 -409.77715 7.5027541 19.598614 -2.878088 5.7877358 -409.77715 0 1572700 -409.77716 -409.77716 1.2176715 -1.5845667 2.9471521 2.2904292 -409.77716 0 1572800 -409.77716 -409.77716 0.43776381 1.1092129 -0.20959631 0.4136748 -409.77716 0 1572900 -409.77716 -409.77716 0.94222865 1.1492246 1.0538875 0.62357388 -409.77716 0 1573000 -409.77716 -409.77716 0.10996101 0.039747233 0.38770565 -0.097569866 -409.77716 0 1573100 -409.77716 -409.77716 0.12302108 0.16310641 0.14033071 0.065626127 -409.77716 0 1573200 -409.77716 -409.77716 0.037541833 -0.044203821 0.19162935 -0.034800033 -409.77716 0 1573300 -409.77716 -409.77716 -0.00036130265 -0.0014052563 0.0010980892 -0.00077674085 -409.77716 0 1573400 -409.77716 -409.77716 -6.5406165e-06 1.6157284e-05 -4.0055842e-05 4.2767075e-06 -409.77716 0 1573500 -409.77716 -409.77716 8.9734236e-09 5.1580217e-09 1.6734559e-08 5.0276904e-09 -409.77716 0 1573535 -409.77716 -409.77716 8.4645256e-09 1.3480669e-09 3.991707e-09 2.0053803e-08 -409.77716 0 Loop time of 1.16329 on 1 procs for 1033 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.772671849 -409.777164872 -409.777164872 Force two-norm initial, final = 0.909476 2.22013e-11 Force max component initial, final = 0.866688 1.71954e-11 Final line search alpha, max atom move = 1 1.71954e-11 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98216 | 0.98216 | 0.98216 | 0.0 | 84.43 Neigh | 0.038607 | 0.038607 | 0.038607 | 0.0 | 3.32 Comm | 0.034578 | 0.034578 | 0.034578 | 0.0 | 2.97 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.0011373 | 0.0011373 | 0.0011373 | 0.0 | 0.10 Other | | 0.1066 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 65 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573535 -409.85665 -409.85665 -362.17307 95.739229 -33.775198 -1148.4832 -409.85665 0 1573600 -409.86251 -409.86251 -1.2701477 21.175718 -7.0526792 -17.933482 -409.86251 0 1573700 -409.86257 -409.86257 1.7135759 1.7329186 -0.297306 3.7051153 -409.86257 0 1573800 -409.86257 -409.86257 1.4991149 3.4538632 0.73399503 0.30948649 -409.86257 0 1573900 -409.86257 -409.86257 2.4235172 3.6147157 1.3408974 2.3149384 -409.86257 0 1574000 -409.86257 -409.86257 0.28505016 -0.13674919 0.95099075 0.040908915 -409.86257 0 1574100 -409.86257 -409.86257 0.085204638 0.037591323 0.1787232 0.039299393 -409.86257 0 1574200 -409.86257 -409.86257 0.13504038 0.19840174 0.12865947 0.078059928 -409.86257 0 1574300 -409.86257 -409.86257 -0.010542292 0.0065715229 -0.10225061 0.064052208 -409.86257 0 1574400 -409.86257 -409.86257 -0.00098280482 0.0016298388 -4.6773122e-05 -0.0045314801 -409.86257 0 1574500 -409.86257 -409.86257 -1.1953977e-06 -1.1567232e-06 1.4735298e-07 -2.5768228e-06 -409.86257 0 1574600 -409.86257 -409.86257 -5.0466496e-08 -1.0125494e-07 -2.3384074e-08 -2.676047e-08 -409.86257 0 1574651 -409.86257 -409.86257 1.3608481e-08 1.5623602e-08 1.8402234e-08 6.7996075e-09 -409.86257 0 Loop time of 1.25896 on 1 procs for 1116 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.856645053 -409.86257222 -409.86257222 Force two-norm initial, final = 1.0306 3.15469e-11 Force max component initial, final = 0.984355 1.57672e-11 Final line search alpha, max atom move = 1 1.57672e-11 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.066 | 1.066 | 1.066 | 0.0 | 84.68 Neigh | 0.037408 | 0.037408 | 0.037408 | 0.0 | 2.97 Comm | 0.037854 | 0.037854 | 0.037854 | 0.0 | 3.01 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.02 Modify | 0.0012245 | 0.0012245 | 0.0012245 | 0.0 | 0.10 Other | | 0.1162 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19698 ave 19698 max 19698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19698 Ave neighs/atom = 169.81 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574651 -409.95259 -409.95259 -402.64496 66.678946 -33.416667 -1241.1972 -409.95259 0 1574700 -409.95945 -409.95945 -16.241287 -47.975144 -46.555048 45.806331 -409.95945 0 1574800 -409.95974 -409.95974 3.7941726 0.55194167 2.5914821 8.2390939 -409.95974 0 1574900 -409.95974 -409.95974 1.5707027 2.513114 1.4240372 0.7749569 -409.95974 0 1575000 -409.95974 -409.95974 0.34617592 0.23192078 1.0163582 -0.20975124 -409.95974 0 1575100 -409.95974 -409.95974 -0.045618063 -0.047015558 -0.43009286 0.34025423 -409.95974 0 1575200 -409.95974 -409.95974 -0.08911501 -0.23561851 -0.36295712 0.3312306 -409.95974 0 1575300 -409.95974 -409.95974 -0.0046218091 -0.014114437 0.015843778 -0.015594768 -409.95974 0 1575400 -409.95974 -409.95974 -7.563677e-05 -0.0010202025 -0.0010534714 0.0018467636 -409.95974 0 1575500 -409.95974 -409.95974 -5.7636587e-06 -1.309611e-05 -9.7201908e-06 5.5253251e-06 -409.95974 0 1575600 -409.95974 -409.95974 3.9441647e-08 1.440881e-07 -2.14198e-07 1.8843485e-07 -409.95974 0 1575679 -409.95974 -409.95974 9.848929e-09 1.2476091e-08 1.1855013e-08 5.215683e-09 -409.95974 0 Loop time of 1.13402 on 1 procs for 1028 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.952590916 -409.959741739 -409.959741739 Force two-norm initial, final = 1.1136 1.55627e-11 Force max component initial, final = 1.06344 1.06833e-11 Final line search alpha, max atom move = 1 1.06833e-11 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9596 | 0.9596 | 0.9596 | 0.0 | 84.62 Neigh | 0.036723 | 0.036723 | 0.036723 | 0.0 | 3.24 Comm | 0.033692 | 0.033692 | 0.033692 | 0.0 | 2.97 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.0010595 | 0.0010595 | 0.0010595 | 0.0 | 0.09 Other | | 0.1027 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1575679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575679 -410.05823 -410.05823 -416.66638 44.38792 -16.736634 -1277.6504 -410.05823 0 1575700 -410.06549 -410.06549 295.89883 354.75698 267.7286 265.21091 -410.06549 0 1575800 -410.0661 -410.0661 10.948006 39.178668 11.789211 -18.12386 -410.0661 0 1575900 -410.06611 -410.06611 0.56012229 0.49136931 1.1337542 0.055243385 -410.06611 0 1576000 -410.06611 -410.06611 0.33790159 0.57765313 0.03572485 0.4003268 -410.06611 0 1576100 -410.06611 -410.06611 -0.81120087 -0.17298266 -1.3311069 -0.92951301 -410.06611 0 1576200 -410.06611 -410.06611 -0.21503708 -0.51015088 -0.1970812 0.062120837 -410.06611 0 1576300 -410.06611 -410.06611 -0.21136508 0.055266228 -0.30958371 -0.37977776 -410.06611 0 1576400 -410.06611 -410.06611 -0.084324195 -0.38954919 0.087087545 0.049489062 -410.06611 0 1576500 -410.06611 -410.06611 -0.00011684028 -0.0011555108 0.00052405541 0.00028093454 -410.06611 0 1576600 -410.06611 -410.06611 -1.2484432e-06 -1.6715619e-06 -1.4717554e-06 -6.0201238e-07 -410.06611 0 1576700 -410.06611 -410.06611 -4.5705148e-10 -1.8127531e-08 1.2165243e-08 4.5911336e-09 -410.06611 0 1576715 -410.06611 -410.06611 -6.8952903e-09 -8.9845563e-09 -1.8192808e-08 6.4914934e-09 -410.06611 0 Loop time of 1.13303 on 1 procs for 1036 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.058229009 -410.066110124 -410.066110124 Force two-norm initial, final = 1.14791 1.97696e-11 Force max component initial, final = 1.09426 1.55757e-11 Final line search alpha, max atom move = 1 1.55757e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95225 | 0.95225 | 0.95225 | 0.0 | 84.04 Neigh | 0.043643 | 0.043643 | 0.043643 | 0.0 | 3.85 Comm | 0.034065 | 0.034065 | 0.034065 | 0.0 | 3.01 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.0010686 | 0.0010686 | 0.0010686 | 0.0 | 0.09 Other | | 0.1018 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1576715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576715 -410.16898 -410.16898 -401.17516 25.697904 21.520244 -1250.7436 -410.16898 0 1576800 -410.17679 -410.17679 -32.226636 -10.346499 -36.611705 -49.721705 -410.17679 0 1576900 -410.17688 -410.17688 0.46548365 1.3336997 0.68526502 -0.62251382 -410.17688 0 1577000 -410.17688 -410.17688 -0.76728801 -1.0115594 -1.0291096 -0.2611951 -410.17688 0 1577100 -410.17688 -410.17688 0.030979893 0.00084729275 -0.073719221 0.16581161 -410.17688 0 1577200 -410.17688 -410.17688 -3.903896e-05 0.00030514723 0.0003831587 -0.00080542282 -410.17688 0 1577300 -410.17688 -410.17688 -0.00057560262 -0.00066317043 -0.00031978471 -0.00074385272 -410.17688 0 1577337 -410.17688 -410.17688 7.267625e-05 6.90587e-05 -4.2636471e-05 0.00019160652 -410.17688 0 Loop time of 0.711237 on 1 procs for 622 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.168982575 -410.176878018 -410.176878018 Force two-norm initial, final = 1.12657 1.78887e-07 Force max component initial, final = 1.07081 1.64077e-07 Final line search alpha, max atom move = 1 1.64077e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57352 | 0.57352 | 0.57352 | 0.0 | 80.64 Neigh | 0.052966 | 0.052966 | 0.052966 | 0.0 | 7.45 Comm | 0.022361 | 0.022361 | 0.022361 | 0.0 | 3.14 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.09 Other | | 0.06165 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1577337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577337 -410.27811 -410.27811 -360.66478 -2.9415941 77.45164 -1156.5044 -410.27811 0 1577400 -410.28511 -410.28511 -13.751357 -23.03081 39.513908 -57.737169 -410.28511 0 1577500 -410.2852 -410.2852 -5.1143302 -8.5254782 -6.140735 -0.67677744 -410.2852 0 1577600 -410.2852 -410.2852 -4.9240019 -0.64294918 -8.0914212 -6.0376354 -410.2852 0 1577700 -410.2852 -410.2852 0.68653877 1.7283419 -0.51949405 0.85076843 -410.2852 0 1577800 -410.28521 -410.28521 0.69646707 1.863505 -0.19729384 0.42319008 -410.28521 0 1577900 -410.28521 -410.28521 0.86417218 0.30444362 1.7817624 0.50631055 -410.28521 0 1578000 -410.28521 -410.28521 0.50677235 0.83198269 0.1339943 0.55434004 -410.28521 0 1578100 -410.28521 -410.28521 -0.35394784 -0.64198808 0.036035749 -0.4558912 -410.28521 0 1578200 -410.28521 -410.28521 -0.00069209089 -0.00042794616 -0.00015129512 -0.0014970314 -410.28521 0 1578300 -410.28521 -410.28521 -0.00029485016 -0.00026768075 -0.00033246533 -0.0002844044 -410.28521 0 1578310 -410.28521 -410.28521 -7.1545887e-05 2.9893226e-05 -0.00029240946 4.7878568e-05 -410.28521 0 Loop time of 1.10601 on 1 procs for 973 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.278113738 -410.285206768 -410.285206768 Force two-norm initial, final = 1.04675 3.88248e-07 Force max component initial, final = 0.989781 2.50166e-07 Final line search alpha, max atom move = 1 2.50166e-07 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93853 | 0.93853 | 0.93853 | 0.0 | 84.86 Neigh | 0.031493 | 0.031493 | 0.031493 | 0.0 | 2.85 Comm | 0.032817 | 0.032817 | 0.032817 | 0.0 | 2.97 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.10 Other | | 0.1019 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 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 : 1578310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578310 -410.37753 -410.37753 -302.50335 -51.889054 141.89457 -997.51556 -410.37753 0 1578400 -410.38308 -410.38308 3.3457454 2.8610996 -7.0521716 14.228308 -410.38308 0 1578500 -410.3831 -410.3831 -0.092745297 -1.424917 1.8123001 -0.66561898 -410.3831 0 1578600 -410.3831 -410.3831 -0.15666466 0.79871605 -0.22432618 -1.0443838 -410.3831 0 1578700 -410.3831 -410.3831 0.05086755 0.57567719 0.83144756 -1.2545221 -410.3831 0 1578800 -410.3831 -410.3831 -0.00040848518 -0.0016330489 0.0042652396 -0.0038576463 -410.3831 0 1578900 -410.3831 -410.3831 -0.00030898699 -0.0038724563 0.00089970953 0.0020457859 -410.3831 0 1579000 -410.3831 -410.3831 6.995832e-05 0.0001884866 6.5667948e-05 -4.427959e-05 -410.3831 0 1579093 -410.3831 -410.3831 -3.0556729e-08 -2.2513143e-09 -2.6342087e-08 -6.3076785e-08 -410.3831 0 Loop time of 0.893052 on 1 procs for 783 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.377534002 -410.383096157 -410.383096157 Force two-norm initial, final = 0.913251 6.77741e-11 Force max component initial, final = 0.853458 5.39806e-11 Final line search alpha, max atom move = 1 5.39806e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74518 | 0.74518 | 0.74518 | 0.0 | 83.44 Neigh | 0.039076 | 0.039076 | 0.039076 | 0.0 | 4.38 Comm | 0.027288 | 0.027288 | 0.027288 | 0.0 | 3.06 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.09 Other | | 0.08055 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19746 ave 19746 max 19746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19746 Ave neighs/atom = 170.224 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 : 1579093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579093 -410.45912 -410.45912 -231.73575 -120.12892 206.47276 -781.55109 -410.45912 0 1579100 -410.46178 -410.46178 -28.302115 -24.217245 -61.044195 0.35509566 -410.46178 0 1579200 -410.46271 -410.46271 -3.8662244 -6.1140356 -2.0950166 -3.389621 -410.46271 0 1579300 -410.46272 -410.46272 -0.73006344 -0.90539613 -1.6097497 0.32495547 -410.46272 0 1579400 -410.46272 -410.46272 -0.057784205 -0.046959682 -0.10244448 -0.023948449 -410.46272 0 1579500 -410.46272 -410.46272 0.057636187 0.071201942 0.049772845 0.051933774 -410.46272 0 1579571 -410.46272 -410.46272 2.1813583e-06 1.2921795e-05 2.5912193e-06 -8.9689391e-06 -410.46272 0 Loop time of 0.583751 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 = -410.459117134 -410.462722788 -410.462722788 Force two-norm initial, final = 0.739597 1.91679e-07 Force max component initial, final = 0.668521 4.76587e-08 Final line search alpha, max atom move = 1 4.76587e-08 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47198 | 0.47198 | 0.47198 | 0.0 | 80.85 Neigh | 0.041219 | 0.041219 | 0.041219 | 0.0 | 7.06 Comm | 0.018173 | 0.018173 | 0.018173 | 0.0 | 3.11 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.09 Other | | 0.05173 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579571 -410.51631 -410.51631 -152.05972 -198.09191 264.80995 -522.8972 -410.51631 0 1579600 -410.51796 -410.51796 63.220487 -66.136503 40.16931 215.62865 -410.51796 0 1579700 -410.51805 -410.51805 0.17142677 2.8728363 -5.2157637 2.8572078 -410.51805 0 1579800 -410.51805 -410.51805 -0.11873062 0.27252283 0.50018499 -1.1288997 -410.51805 0 1579900 -410.51805 -410.51805 -0.16048382 -0.33888146 0.23471313 -0.37728313 -410.51805 0 1580000 -410.51805 -410.51805 0.0014723861 0.00073576511 0.0016940008 0.0019873924 -410.51805 0 1580100 -410.51805 -410.51805 3.2747958e-07 8.763326e-05 -4.1559505e-05 -4.5091316e-05 -410.51805 0 1580152 -410.51805 -410.51805 1.5028156e-07 1.7414469e-07 1.6665871e-07 1.1004127e-07 -410.51805 0 Loop time of 0.610931 on 1 procs for 581 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.516314092 -410.518050194 -410.518050194 Force two-norm initial, final = 0.555153 4.19387e-10 Force max component initial, final = 0.447195 1.48929e-10 Final line search alpha, max atom move = 1 1.48929e-10 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51404 | 0.51404 | 0.51404 | 0.0 | 84.14 Neigh | 0.023683 | 0.023683 | 0.023683 | 0.0 | 3.88 Comm | 0.018217 | 0.018217 | 0.018217 | 0.0 | 2.98 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.09 Other | | 0.05434 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19754 ave 19754 max 19754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19754 Ave neighs/atom = 170.293 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580152 -410.54586 -410.54586 -70.731174 -273.49453 310.93083 -249.62983 -410.54586 0 1580200 -410.54634 -410.54634 4.3662614 5.6401959 -2.0580907 9.5166791 -410.54634 0 1580300 -410.54636 -410.54636 -0.40826295 -0.079133403 -0.095380736 -1.0502747 -410.54636 0 1580400 -410.54636 -410.54636 0.31112269 0.71274944 -0.042981457 0.26360009 -410.54636 0 1580500 -410.54636 -410.54636 0.21937424 0.20261598 -0.28122672 0.73673345 -410.54636 0 1580600 -410.54636 -410.54636 -0.0059655891 0.0083582712 -0.011420493 -0.014834546 -410.54636 0 1580700 -410.54636 -410.54636 -9.1072137e-05 0.00064837999 -0.00010660632 -0.00081499008 -410.54636 0 1580800 -410.54636 -410.54636 -1.839038e-06 4.9247096e-06 -6.2977589e-06 -4.1440647e-06 -410.54636 0 1580829 -410.54636 -410.54636 4.2404713e-06 6.6894961e-06 3.7977666e-06 2.2341511e-06 -410.54636 0 Loop time of 0.745387 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 = -410.545862294 -410.54635923 -410.54635923 Force two-norm initial, final = 0.422481 6.91966e-09 Force max component initial, final = 0.265885 5.72121e-09 Final line search alpha, max atom move = 1 5.72121e-09 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63805 | 0.63805 | 0.63805 | 0.0 | 85.60 Neigh | 0.015117 | 0.015117 | 0.015117 | 0.0 | 2.03 Comm | 0.021855 | 0.021855 | 0.021855 | 0.0 | 2.93 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.09 Other | | 0.06953 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19754 ave 19754 max 19754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19754 Ave neighs/atom = 170.293 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 : 1580829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580829 -410.54883 -410.54883 1.4947834 -334.78376 340.32013 -1.0520224 -410.54883 0 1580900 -410.54893 -410.54893 -0.0082415817 -0.4004562 0.73604441 -0.36031295 -410.54893 0 1581000 -410.54893 -410.54893 -0.13080604 1.8366553 -1.4002636 -0.82880991 -410.54893 0 1581100 -410.54893 -410.54893 0.1146802 0.013008481 0.0068538537 0.32417827 -410.54893 0 1581200 -410.54893 -410.54893 0.0090259788 -0.0047182787 0.09048286 -0.058686645 -410.54893 0 1581300 -410.54893 -410.54893 -3.7689936e-05 2.9611773e-05 -0.000209865 6.7183419e-05 -410.54893 0 1581400 -410.54893 -410.54893 -4.3375609e-07 -6.2295178e-07 -7.8053039e-08 -6.0026346e-07 -410.54893 0 1581500 -410.54893 -410.54893 -2.3771408e-08 -6.4196828e-08 4.7981734e-09 -1.1915571e-08 -410.54893 0 1581522 -410.54893 -410.54893 2.5207743e-08 2.559328e-07 -1.0362735e-07 -7.6682221e-08 -410.54893 0 Loop time of 0.766852 on 1 procs for 693 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.548828022 -410.548932331 -410.548932331 Force two-norm initial, final = 0.408718 2.49231e-10 Force max component initial, final = 0.291002 2.18906e-10 Final line search alpha, max atom move = 1 2.18906e-10 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66739 | 0.66739 | 0.66739 | 0.0 | 87.03 Neigh | 0.003715 | 0.003715 | 0.003715 | 0.0 | 0.48 Comm | 0.021852 | 0.021852 | 0.021852 | 0.0 | 2.85 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.10 Other | | 0.07297 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19738 ave 19738 max 19738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19738 Ave neighs/atom = 170.155 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 : 1581522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581522 -410.53005 -410.53005 55.128755 -373.98023 349.44884 189.91766 -410.53005 0 1581600 -410.53036 -410.53036 0.98178362 2.1057188 0.8687778 -0.029145745 -410.53036 0 1581700 -410.53036 -410.53036 0.16730141 -0.6453319 0.61046563 0.53677049 -410.53036 0 1581800 -410.53036 -410.53036 0.017556212 -0.010760039 0.029515425 0.03391325 -410.53036 0 1581900 -410.53036 -410.53036 6.8681643e-06 -0.0041719426 0.0051373947 -0.00094484767 -410.53036 0 1582000 -410.53036 -410.53036 3.7920404e-06 2.567818e-06 4.9794948e-06 3.8288085e-06 -410.53036 0 1582041 -410.53036 -410.53036 2.8524106e-09 -7.5106474e-09 -2.5325885e-09 1.8600468e-08 -410.53036 0 Loop time of 0.594847 on 1 procs for 519 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.530053734 -410.530363853 -410.530363853 Force two-norm initial, final = 0.470878 2.43851e-11 Force max component initial, final = 0.319784 1.5904e-11 Final line search alpha, max atom move = 1 1.5904e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50727 | 0.50727 | 0.50727 | 0.0 | 85.28 Neigh | 0.014309 | 0.014309 | 0.014309 | 0.0 | 2.41 Comm | 0.017706 | 0.017706 | 0.017706 | 0.0 | 2.98 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.10 Other | | 0.05489 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 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 : 1582041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582041 -410.55238 -410.55238 -59.604869 -6.0959896 36.994374 -209.71299 -410.55238 0 1582100 -410.55265 -410.55265 -3.4275339 -0.52686443 5.2015449 -14.957282 -410.55265 0 1582200 -410.55266 -410.55266 -0.73007293 -0.61517482 -0.58096387 -0.99408008 -410.55266 0 1582300 -410.55266 -410.55266 -0.0073764004 -0.0039684064 -0.0068516172 -0.011309178 -410.55266 0 1582400 -410.55266 -410.55266 -0.00061820672 -0.00062749904 -0.00061849871 -0.0006086224 -410.55266 0 1582419 -410.55266 -410.55266 5.7669719e-05 7.0691817e-05 7.2588856e-05 2.9728484e-05 -410.55266 0 Loop time of 0.401912 on 1 procs for 378 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.552380583 -410.552658789 -410.552658789 Force two-norm initial, final = 0.194647 2.63188e-07 Force max component initial, final = 0.179329 6.20655e-08 Final line search alpha, max atom move = 1 6.20655e-08 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33804 | 0.33804 | 0.33804 | 0.0 | 84.11 Neigh | 0.015959 | 0.015959 | 0.015959 | 0.0 | 3.97 Comm | 0.011964 | 0.011964 | 0.011964 | 0.0 | 2.98 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.09 Other | | 0.0355 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 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 : 1582419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582419 -410.52166 -410.52166 75.689931 -392.83279 349.62986 270.27273 -410.52166 0 1582500 -410.52222 -410.52222 -4.8689728 14.897397 -12.62106 -16.883255 -410.52222 0 1582600 -410.52222 -410.52222 -0.055134671 0.016525438 0.10854433 -0.29047379 -410.52222 0 1582700 -410.52222 -410.52222 -0.077131133 -0.074162487 -0.11104054 -0.046190372 -410.52222 0 1582800 -410.52222 -410.52222 0.10365508 0.071096453 0.14294085 0.096927928 -410.52222 0 1582900 -410.52222 -410.52222 2.2997923e-06 1.0838223e-05 1.0520605e-05 -1.4459452e-05 -410.52222 0 1583000 -410.52222 -410.52222 1.0951826e-06 1.3328229e-06 1.6210564e-06 3.316685e-07 -410.52222 0 1583066 -410.52222 -410.52222 3.9603611e-09 4.409218e-09 1.685866e-10 7.3032786e-09 -410.52222 0 Loop time of 0.71453 on 1 procs for 647 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.521656381 -410.522221025 -410.522221025 Force two-norm initial, final = 0.514045 1.10075e-11 Force max component initial, final = 0.335903 6.24435e-12 Final line search alpha, max atom move = 1 6.24435e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61523 | 0.61523 | 0.61523 | 0.0 | 86.10 Neigh | 0.01165 | 0.01165 | 0.01165 | 0.0 | 1.63 Comm | 0.020738 | 0.020738 | 0.020738 | 0.0 | 2.90 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.03 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.10 Other | | 0.06599 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583066 -410.48216 -410.48216 100.05565 -364.35323 319.63454 344.88564 -410.48216 0 1583100 -410.48296 -410.48296 -10.152971 -13.800405 -41.335179 24.676671 -410.48296 0 1583200 -410.48299 -410.48299 -0.21987805 -0.18991916 -0.25386478 -0.2158502 -410.48299 0 1583300 -410.48299 -410.48299 -0.011876152 -0.043663809 -0.016195105 0.024230457 -410.48299 0 1583400 -410.48299 -410.48299 -0.0010364984 -0.00049862432 -0.00036584969 -0.0022450212 -410.48299 0 1583500 -410.48299 -410.48299 -7.6610117e-08 4.193512e-08 -1.8738972e-07 -8.4375752e-08 -410.48299 0 1583510 -410.48299 -410.48299 3.4055059e-09 3.2035775e-08 -1.2766168e-08 -9.0530884e-09 -410.48299 0 Loop time of 0.501793 on 1 procs for 444 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.482164598 -410.482985722 -410.482985722 Force two-norm initial, final = 0.522063 3.43974e-11 Force max component initial, final = 0.311567 2.74049e-11 Final line search alpha, max atom move = 1 2.74049e-11 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42685 | 0.42685 | 0.42685 | 0.0 | 85.06 Neigh | 0.013764 | 0.013764 | 0.013764 | 0.0 | 2.74 Comm | 0.014669 | 0.014669 | 0.014669 | 0.0 | 2.92 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.09 Other | | 0.04594 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19754 ave 19754 max 19754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19754 Ave neighs/atom = 170.293 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 : 1583510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583510 -410.44034 -410.44034 125.15249 -280.25909 276.70773 379.00883 -410.44034 0 1583600 -410.44124 -410.44124 -2.589606 -3.6552328 -1.9543194 -2.1592658 -410.44124 0 1583700 -410.44124 -410.44124 -0.58978834 0.16373841 -1.7748836 -0.15821987 -410.44124 0 1583800 -410.44124 -410.44124 -0.21111825 -0.15632015 0.0022982826 -0.47933289 -410.44124 0 1583900 -410.44124 -410.44124 0.00051258323 0.034357326 0.037106663 -0.06992624 -410.44124 0 1584000 -410.44124 -410.44124 -0.0028160126 -0.0014939636 0.0045844789 -0.011538553 -410.44124 0 1584100 -410.44124 -410.44124 -1.9808631e-06 2.1584459e-05 -5.285557e-05 2.5328522e-05 -410.44124 0 1584200 -410.44124 -410.44124 -1.4434455e-06 -1.5573283e-06 -1.5125729e-06 -1.2604353e-06 -410.44124 0 1584300 -410.44124 -410.44124 -2.4115754e-08 -1.6479216e-08 -2.6843071e-08 -2.9024975e-08 -410.44124 0 1584340 -410.44124 -410.44124 -2.9258392e-08 -2.6033255e-08 -3.3642437e-08 -2.8099485e-08 -410.44124 0 Loop time of 0.887401 on 1 procs for 830 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.440338777 -410.441236384 -410.441236384 Force two-norm initial, final = 0.48379 4.41189e-11 Force max component initial, final = 0.324123 2.87689e-11 Final line search alpha, max atom move = 1 2.87689e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75859 | 0.75859 | 0.75859 | 0.0 | 85.48 Neigh | 0.0221 | 0.0221 | 0.0221 | 0.0 | 2.49 Comm | 0.025851 | 0.025851 | 0.025851 | 0.0 | 2.91 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.09 Other | | 0.0799 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 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 : 1584340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584340 -410.40125 -410.40125 153.58238 -144.99486 226.20497 379.53702 -410.40125 0 1584400 -410.40204 -410.40204 -7.5721073 -1.1000706 -12.253953 -9.3622984 -410.40204 0 1584500 -410.40206 -410.40206 -3.6863201 -5.8110449 -1.0662569 -4.1816583 -410.40206 0 1584600 -410.40206 -410.40206 -0.56369145 0.10799766 -0.50714774 -1.2919243 -410.40206 0 1584700 -410.40206 -410.40206 -1.0078003 -2.3679452 -0.58566083 -0.069794961 -410.40206 0 1584800 -410.40206 -410.40206 -0.0029828194 -0.0062184801 -0.013630279 0.010900301 -410.40206 0 1584900 -410.40206 -410.40206 -0.0034268632 -0.005512423 -0.0037795564 -0.00098861002 -410.40206 0 1585000 -410.40206 -410.40206 -0.00018282016 -7.1834665e-05 -5.2890031e-05 -0.00042373579 -410.40206 0 1585100 -410.40206 -410.40206 -1.032503e-07 -8.7683519e-07 1.8470967e-06 -1.2800125e-06 -410.40206 0 1585200 -410.40206 -410.40206 1.2471623e-09 6.9898705e-09 1.4236997e-11 -3.2626207e-09 -410.40206 0 1585238 -410.40206 -410.40206 1.4710563e-09 -3.6815413e-09 1.5614456e-09 6.5332644e-09 -410.40206 0 Loop time of 0.965695 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 = -410.401247855 -410.402057743 -410.402057743 Force two-norm initial, final = 0.414979 6.66215e-12 Force max component initial, final = 0.324604 5.58736e-12 Final line search alpha, max atom move = 1 5.58736e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82286 | 0.82286 | 0.82286 | 0.0 | 85.21 Neigh | 0.025645 | 0.025645 | 0.025645 | 0.0 | 2.66 Comm | 0.028368 | 0.028368 | 0.028368 | 0.0 | 2.94 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.10 Other | | 0.08771 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 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 : 1585238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585238 -410.36862 -410.36862 169.93342 -5.085068 170.34642 344.53891 -410.36862 0 1585300 -410.36922 -410.36922 -1.0819999 -2.2189039 10.980077 -12.007173 -410.36922 0 1585400 -410.36923 -410.36923 0.5980642 1.7123316 -0.67558858 0.75744962 -410.36923 0 1585500 -410.36923 -410.36923 0.055551823 -0.038297696 0.11565268 0.089300484 -410.36923 0 1585600 -410.36923 -410.36923 -0.063884991 0.31550093 -0.35557399 -0.15158191 -410.36923 0 1585700 -410.36923 -410.36923 -0.00064857806 -0.0015564779 -0.00079891195 0.00040965563 -410.36923 0 1585800 -410.36923 -410.36923 -0.00041450903 -0.00060911782 -0.00035429956 -0.00028010972 -410.36923 0 1585900 -410.36923 -410.36923 -2.4290449e-07 5.5518837e-07 -7.3527711e-07 -5.4862473e-07 -410.36923 0 1586000 -410.36923 -410.36923 -4.5697469e-09 -7.2244947e-08 4.366021e-08 1.4875496e-08 -410.36923 0 1586079 -410.36923 -410.36923 1.2200279e-08 2.7749298e-08 1.1242478e-08 -2.3909391e-09 -410.36923 0 Loop time of 0.939409 on 1 procs for 841 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.368624796 -410.369227214 -410.369227214 Force two-norm initial, final = 0.343818 2.59511e-11 Force max component initial, final = 0.294705 2.37394e-11 Final line search alpha, max atom move = 1 2.37394e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80766 | 0.80766 | 0.80766 | 0.0 | 85.98 Neigh | 0.016646 | 0.016646 | 0.016646 | 0.0 | 1.77 Comm | 0.027186 | 0.027186 | 0.027186 | 0.0 | 2.89 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.10 Other | | 0.08685 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 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 : 1586079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586079 -410.34528 -410.34528 151.12532 76.349829 108.29937 268.72677 -410.34528 0 1586100 -410.34557 -410.34557 -5.399204 0.60188597 -0.71827388 -16.081224 -410.34557 0 1586200 -410.34561 -410.34561 -0.14537793 -0.25775547 -0.30747176 0.12909343 -410.34561 0 1586300 -410.34561 -410.34561 0.039136234 -0.10426252 -0.021717678 0.2433889 -410.34561 0 1586400 -410.34561 -410.34561 0.0059036723 0.032590547 -0.0078039469 -0.0070755837 -410.34561 0 1586500 -410.34561 -410.34561 -4.1984126e-07 -5.0187132e-05 5.6273102e-05 -7.3454931e-06 -410.34561 0 1586587 -410.34561 -410.34561 1.4299132e-08 2.5033719e-08 1.0832113e-08 7.0315654e-09 -410.34561 0 Loop time of 0.558663 on 1 procs for 508 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.345282287 -410.345610277 -410.345610277 Force two-norm initial, final = 0.266102 2.65756e-11 Force max component initial, final = 0.229887 2.14173e-11 Final line search alpha, max atom move = 1 2.14173e-11 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4746 | 0.4746 | 0.4746 | 0.0 | 84.95 Neigh | 0.016495 | 0.016495 | 0.016495 | 0.0 | 2.95 Comm | 0.016551 | 0.016551 | 0.016551 | 0.0 | 2.96 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.10 Other | | 0.05036 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586587 -410.33327 -410.33327 87.188259 67.517266 39.195459 154.85205 -410.33327 0 1586600 -410.33333 -410.33333 0.85712785 -17.097985 26.605903 -6.9365347 -410.33333 0 1586700 -410.33335 -410.33335 1.0045098 -0.24221452 0.79697979 2.4587642 -410.33335 0 1586800 -410.33335 -410.33335 0.62174268 0.83528964 0.57559214 0.45434625 -410.33335 0 1586900 -410.33335 -410.33335 0.1225411 0.20992342 0.12851068 0.029189194 -410.33335 0 1587000 -410.33335 -410.33335 -0.17416022 -0.17819658 -0.15285888 -0.19142522 -410.33335 0 1587100 -410.33335 -410.33335 -5.9780055e-05 -0.00059800016 -8.7540411e-05 0.0005062004 -410.33335 0 1587200 -410.33335 -410.33335 0.00014226856 -0.00017510747 0.00039114749 0.00021076566 -410.33335 0 1587300 -410.33335 -410.33335 -1.1586595e-06 -7.898888e-06 -7.0882518e-06 1.1511161e-05 -410.33335 0 1587372 -410.33335 -410.33335 -7.3413069e-08 -5.7345966e-08 -7.0731778e-08 -9.2161462e-08 -410.33335 0 Loop time of 0.860016 on 1 procs for 785 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.333265749 -410.333353507 -410.333353507 Force two-norm initial, final = 0.152144 1.11067e-10 Force max component initial, final = 0.132486 7.88507e-11 Final line search alpha, max atom move = 1 7.88507e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74358 | 0.74358 | 0.74358 | 0.0 | 86.46 Neigh | 0.010519 | 0.010519 | 0.010519 | 0.0 | 1.22 Comm | 0.024645 | 0.024645 | 0.024645 | 0.0 | 2.87 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.09 Other | | 0.0803 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587372 -410.33325 -410.33325 -4.202564 2.7267638 -33.364105 18.029649 -410.33325 0 1587400 -410.33326 -410.33326 1.4295941 5.4106764 -0.43036714 -0.69152704 -410.33326 0 1587500 -410.33327 -410.33327 0.2361643 0.093467951 0.44718484 0.16784012 -410.33327 0 1587600 -410.33327 -410.33327 0.054013241 0.082063959 0.041112613 0.038863151 -410.33327 0 1587700 -410.33327 -410.33327 0.00077047746 0.00034317675 0.0008858214 0.0010824342 -410.33327 0 1587800 -410.33327 -410.33327 2.6579831e-07 4.9586329e-07 3.948397e-07 -9.3308069e-08 -410.33327 0 1587887 -410.33327 -410.33327 -4.0750045e-08 -3.6246153e-08 -5.5862494e-08 -3.0141489e-08 -410.33327 0 Loop time of 0.564581 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 = -410.33324934 -410.333265338 -410.333265338 Force two-norm initial, final = 0.0375335 6.33535e-11 Force max component initial, final = 0.0285471 4.7798e-11 Final line search alpha, max atom move = 1 4.7798e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49368 | 0.49368 | 0.49368 | 0.0 | 87.44 Neigh | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.14 Comm | 0.016314 | 0.016314 | 0.016314 | 0.0 | 2.89 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.10 Other | | 0.05312 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1587887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587887 -410.34417 -410.34417 -88.501483 -40.229034 -102.28329 -122.99212 -410.34417 0 1587900 -410.34432 -410.34432 -5.091031 3.1522831 38.453409 -56.878785 -410.34432 0 1588000 -410.34433 -410.34433 0.51733525 0.57731964 0.54309933 0.43158677 -410.34433 0 1588100 -410.34433 -410.34433 -0.003532893 0.018765156 -0.025374534 -0.0039893004 -410.34433 0 1588200 -410.34433 -410.34433 5.5679377e-06 4.7877904e-05 -2.6128814e-05 -5.0452771e-06 -410.34433 0 1588300 -410.34433 -410.34433 -1.5842064e-09 1.0641587e-08 -8.637196e-09 -6.7570105e-09 -410.34433 0 1588328 -410.34433 -410.34433 1.2686206e-08 3.576021e-08 9.8875115e-09 -7.5891038e-09 -410.34433 0 Loop time of 0.488853 on 1 procs for 441 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.344174235 -410.34433409 -410.34433409 Force two-norm initial, final = 0.151766 3.55698e-11 Force max component initial, final = 0.105234 3.05954e-11 Final line search alpha, max atom move = 1 3.05954e-11 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42101 | 0.42101 | 0.42101 | 0.0 | 86.12 Neigh | 0.0084512 | 0.0084512 | 0.0084512 | 0.0 | 1.73 Comm | 0.014091 | 0.014091 | 0.014091 | 0.0 | 2.88 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.10 Other | | 0.04472 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 1588328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588328 -410.36412 -410.36412 -142.75523 -8.3996377 -163.7988 -256.06726 -410.36412 0 1588400 -410.36457 -410.36457 -21.634043 -27.155254 -17.308118 -20.438758 -410.36457 0 1588500 -410.36458 -410.36458 0.097265505 0.32249794 0.23649003 -0.26719146 -410.36458 0 1588600 -410.36458 -410.36458 0.033674406 -0.0916492 0.10084632 0.091826102 -410.36458 0 1588700 -410.36458 -410.36458 -0.00012467268 -0.00010256587 -0.00014353542 -0.00012791674 -410.36458 0 1588800 -410.36458 -410.36458 1.0399044e-07 1.0579408e-07 1.0269564e-07 1.034816e-07 -410.36458 0 1588900 -410.36458 -410.36458 -2.6057812e-08 -6.6412689e-09 -5.2717588e-08 -1.8814579e-08 -410.36458 0 1588917 -410.36458 -410.36458 2.5322708e-09 1.5391856e-09 -2.33864e-09 8.3962668e-09 -410.36458 0 Loop time of 0.639006 on 1 procs for 589 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.364122085 -410.364575807 -410.364575807 Force two-norm initial, final = 0.274662 1.16437e-11 Force max component initial, final = 0.219081 7.18346e-12 Final line search alpha, max atom move = 1 7.18346e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53565 | 0.53565 | 0.53565 | 0.0 | 83.83 Neigh | 0.027665 | 0.027665 | 0.027665 | 0.0 | 4.33 Comm | 0.019082 | 0.019082 | 0.019082 | 0.0 | 2.99 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.09 Other | | 0.05591 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588917 -410.39123 -410.39123 -170.16205 82.862942 -219.62709 -373.72199 -410.39123 0 1589000 -410.39203 -410.39203 -3.5659752 -3.2808634 -3.1304141 -4.2866479 -410.39203 0 1589100 -410.39204 -410.39204 -1.5171568 -2.0471418 -0.74211136 -1.7622174 -410.39204 0 1589200 -410.39204 -410.39204 -0.50690391 -0.49831849 -0.32128252 -0.70111072 -410.39204 0 1589300 -410.39204 -410.39204 0.15691922 0.47929706 0.1199076 -0.12844701 -410.39204 0 1589400 -410.39204 -410.39204 0.00057754284 -0.0050050736 0.0026631255 0.0040745766 -410.39204 0 1589459 -410.39204 -410.39204 -0.0016906014 -0.0015237098 -0.0015682415 -0.0019798529 -410.39204 0 Loop time of 0.623173 on 1 procs for 542 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.391227941 -410.392038821 -410.392038821 Force two-norm initial, final = 0.393595 2.5254e-06 Force max component initial, final = 0.319706 1.69376e-06 Final line search alpha, max atom move = 1 1.69376e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51803 | 0.51803 | 0.51803 | 0.0 | 83.13 Neigh | 0.031082 | 0.031082 | 0.031082 | 0.0 | 4.99 Comm | 0.018684 | 0.018684 | 0.018684 | 0.0 | 3.00 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.09 Other | | 0.05472 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589459 -410.42338 -410.42338 -180.75513 186.32422 -271.59583 -456.99377 -410.42338 0 1589500 -410.42438 -410.42438 35.523312 67.476902 2.7218618 36.371174 -410.42438 0 1589600 -410.42448 -410.42448 -0.10883748 -10.82003 2.4106826 8.082835 -410.42448 0 1589700 -410.42449 -410.42449 -0.97680501 -0.69291485 -1.8871917 -0.35030849 -410.42449 0 1589800 -410.42449 -410.42449 -0.013593149 -0.55912415 -0.29083471 0.80917941 -410.42449 0 1589900 -410.42449 -410.42449 0.0047789754 -0.021076681 0.0062133821 0.029200225 -410.42449 0 1590000 -410.42449 -410.42449 0.0071443776 0.00082757771 0.015188025 0.0054175301 -410.42449 0 1590100 -410.42449 -410.42449 4.9227086e-05 5.117232e-05 1.0075448e-05 8.6433491e-05 -410.42449 0 1590200 -410.42449 -410.42449 -1.9795105e-05 -1.993044e-05 -2.1791938e-05 -1.7662936e-05 -410.42449 0 1590300 -410.42449 -410.42449 -1.1527526e-08 -2.486567e-08 -7.2853871e-09 -2.4315199e-09 -410.42449 0 1590312 -410.42449 -410.42449 -2.9839273e-08 -1.0092324e-07 -4.8650763e-09 1.6270499e-08 -410.42449 0 Loop time of 0.999936 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 = -410.423375084 -410.424487456 -410.424487456 Force two-norm initial, final = 0.497614 8.78612e-11 Force max component initial, final = 0.390887 8.62943e-11 Final line search alpha, max atom move = 1 8.62943e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83246 | 0.83246 | 0.83246 | 0.0 | 83.25 Neigh | 0.047893 | 0.047893 | 0.047893 | 0.0 | 4.79 Comm | 0.029926 | 0.029926 | 0.029926 | 0.0 | 2.99 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.09 Other | | 0.08857 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1590312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590312 -410.45705 -410.45705 -174.69961 268.82205 -317.8737 -475.04717 -410.45705 0 1590400 -410.45823 -410.45823 -0.97726616 4.5629764 -2.3128966 -5.1818782 -410.45823 0 1590500 -410.45823 -410.45823 1.1410396 -0.34367958 0.97872941 2.7880689 -410.45823 0 1590600 -410.45823 -410.45823 0.14158979 0.092653576 -0.27043279 0.60254858 -410.45823 0 1590700 -410.45823 -410.45823 0.00055807089 -0.012130345 -0.00084708781 0.014651645 -410.45823 0 1590800 -410.45823 -410.45823 -0.0021623671 -0.0039488171 0.0004682955 -0.0030065797 -410.45823 0 1590900 -410.45823 -410.45823 5.5412678e-08 5.9260649e-06 1.2134136e-05 -1.7893963e-05 -410.45823 0 1591000 -410.45823 -410.45823 3.2549514e-07 4.802247e-07 9.0425818e-08 4.058349e-07 -410.45823 0 1591019 -410.45823 -410.45823 6.5290957e-09 -6.2098625e-07 4.7710102e-07 1.6347251e-07 -410.45823 0 Loop time of 0.816406 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 = -410.457054662 -410.458229356 -410.458229356 Force two-norm initial, final = 0.554176 6.86655e-10 Force max component initial, final = 0.406266 5.30852e-10 Final line search alpha, max atom move = 1 5.30852e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69281 | 0.69281 | 0.69281 | 0.0 | 84.86 Neigh | 0.024958 | 0.024958 | 0.024958 | 0.0 | 3.06 Comm | 0.023653 | 0.023653 | 0.023653 | 0.0 | 2.90 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.10 Other | | 0.07401 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1591019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591019 -410.48651 -410.48651 -142.71503 326.11965 -353.09541 -401.16934 -410.48651 0 1591100 -410.48735 -410.48735 -2.0398423 -6.9901872 9.166411 -8.2957509 -410.48735 0 1591200 -410.48738 -410.48738 -4.5504849 -4.5988255 -5.4939524 -3.5586768 -410.48738 0 1591300 -410.48739 -410.48739 -0.17491212 3.038922 -1.5924939 -1.9711644 -410.48739 0 1591400 -410.48739 -410.48739 0.16356712 0.13132266 0.10168364 0.25769506 -410.48739 0 1591500 -410.48739 -410.48739 0.004112195 -5.4058505e-05 0.0040154357 0.0083752079 -410.48739 0 1591600 -410.48739 -410.48739 5.4389059e-05 1.3158185e-05 -0.00012833854 0.00027834754 -410.48739 0 1591700 -410.48739 -410.48739 1.1141474e-05 0.00011502665 -0.00018515051 0.00010354828 -410.48739 0 1591800 -410.48739 -410.48739 3.3401945e-08 5.7117979e-08 1.5538024e-08 2.7549833e-08 -410.48739 0 1591900 -410.48739 -410.48739 2.6320144e-08 4.014011e-08 1.4287919e-08 2.4532403e-08 -410.48739 0 1591912 -410.48739 -410.48739 8.4458922e-09 6.1868948e-09 1.0949908e-08 8.2008739e-09 -410.48739 0 Loop time of 1.00374 on 1 procs for 893 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.486507391 -410.487385524 -410.487385524 Force two-norm initial, final = 0.545343 1.32308e-11 Force max component initial, final = 0.343033 9.364e-12 Final line search alpha, max atom move = 1 9.364e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84336 | 0.84336 | 0.84336 | 0.0 | 84.02 Neigh | 0.040431 | 0.040431 | 0.040431 | 0.0 | 4.03 Comm | 0.029824 | 0.029824 | 0.029824 | 0.0 | 2.97 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.09 Other | | 0.089 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 1591912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591912 -410.50411 -410.50411 -77.679861 363.89202 -371.0256 -225.90601 -410.50411 0 1592000 -410.50448 -410.50448 -1.4476896 -1.636137 -2.0777728 -0.6291589 -410.50448 0 1592100 -410.50448 -410.50448 0.76688284 -0.0037194079 -0.35433646 2.6587044 -410.50448 0 1592200 -410.50448 -410.50448 0.15073012 0.13821046 0.20502007 0.10895985 -410.50448 0 1592300 -410.50448 -410.50448 -0.01510398 0.20017792 -0.16883186 -0.07665799 -410.50448 0 1592400 -410.50448 -410.50448 -0.00019931618 -0.0012576711 0.00015679163 0.00050293099 -410.50448 0 1592500 -410.50448 -410.50448 -1.5137864e-05 -0.00016770678 0.00024463864 -0.00012234546 -410.50448 0 1592600 -410.50448 -410.50448 -2.3081826e-06 -1.1384574e-05 -2.618358e-05 3.0643606e-05 -410.50448 0 1592700 -410.50448 -410.50448 1.4771223e-07 1.5242231e-07 2.0966258e-07 8.1051809e-08 -410.50448 0 1592780 -410.50448 -410.50448 3.1628504e-09 2.0559284e-09 6.0509412e-09 1.3816816e-09 -410.50448 0 Loop time of 0.9746 on 1 procs for 868 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.504106287 -410.504481829 -410.504481829 Force two-norm initial, final = 0.488382 5.81002e-12 Force max component initial, final = 0.317219 5.17453e-12 Final line search alpha, max atom move = 1 5.17453e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8429 | 0.8429 | 0.8429 | 0.0 | 86.49 Neigh | 0.013295 | 0.013295 | 0.013295 | 0.0 | 1.36 Comm | 0.027809 | 0.027809 | 0.027809 | 0.0 | 2.85 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.10 Other | | 0.08951 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1592780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592780 -410.50201 -410.50201 16.201408 374.91941 -367.08037 40.765186 -410.50201 0 1592800 -410.50215 -410.50215 -13.454899 -8.4538119 -16.028286 -15.8826 -410.50215 0 1592900 -410.50216 -410.50216 -3.5296391 -0.40634023 -5.3942405 -4.7883366 -410.50216 0 1593000 -410.50216 -410.50216 -0.24713206 0.27187651 -0.72358866 -0.28968404 -410.50216 0 1593100 -410.50216 -410.50216 -0.53018088 -0.31592 -0.29304851 -0.98157413 -410.50216 0 1593200 -410.50216 -410.50216 -0.096888147 -0.081926332 -0.12286767 -0.085870442 -410.50216 0 1593300 -410.50216 -410.50216 0.0040029236 -0.0054412054 0.0069159561 0.01053402 -410.50216 0 1593400 -410.50216 -410.50216 3.3847708e-05 7.1026273e-05 3.4963655e-05 -4.4468043e-06 -410.50216 0 1593500 -410.50216 -410.50216 -8.0734363e-07 -2.0615753e-06 8.4552726e-08 -4.450083e-07 -410.50216 0 1593582 -410.50216 -410.50216 1.7337771e-08 1.8549557e-08 1.97659e-08 1.3697856e-08 -410.50216 0 Loop time of 0.868746 on 1 procs for 802 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.502010964 -410.502158959 -410.502158959 Force two-norm initial, final = 0.450648 2.90047e-11 Force max component initial, final = 0.320527 1.69039e-11 Final line search alpha, max atom move = 1 1.69039e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75336 | 0.75336 | 0.75336 | 0.0 | 86.72 Neigh | 0.011196 | 0.011196 | 0.011196 | 0.0 | 1.29 Comm | 0.024809 | 0.024809 | 0.024809 | 0.0 | 2.86 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.10 Other | | 0.07836 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1593582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593582 -410.47465 -410.47465 128.26588 353.03176 -339.50481 371.27067 -410.47465 0 1593600 -410.47531 -410.47531 7.4036946 28.497818 32.859223 -39.145957 -410.47531 0 1593700 -410.47543 -410.47543 0.047248754 -4.3093842 -0.107299 4.5584295 -410.47543 0 1593800 -410.47544 -410.47544 2.0683908 1.3986571 2.7461513 2.0603639 -410.47544 0 1593900 -410.47544 -410.47544 1.0562658 1.03765 0.99402213 1.1371251 -410.47544 0 1594000 -410.47544 -410.47544 -0.56867372 -0.77226591 -0.5845915 -0.34916376 -410.47544 0 1594100 -410.47544 -410.47544 -0.056789597 -0.089339308 -0.0033527018 -0.077676781 -410.47544 0 1594200 -410.47544 -410.47544 -0.017337043 0.011847111 -0.038220247 -0.025637993 -410.47544 0 1594300 -410.47544 -410.47544 0.00064756617 -0.0064952979 -0.0067403439 0.01517834 -410.47544 0 1594400 -410.47544 -410.47544 -3.5675494e-06 -6.4504646e-06 -4.9502128e-06 6.9802935e-07 -410.47544 0 1594500 -410.47544 -410.47544 6.8331026e-07 9.1796392e-07 3.0442963e-07 8.2753723e-07 -410.47544 0 1594520 -410.47544 -410.47544 3.6472906e-09 -1.2597299e-09 2.6325487e-09 9.5690529e-09 -410.47544 0 Loop time of 1.07412 on 1 procs for 938 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.474651857 -410.475436841 -410.475436841 Force two-norm initial, final = 0.535082 2.59852e-11 Force max component initial, final = 0.317411 8.1801e-12 Final line search alpha, max atom move = 1 8.1801e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91067 | 0.91067 | 0.91067 | 0.0 | 84.78 Neigh | 0.034483 | 0.034483 | 0.034483 | 0.0 | 3.21 Comm | 0.031233 | 0.031233 | 0.031233 | 0.0 | 2.91 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.09 Other | | 0.09652 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594520 -410.42102 -410.42102 240.65677 297.86039 -291.49481 715.60472 -410.42102 0 1594600 -410.4235 -410.4235 -44.700192 -91.803251 -19.992596 -22.304728 -410.4235 0 1594700 -410.42353 -410.42353 0.08333097 0.10080891 0.28056498 -0.13138098 -410.42353 0 1594800 -410.42353 -410.42353 0.02041302 0.14396169 0.20632687 -0.2890495 -410.42353 0 1594900 -410.42353 -410.42353 -0.0084034333 -0.010862351 -0.0063624989 -0.00798545 -410.42353 0 1595000 -410.42353 -410.42353 -2.7232285e-07 -1.2263876e-07 -2.1386449e-07 -4.8046528e-07 -410.42353 0 1595018 -410.42353 -410.42353 1.266837e-08 1.1389065e-08 6.4168419e-09 2.0199205e-08 -410.42353 0 Loop time of 0.562518 on 1 procs for 498 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.421017337 -410.423532614 -410.423532614 Force two-norm initial, final = 0.733986 6.14958e-11 Force max component initial, final = 0.611858 1.72676e-11 Final line search alpha, max atom move = 1 1.72676e-11 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46462 | 0.46462 | 0.46462 | 0.0 | 82.60 Neigh | 0.031187 | 0.031187 | 0.031187 | 0.0 | 5.54 Comm | 0.017268 | 0.017268 | 0.017268 | 0.0 | 3.07 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.08 Other | | 0.04888 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1595018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595018 -410.34506 -410.34506 330.23114 214.30156 -230.62091 1007.0128 -410.34506 0 1595100 -410.3498 -410.3498 1.3043813 -7.0418181 -6.8508372 17.805799 -410.3498 0 1595200 -410.34987 -410.34987 -0.33490391 -1.0507275 -1.7837621 1.8297778 -410.34987 0 1595300 -410.34987 -410.34987 -0.31115961 -0.25332644 -0.9784285 0.29827609 -410.34987 0 1595400 -410.34987 -410.34987 -0.7749832 -1.2981536 -0.37512931 -0.65166675 -410.34987 0 1595500 -410.34987 -410.34987 0.0017577705 -0.016311852 -0.0013588666 0.022944031 -410.34987 0 1595600 -410.34987 -410.34987 4.2503742e-05 -0.00040781496 0.0042361218 -0.0037007956 -410.34987 0 1595700 -410.34987 -410.34987 2.848002e-06 0.00019968289 -9.4162142e-05 -9.6976745e-05 -410.34987 0 1595800 -410.34987 -410.34987 -1.8794173e-09 6.0945214e-09 -2.7751729e-08 1.6018956e-08 -410.34987 0 1595900 -410.34987 -410.34987 -1.7399381e-08 -2.477686e-08 -1.5158329e-08 -1.2262953e-08 -410.34987 0 1595916 -410.34987 -410.34987 1.0476827e-08 5.8475799e-09 1.2175974e-08 1.3406926e-08 -410.34987 0 Loop time of 0.981806 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 = -410.345057464 -410.349867519 -410.349867519 Force two-norm initial, final = 0.943813 1.70819e-11 Force max component initial, final = 0.861189 1.14628e-11 Final line search alpha, max atom move = 1 1.14628e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83269 | 0.83269 | 0.83269 | 0.0 | 84.81 Neigh | 0.032462 | 0.032462 | 0.032462 | 0.0 | 3.31 Comm | 0.028679 | 0.028679 | 0.028679 | 0.0 | 2.92 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.10 Other | | 0.08682 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595916 -410.25341 -410.25341 381.51968 113.57326 -165.75897 1196.7448 -410.25341 0 1596000 -410.26013 -410.26013 -29.880833 -66.853023 -0.91080498 -21.878672 -410.26013 0 1596100 -410.26015 -410.26015 -0.0050276774 -2.6220347 1.7513908 0.8555609 -410.26015 0 1596200 -410.26015 -410.26015 1.4526129 2.0042094 0.41112193 1.9425074 -410.26015 0 1596300 -410.26015 -410.26015 0.21970009 0.25219495 0.17487821 0.23202712 -410.26015 0 1596400 -410.26015 -410.26015 -0.0014389185 -0.0028517486 0.0045412113 -0.0060062182 -410.26015 0 1596500 -410.26015 -410.26015 7.2098378e-05 0.00049679834 -0.00050325564 0.00022275243 -410.26015 0 1596600 -410.26015 -410.26015 -1.5731309e-06 -2.3280632e-07 -4.283982e-07 -4.0581883e-06 -410.26015 0 1596700 -410.26015 -410.26015 -1.7278949e-09 -5.047958e-09 -1.5638609e-09 1.4281343e-09 -410.26015 0 1596718 -410.26015 -410.26015 -9.9922373e-09 -9.1239035e-09 -7.9161102e-09 -1.2936698e-08 -410.26015 0 Loop time of 0.90863 on 1 procs for 802 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.253410144 -410.260152861 -410.260152861 Force two-norm initial, final = 1.09192 2.04054e-11 Force max component initial, final = 1.02372 1.10635e-11 Final line search alpha, max atom move = 1 1.10635e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77359 | 0.77359 | 0.77359 | 0.0 | 85.14 Neigh | 0.026137 | 0.026137 | 0.026137 | 0.0 | 2.88 Comm | 0.026279 | 0.026279 | 0.026279 | 0.0 | 2.89 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.09 Other | | 0.0816 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596718 -410.15267 -410.15267 403.70231 18.614686 -103.0274 1295.5197 -410.15267 0 1596800 -410.16047 -410.16047 -23.041683 -35.394621 -26.860678 -6.8697491 -410.16047 0 1596900 -410.16055 -410.16055 8.6287166 -0.51536051 10.266027 16.135484 -410.16055 0 1597000 -410.16055 -410.16055 -0.32668106 -0.86943952 -0.092584217 -0.018019449 -410.16055 0 1597100 -410.16055 -410.16055 0.10177631 0.085966859 0.097935255 0.12142683 -410.16055 0 1597200 -410.16055 -410.16055 5.7188614e-07 -6.6487118e-05 7.0839054e-05 -2.6362775e-06 -410.16055 0 1597300 -410.16055 -410.16055 -1.6134763e-08 -1.3385009e-07 -6.6450298e-09 9.2090832e-08 -410.16055 0 1597400 -410.16055 -410.16055 6.2672216e-09 -1.453205e-08 -3.63923e-10 3.3697638e-08 -410.16055 0 1597412 -410.16055 -410.16055 -1.9741552e-08 -1.7596157e-08 -1.7107373e-08 -2.4521127e-08 -410.16055 0 Loop time of 0.82352 on 1 procs for 694 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.152666956 -410.160552746 -410.160552746 Force two-norm initial, final = 1.17399 3.34186e-11 Force max component initial, final = 1.10855 2.09772e-11 Final line search alpha, max atom move = 1 2.09772e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67543 | 0.67543 | 0.67543 | 0.0 | 82.02 Neigh | 0.050674 | 0.050674 | 0.050674 | 0.0 | 6.15 Comm | 0.025017 | 0.025017 | 0.025017 | 0.0 | 3.04 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.09 Other | | 0.07146 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 1597412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597412 -410.04891 -410.04891 420.96089 -42.664868 -44.4282 1349.9757 -410.04891 0 1597500 -410.05728 -410.05728 -3.9359731 -26.158223 -0.03241599 14.38272 -410.05728 0 1597600 -410.0573 -410.0573 1.0870596 0.57397069 0.77712985 1.9100782 -410.0573 0 1597700 -410.0573 -410.0573 0.25831626 0.49667388 0.09166002 0.18661489 -410.0573 0 1597800 -410.0573 -410.0573 -0.28382537 -0.37446143 -0.21047855 -0.26653612 -410.0573 0 1597900 -410.0573 -410.0573 0.10886617 0.19499205 0.043181505 0.088424968 -410.0573 0 1598000 -410.0573 -410.0573 0.027110529 0.054342124 0.011285879 0.015703585 -410.0573 0 1598053 -410.0573 -410.0573 -0.010793263 -0.0071338356 0.0042172794 -0.029463232 -410.0573 0 Loop time of 0.755336 on 1 procs for 641 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.048909043 -410.057297317 -410.057297317 Force two-norm initial, final = 1.22134 2.65338e-05 Force max component initial, final = 1.15552 2.52138e-05 Final line search alpha, max atom move = 1 2.52138e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63181 | 0.63181 | 0.63181 | 0.0 | 83.65 Neigh | 0.032846 | 0.032846 | 0.032846 | 0.0 | 4.35 Comm | 0.022495 | 0.022495 | 0.022495 | 0.0 | 2.98 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.09 Other | | 0.06735 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 1598053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598053 -409.94819 -409.94819 437.60156 -65.26704 4.6444482 1373.4273 -409.94819 0 1598100 -409.95609 -409.95609 38.08896 -41.231778 64.140919 91.357741 -409.95609 0 1598200 -409.95651 -409.95651 4.5166495 2.6087684 17.598478 -6.6572974 -409.95651 0 1598300 -409.95651 -409.95651 -0.064847096 -0.302865 -0.026521611 0.13484532 -409.95651 0 1598400 -409.95651 -409.95651 0.40696074 0.26623218 0.93583204 0.018818004 -409.95651 0 1598500 -409.95651 -409.95651 0.002557296 0.0026305821 0.0029595118 0.002081794 -409.95651 0 1598600 -409.95651 -409.95651 -4.0446991e-05 -5.1886792e-05 -2.0806937e-06 -6.7373488e-05 -409.95651 0 1598700 -409.95651 -409.95651 2.5205248e-07 3.9496991e-07 -5.0963562e-07 8.7082315e-07 -409.95651 0 1598800 -409.95651 -409.95651 2.671063e-07 5.4092545e-07 1.574485e-07 1.0294495e-07 -409.95651 0 1598851 -409.95651 -409.95651 -2.7797481e-09 -2.5587568e-09 -6.5772279e-09 7.9674047e-10 -409.95651 0 Loop time of 0.930569 on 1 procs for 798 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.948192067 -409.956512369 -409.956512369 Force two-norm initial, final = 1.24 8.29172e-12 Force max component initial, final = 1.176 5.63362e-12 Final line search alpha, max atom move = 1 5.63362e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77147 | 0.77147 | 0.77147 | 0.0 | 82.90 Neigh | 0.047461 | 0.047461 | 0.047461 | 0.0 | 5.10 Comm | 0.028226 | 0.028226 | 0.028226 | 0.0 | 3.03 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.09 Other | | 0.08239 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 82 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598851 -409.85557 -409.85557 431.81912 -76.532533 32.815825 1339.1741 -409.85557 0 1598900 -409.86292 -409.86292 65.371157 48.748033 75.535087 71.83035 -409.86292 0 1599000 -409.86312 -409.86312 8.6362869 -1.8594612 16.610729 11.157593 -409.86312 0 1599100 -409.86313 -409.86313 -0.51599253 3.655142 -7.1894733 1.9863537 -409.86313 0 1599200 -409.86313 -409.86313 0.05401009 -0.91955058 1.3181664 -0.23658556 -409.86313 0 1599300 -409.86313 -409.86313 -0.00032687974 0.0052531475 0.0028970304 -0.0091308171 -409.86313 0 1599400 -409.86313 -409.86313 -0.0093034815 -0.018376232 0.0023685171 -0.011902729 -409.86313 0 1599500 -409.86313 -409.86313 -0.00020517299 -5.4269097e-05 2.1204548e-05 -0.00058245441 -409.86313 0 1599600 -409.86313 -409.86313 1.2323201e-09 2.2139928e-07 -1.4141514e-07 -7.628718e-08 -409.86313 0 1599700 -409.86313 -409.86313 -6.1739274e-09 -5.6076288e-09 -4.0524896e-09 -8.8616639e-09 -409.86313 0 1599733 -409.86313 -409.86313 5.6474671e-09 5.7393309e-09 6.1772101e-09 5.0258602e-09 -409.86313 0 Loop time of 1.00317 on 1 procs for 882 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.855567793 -409.863128136 -409.863128136 Force two-norm initial, final = 1.20678 8.90142e-12 Force max component initial, final = 1.14709 5.29292e-12 Final line search alpha, max atom move = 1 5.29292e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83308 | 0.83308 | 0.83308 | 0.0 | 83.04 Neigh | 0.050612 | 0.050612 | 0.050612 | 0.0 | 5.05 Comm | 0.030099 | 0.030099 | 0.030099 | 0.0 | 3.00 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.09 Other | | 0.0883 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1599733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599733 -409.77357 -409.77357 385.83999 -105.80612 35.099954 1228.2261 -409.77357 0 1599800 -409.77967 -409.77967 -2.8364274 25.518223 -13.872591 -20.154914 -409.77967 0 1599900 -409.77975 -409.77975 3.4916667 1.7845505 7.3049794 1.3854703 -409.77975 0 1600000 -409.77975 -409.77975 1.3962484 -0.62836197 3.0458643 1.7712427 -409.77975 0 1600100 -409.77975 -409.77975 -0.048580715 -0.63749384 0.43384446 0.057907229 -409.77975 0 1600200 -409.77975 -409.77975 0.0020042897 0.0058385585 -0.013188022 0.013362333 -409.77975 0 1600300 -409.77975 -409.77975 0.0015451131 -0.0086529135 0.0063332217 0.0069550311 -409.77975 0 1600400 -409.77975 -409.77975 0.00014867018 9.5829653e-05 4.0234519e-05 0.00030994636 -409.77975 0 1600500 -409.77975 -409.77975 -5.429329e-09 1.6755198e-07 1.6888805e-07 -3.5272802e-07 -409.77975 0 1600553 -409.77975 -409.77975 1.2384173e-08 2.6159138e-08 2.4056718e-09 8.5877105e-09 -409.77975 0 Loop time of 0.9385 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 = -409.773569155 -409.779746706 -409.779746706 Force two-norm initial, final = 1.10731 4.55547e-11 Force max component initial, final = 1.05245 2.24266e-11 Final line search alpha, max atom move = 1 2.24266e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78846 | 0.78846 | 0.78846 | 0.0 | 84.01 Neigh | 0.037351 | 0.037351 | 0.037351 | 0.0 | 3.98 Comm | 0.028296 | 0.028296 | 0.028296 | 0.0 | 3.02 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.09 Other | | 0.08336 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 1600553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600553 -409.70231 -409.70231 314.37045 -142.83572 23.324483 1062.6226 -409.70231 0 1600600 -409.70678 -409.70678 106.138 107.8061 112.13141 98.476504 -409.70678 0 1600700 -409.7069 -409.7069 -0.68021252 -0.37950718 -0.84998645 -0.81114393 -409.7069 0 1600800 -409.7069 -409.7069 -0.7411391 -1.6662666 0.062528811 -0.61967952 -409.7069 0 1600900 -409.7069 -409.7069 -0.4881022 -1.0982622 -0.17509287 -0.19095152 -409.7069 0 1601000 -409.7069 -409.7069 -0.42772826 -1.0264477 0.30360819 -0.56034524 -409.7069 0 1601100 -409.7069 -409.7069 -0.27109406 -0.17342432 -0.37632153 -0.26353633 -409.7069 0 1601200 -409.7069 -409.7069 -0.35244798 -0.61425355 0.087799507 -0.5308899 -409.7069 0 1601300 -409.7069 -409.7069 0.18714919 0.19506478 0.19473504 0.17164777 -409.7069 0 1601400 -409.7069 -409.7069 -0.0056136375 -0.0081181392 0.0050236662 -0.01374644 -409.7069 0 1601500 -409.7069 -409.7069 -1.4112151e-05 -1.1224359e-05 -1.8817538e-06 -2.9230341e-05 -409.7069 0 1601600 -409.7069 -409.7069 4.0714792e-07 8.1312489e-07 5.4432817e-07 -1.360093e-07 -409.7069 0 1601671 -409.7069 -409.7069 3.9470025e-08 5.5620676e-08 6.2698081e-08 9.1319854e-11 -409.7069 0 Loop time of 1.27541 on 1 procs for 1118 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.702311362 -409.706900073 -409.706900073 Force two-norm initial, final = 0.962271 8.59436e-11 Force max component initial, final = 0.910849 5.37558e-11 Final line search alpha, max atom move = 1 5.37558e-11 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0895 | 1.0895 | 1.0895 | 0.0 | 85.42 Neigh | 0.031862 | 0.031862 | 0.031862 | 0.0 | 2.50 Comm | 0.037158 | 0.037158 | 0.037158 | 0.0 | 2.91 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.0012839 | 0.0012839 | 0.0012839 | 0.0 | 0.10 Other | | 0.1154 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601671 -409.64126 -409.64126 251.91761 -143.63526 14.928273 884.45982 -409.64126 0 1601700 -409.64427 -409.64427 -116.43858 88.965385 -196.73715 -241.54398 -409.64427 0 1601800 -409.64446 -409.64446 -1.4207006 17.113307 -11.211313 -10.164096 -409.64446 0 1601900 -409.64446 -409.64446 0.45695071 0.36308312 0.66519819 0.34257083 -409.64446 0 1602000 -409.64447 -409.64447 0.033440816 -0.015225571 0.022499657 0.093048362 -409.64447 0 1602100 -409.64447 -409.64447 -0.00023150376 0.0070672825 -0.013448863 0.0056870691 -409.64447 0 1602200 -409.64447 -409.64447 -0.0017265102 -0.0016141272 -0.0017719543 -0.0017934492 -409.64447 0 1602300 -409.64447 -409.64447 3.2384304e-06 4.3768926e-05 -1.6388666e-05 -1.7664968e-05 -409.64447 0 1602400 -409.64447 -409.64447 2.4250001e-07 2.2988198e-07 3.2405191e-07 1.7356613e-07 -409.64447 0 1602500 -409.64447 -409.64447 -2.1811418e-08 -5.1824088e-08 -9.7389438e-08 8.3779274e-08 -409.64447 0 1602560 -409.64447 -409.64447 -5.4719418e-08 -5.7922115e-08 -5.2436845e-08 -5.3799295e-08 -409.64447 0 Loop time of 0.989296 on 1 procs for 889 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.641264288 -409.644465105 -409.644465105 Force two-norm initial, final = 0.804228 8.47939e-11 Force max component initial, final = 0.758344 4.96809e-11 Final line search alpha, max atom move = 1 4.96809e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83176 | 0.83176 | 0.83176 | 0.0 | 84.08 Neigh | 0.039526 | 0.039526 | 0.039526 | 0.0 | 4.00 Comm | 0.029339 | 0.029339 | 0.029339 | 0.0 | 2.97 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.10 Other | | 0.08751 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1602560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602560 -409.59054 -409.59054 210.56042 -95.547806 15.002757 712.22632 -409.59054 0 1602600 -409.59258 -409.59258 52.673479 118.18779 -28.051646 67.88429 -409.59258 0 1602700 -409.59265 -409.59265 2.0510693 0.86850112 3.1732682 2.1114386 -409.59265 0 1602800 -409.59265 -409.59265 -0.73750775 -0.86507028 -0.285489 -1.061964 -409.59265 0 1602900 -409.59265 -409.59265 -0.2579243 -0.16737058 -0.40546616 -0.20093617 -409.59265 0 1603000 -409.59265 -409.59265 0.0030120659 -0.016027312 0.028245757 -0.0031822475 -409.59265 0 1603100 -409.59265 -409.59265 4.7055438e-05 -0.00022669976 0.00014763927 0.0002202268 -409.59265 0 1603160 -409.59265 -409.59265 2.4051687e-06 6.4975394e-06 1.1199322e-05 -1.0481355e-05 -409.59265 0 Loop time of 0.675175 on 1 procs for 600 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.590535498 -409.592646362 -409.592646362 Force two-norm initial, final = 0.64579 1.43421e-08 Force max component initial, final = 0.610809 9.60623e-09 Final line search alpha, max atom move = 1 9.60623e-09 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57767 | 0.57767 | 0.57767 | 0.0 | 85.56 Neigh | 0.016385 | 0.016385 | 0.016385 | 0.0 | 2.43 Comm | 0.019471 | 0.019471 | 0.019471 | 0.0 | 2.88 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.10 Other | | 0.06087 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1603160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603160 -409.55083 -409.55083 175.4404 -32.060073 16.565267 541.81602 -409.55083 0 1603200 -409.55203 -409.55203 23.302537 -0.79555981 27.152021 43.55115 -409.55203 0 1603300 -409.55208 -409.55208 1.8347014 0.1428887 2.1890007 3.1722149 -409.55208 0 1603400 -409.55208 -409.55208 1.3857737 2.2241403 1.7006527 0.23252798 -409.55208 0 1603500 -409.55208 -409.55208 0.16017002 0.21952901 -0.30099038 0.56197142 -409.55208 0 1603600 -409.55208 -409.55208 -0.049130149 -0.036536579 -0.047135323 -0.063718544 -409.55208 0 1603700 -409.55208 -409.55208 5.3785812e-06 9.8725518e-05 -3.4751314e-05 -4.783846e-05 -409.55208 0 1603800 -409.55208 -409.55208 3.8268307e-07 1.3786782e-06 -1.2671121e-07 -1.0391781e-07 -409.55208 0 1603900 -409.55208 -409.55208 3.0388479e-09 2.6982322e-09 7.4641318e-09 -1.0458203e-09 -409.55208 0 1603924 -409.55208 -409.55208 5.9203593e-09 -7.6239285e-10 8.1320475e-09 1.0391423e-08 -409.55208 0 Loop time of 0.876318 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 = -409.550826186 -409.552082378 -409.552082378 Force two-norm initial, final = 0.488779 1.51969e-11 Force max component initial, final = 0.464755 8.91326e-12 Final line search alpha, max atom move = 1 8.91326e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73576 | 0.73576 | 0.73576 | 0.0 | 83.96 Neigh | 0.03541 | 0.03541 | 0.03541 | 0.0 | 4.04 Comm | 0.025981 | 0.025981 | 0.025981 | 0.0 | 2.96 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.10 Other | | 0.07815 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1603924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603924 -409.52309 -409.52309 128.52682 6.593448 12.400351 366.58668 -409.52309 0 1604000 -409.52368 -409.52368 -1.588735 -1.5468158 0.81344391 -4.0328333 -409.52368 0 1604100 -409.52369 -409.52369 -0.090799983 0.0035418465 -0.83060072 0.55465893 -409.52369 0 1604200 -409.52369 -409.52369 0.056501613 0.18199971 0.060120304 -0.072615178 -409.52369 0 1604300 -409.52369 -409.52369 0.17794383 0.16496501 0.17117586 0.1976906 -409.52369 0 1604400 -409.52369 -409.52369 0.00027168978 0.00020231404 0.001570554 -0.00095779875 -409.52369 0 1604500 -409.52369 -409.52369 1.2558047e-06 -1.7562344e-06 -1.1740576e-05 1.7264224e-05 -409.52369 0 1604600 -409.52369 -409.52369 1.5435437e-07 1.4631609e-07 1.5037785e-07 1.6636917e-07 -409.52369 0 1604700 -409.52369 -409.52369 -4.3504981e-08 -2.2002861e-08 -6.1912192e-08 -4.6599889e-08 -409.52369 0 1604723 -409.52369 -409.52369 2.0106387e-08 1.2568102e-08 4.5867828e-08 1.88323e-09 -409.52369 0 Loop time of 0.906079 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 = -409.52308832 -409.523687361 -409.523687361 Force two-norm initial, final = 0.330812 4.19118e-11 Force max component initial, final = 0.3145 3.93554e-11 Final line search alpha, max atom move = 1 3.93554e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78063 | 0.78063 | 0.78063 | 0.0 | 86.16 Neigh | 0.014429 | 0.014429 | 0.014429 | 0.0 | 1.59 Comm | 0.026143 | 0.026143 | 0.026143 | 0.0 | 2.89 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.09 Other | | 0.08385 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1604723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604723 -409.5084 -409.5084 68.271486 14.787323 1.9027265 188.12441 -409.5084 0 1604800 -409.50857 -409.50857 -2.7174538 -3.5637075 2.5182125 -7.1068664 -409.50857 0 1604900 -409.50857 -409.50857 -0.58569557 -0.20153249 -0.95058735 -0.60496688 -409.50857 0 1605000 -409.50857 -409.50857 -0.054297795 -0.071790554 -0.29391195 0.20280912 -409.50857 0 1605100 -409.50857 -409.50857 -0.23393187 -0.19976001 -0.35257985 -0.14945575 -409.50857 0 1605200 -409.50857 -409.50857 0.0026219284 -0.0020630376 0.0031309093 0.0067979136 -409.50857 0 1605300 -409.50857 -409.50857 0.00011426859 7.4351776e-05 0.00013709744 0.00013135655 -409.50857 0 1605327 -409.50857 -409.50857 -4.8326909e-06 -5.9179104e-05 0.00010390021 -5.9219182e-05 -409.50857 0 Loop time of 0.692674 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.508397137 -409.508567051 -409.508567051 Force two-norm initial, final = 0.170712 1.14738e-07 Force max component initial, final = 0.161414 8.91546e-08 Final line search alpha, max atom move = 1 8.91546e-08 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59217 | 0.59217 | 0.59217 | 0.0 | 85.49 Neigh | 0.015414 | 0.015414 | 0.015414 | 0.0 | 2.23 Comm | 0.020236 | 0.020236 | 0.020236 | 0.0 | 2.92 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.09 Other | | 0.0641 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1605327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605327 -409.50757 -409.50757 4.6952265 13.41024 -11.948364 12.623803 -409.50757 0 1605400 -409.50758 -409.50758 -0.61835715 0.059244535 -2.175515 0.26119905 -409.50758 0 1605500 -409.50758 -409.50758 -0.1925837 -0.34874546 0.37414736 -0.60315301 -409.50758 0 1605600 -409.50758 -409.50758 -0.39611649 -0.62936492 -0.37754428 -0.18144028 -409.50758 0 1605700 -409.50758 -409.50758 0.16077498 -0.2464647 0.63053948 0.098250172 -409.50758 0 1605800 -409.50758 -409.50758 -0.00084733893 -0.00056360559 -0.00081551222 -0.001162899 -409.50758 0 1605900 -409.50758 -409.50758 5.6876071e-07 1.4169834e-05 -6.6527473e-06 -5.8108043e-06 -409.50758 0 1606000 -409.50758 -409.50758 4.2256681e-08 3.9153158e-07 1.0552496e-07 -3.702865e-07 -409.50758 0 1606100 -409.50758 -409.50758 4.6892093e-09 2.557995e-08 -4.3320597e-08 3.1808276e-08 -409.50758 0 1606127 -409.50758 -409.50758 -1.8587039e-08 -2.7886732e-08 -1.8647852e-08 -9.2265318e-09 -409.50758 0 Loop time of 0.896742 on 1 procs for 800 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.5075739 -409.507584009 -409.507584009 Force two-norm initial, final = 0.0231989 3.08117e-11 Force max component initial, final = 0.011507 2.39288e-11 Final line search alpha, max atom move = 1 2.39288e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78403 | 0.78403 | 0.78403 | 0.0 | 87.43 Neigh | 0.00141 | 0.00141 | 0.00141 | 0.0 | 0.16 Comm | 0.025259 | 0.025259 | 0.025259 | 0.0 | 2.82 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.10 Other | | 0.08502 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606127 -409.52056 -409.52056 -58.763593 9.0050427 -26.019162 -159.27666 -409.52056 0 1606200 -409.52068 -409.52068 2.471966 3.3589506 2.7781215 1.2788259 -409.52068 0 1606300 -409.52069 -409.52069 0.2086085 0.75534607 0.054228247 -0.18374883 -409.52069 0 1606400 -409.52069 -409.52069 0.8623813 1.3129559 0.55452206 0.71966593 -409.52069 0 1606500 -409.52069 -409.52069 -0.01202149 -0.0079258343 0.00091319946 -0.029051837 -409.52069 0 1606600 -409.52069 -409.52069 0.00086349075 0.016319193 -0.0087448438 -0.0049838769 -409.52069 0 1606700 -409.52069 -409.52069 0.0003759193 -0.012163384 0.0065084542 0.0067826877 -409.52069 0 1606800 -409.52069 -409.52069 0.00026453383 0.00017490602 0.00079293715 -0.0001742417 -409.52069 0 1606900 -409.52069 -409.52069 -3.3138166e-07 -2.7143738e-07 -4.1689372e-07 -3.0581389e-07 -409.52069 0 1606998 -409.52069 -409.52069 -6.6962527e-09 -4.7523039e-09 -1.3049837e-09 -1.403147e-08 -409.52069 0 Loop time of 0.981118 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 = -409.520557569 -409.52068555 -409.52068555 Force two-norm initial, final = 0.146229 1.3066e-11 Force max component initial, final = 0.136672 1.20401e-11 Final line search alpha, max atom move = 1 1.20401e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85114 | 0.85114 | 0.85114 | 0.0 | 86.75 Neigh | 0.0085251 | 0.0085251 | 0.0085251 | 0.0 | 0.87 Comm | 0.028726 | 0.028726 | 0.028726 | 0.0 | 2.93 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.10 Other | | 0.09162 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606998 -409.5464 -409.5464 -120.12598 7.026435 -37.242915 -330.16147 -409.5464 0 1607000 -409.54643 -409.54643 -31.799148 -60.433459 -58.440622 23.476637 -409.54643 0 1607100 -409.54691 -409.54691 7.7448445 8.6266025 7.8927826 6.7151483 -409.54691 0 1607200 -409.54691 -409.54691 -0.17870475 2.0573455 -0.11588481 -2.4775749 -409.54691 0 1607300 -409.54691 -409.54691 -0.47501582 -0.5630618 -0.74487546 -0.11711022 -409.54691 0 1607400 -409.54691 -409.54691 0.022776123 0.030739746 0.027190385 0.010398238 -409.54691 0 1607500 -409.54691 -409.54691 -1.6901713e-05 -0.00068134743 -0.00038003822 0.0010106805 -409.54691 0 1607600 -409.54691 -409.54691 -2.2864252e-08 1.7457622e-07 -3.8623665e-07 1.4306768e-07 -409.54691 0 1607700 -409.54691 -409.54691 1.9300045e-08 -1.03861e-08 3.1058955e-08 3.7227278e-08 -409.54691 0 1607721 -409.54691 -409.54691 -2.9771021e-08 -5.1290589e-08 -3.2352113e-08 -5.6703602e-09 -409.54691 0 Loop time of 0.756986 on 1 procs for 723 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.546395568 -409.546909969 -409.546909969 Force two-norm initial, final = 0.299563 5.33506e-11 Force max component initial, final = 0.283289 4.40028e-11 Final line search alpha, max atom move = 1 4.40028e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64084 | 0.64084 | 0.64084 | 0.0 | 84.66 Neigh | 0.025984 | 0.025984 | 0.025984 | 0.0 | 3.43 Comm | 0.022389 | 0.022389 | 0.022389 | 0.0 | 2.96 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.10 Other | | 0.0669 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1607721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607721 -409.58404 -409.58404 -170.69328 30.679647 -41.956763 -500.80273 -409.58404 0 1607800 -409.58518 -409.58518 21.972614 -8.3201443 31.531151 42.706836 -409.58518 0 1607900 -409.58519 -409.58519 -0.18104509 -0.092252694 -0.067272763 -0.3836098 -409.58519 0 1608000 -409.58519 -409.58519 -0.12737724 -0.25354628 -0.32674953 0.1981641 -409.58519 0 1608100 -409.58519 -409.58519 0.43558852 0.55221127 0.28862584 0.46592844 -409.58519 0 1608200 -409.58519 -409.58519 0.00010925166 0.0029985262 0.00046910148 -0.0031398727 -409.58519 0 1608300 -409.58519 -409.58519 -5.8153034e-05 -4.1661888e-05 -0.00010051485 -3.2282368e-05 -409.58519 0 1608400 -409.58519 -409.58519 6.3815152e-07 6.4590045e-07 6.9370646e-07 5.7484765e-07 -409.58519 0 1608500 -409.58519 -409.58519 -3.5003583e-08 4.0910438e-08 6.0585629e-08 -2.0650682e-07 -409.58519 0 1608600 -409.58519 -409.58519 2.7126203e-08 2.3335619e-08 2.685725e-08 3.1185741e-08 -409.58519 0 1608607 -409.58519 -409.58519 -2.9414683e-08 -1.3629567e-08 -2.2824375e-08 -5.1790106e-08 -409.58519 0 Loop time of 0.959273 on 1 procs for 886 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.584039199 -409.585186692 -409.585186692 Force two-norm initial, final = 0.452546 5.47388e-11 Force max component initial, final = 0.429654 4.44331e-11 Final line search alpha, max atom move = 1 4.44331e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82564 | 0.82564 | 0.82564 | 0.0 | 86.07 Neigh | 0.016267 | 0.016267 | 0.016267 | 0.0 | 1.70 Comm | 0.027838 | 0.027838 | 0.027838 | 0.0 | 2.90 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.02 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.10 Other | | 0.08837 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1608607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608607 -409.63294 -409.63294 -211.0207 79.887558 -39.031822 -673.91783 -409.63294 0 1608700 -409.63496 -409.63496 0.91574088 0.61435339 7.3312116 -5.1983423 -409.63496 0 1608800 -409.63497 -409.63497 1.3729336 3.868331 -0.50029906 0.75076888 -409.63497 0 1608900 -409.63497 -409.63497 0.74855171 0.18161656 0.55646864 1.5075699 -409.63497 0 1609000 -409.63497 -409.63497 -0.00056291804 0.015033666 -0.0043514982 -0.012370922 -409.63497 0 1609100 -409.63497 -409.63497 7.5117592e-05 2.4598831e-05 -8.0182411e-05 0.00028093636 -409.63497 0 1609200 -409.63497 -409.63497 -2.5589525e-07 1.1975471e-05 2.5592191e-05 -3.8335349e-05 -409.63497 0 1609300 -409.63497 -409.63497 2.0321431e-08 -4.5480091e-06 -3.9347563e-06 8.5437297e-06 -409.63497 0 1609393 -409.63497 -409.63497 -3.9230809e-08 -9.1418475e-08 -3.7700835e-08 1.1426883e-08 -409.63497 0 Loop time of 0.942551 on 1 procs for 786 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.632944906 -409.634967562 -409.634967562 Force two-norm initial, final = 0.608939 8.83191e-11 Force max component initial, final = 0.578077 7.83937e-11 Final line search alpha, max atom move = 1 7.83937e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79595 | 0.79595 | 0.79595 | 0.0 | 84.45 Neigh | 0.029747 | 0.029747 | 0.029747 | 0.0 | 3.16 Comm | 0.028295 | 0.028295 | 0.028295 | 0.0 | 3.00 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.10 Other | | 0.08745 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609393 -409.69311 -409.69311 -253.71492 121.35586 -33.683252 -848.81735 -409.69311 0 1609400 -409.69534 -409.69534 -25.110073 -51.001586 -38.228042 13.89941 -409.69534 0 1609500 -409.69623 -409.69623 -5.9692886 5.8267145 -18.712595 -5.0219855 -409.69623 0 1609600 -409.69627 -409.69627 2.5501541 -2.8946266 7.3260092 3.2190796 -409.69627 0 1609700 -409.69627 -409.69627 0.68639716 0.34520324 -0.032024825 1.7460131 -409.69627 0 1609800 -409.69627 -409.69627 0.55494118 0.54578343 0.43003966 0.68900045 -409.69627 0 1609900 -409.69627 -409.69627 0.068363227 0.056834232 0.072477863 0.075777584 -409.69627 0 1610000 -409.69627 -409.69627 0.024420384 -0.067497364 0.11743052 0.023327993 -409.69627 0 1610100 -409.69627 -409.69627 -0.00021241751 -0.0011924252 0.00068373094 -0.00012855828 -409.69627 0 1610200 -409.69627 -409.69627 -3.859451e-06 4.5505152e-05 -4.4094438e-05 -1.2989067e-05 -409.69627 0 1610300 -409.69627 -409.69627 -7.9538309e-09 -8.9935876e-09 -1.3222156e-08 -1.6457497e-09 -409.69627 0 1610362 -409.69627 -409.69627 -2.2018514e-10 9.3352381e-10 -1.16336e-09 -4.3071925e-10 -409.69627 0 Loop time of 1.09544 on 1 procs for 969 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.693112511 -409.69627457 -409.69627457 Force two-norm initial, final = 0.766833 3.11643e-12 Force max component initial, final = 0.727949 9.97481e-13 Final line search alpha, max atom move = 1 9.97481e-13 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89686 | 0.89686 | 0.89686 | 0.0 | 81.87 Neigh | 0.067587 | 0.067587 | 0.067587 | 0.0 | 6.17 Comm | 0.033974 | 0.033974 | 0.033974 | 0.0 | 3.10 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.09 Other | | 0.09579 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 126 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610362 -409.765 -409.765 -308.82098 123.07012 -33.943401 -1015.5897 -409.765 0 1610400 -409.76933 -409.76933 -34.472254 -25.615301 -10.495909 -67.305552 -409.76933 0 1610500 -409.76955 -409.76955 -2.0341862 -6.2687816 0.2830083 -0.11678542 -409.76955 0 1610600 -409.76955 -409.76955 2.6074278 2.1110855 4.1653118 1.5458861 -409.76955 0 1610700 -409.76955 -409.76955 -0.010502603 -0.032317852 -0.022067852 0.022877894 -409.76955 0 1610800 -409.76955 -409.76955 -0.00044157552 -0.00058715128 -0.00088551408 0.0001479388 -409.76955 0 1610817 -409.76955 -409.76955 1.2291438e-05 0.00019290038 7.0239354e-05 -0.00022626542 -409.76955 0 Loop time of 0.563334 on 1 procs for 455 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.765002253 -409.769550276 -409.769550276 Force two-norm initial, final = 0.914216 2.90079e-07 Force max component initial, final = 0.870749 1.94021e-07 Final line search alpha, max atom move = 1 1.94021e-07 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43313 | 0.43313 | 0.43313 | 0.0 | 76.89 Neigh | 0.064024 | 0.064024 | 0.064024 | 0.0 | 11.37 Comm | 0.018443 | 0.018443 | 0.018443 | 0.0 | 3.27 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.09 Other | | 0.04715 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1610817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610817 -409.84924 -409.84924 -369.78354 88.320051 -39.824507 -1157.8461 -409.84924 0 1610900 -409.85524 -409.85524 11.968908 -1.7614149 14.010766 23.657372 -409.85524 0 1611000 -409.85528 -409.85528 2.0964892 8.5124666 -3.4344106 1.2114116 -409.85528 0 1611100 -409.85528 -409.85528 -0.16061386 -1.631623 -0.92066058 2.070442 -409.85528 0 1611200 -409.85528 -409.85528 -0.099875616 -0.067071653 0.054337036 -0.28689223 -409.85528 0 1611300 -409.85528 -409.85528 -0.0010189181 0.00095974102 -0.018812546 0.01479605 -409.85528 0 1611347 -409.85528 -409.85528 0.0016248641 0.010209481 0.0015233566 -0.0068582452 -409.85528 0 Loop time of 0.603039 on 1 procs for 530 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.849237931 -409.855278854 -409.855278854 Force two-norm initial, final = 1.03879 1.11321e-05 Force max component initial, final = 0.992408 8.74606e-06 Final line search alpha, max atom move = 1 8.74606e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49266 | 0.49266 | 0.49266 | 0.0 | 81.70 Neigh | 0.038099 | 0.038099 | 0.038099 | 0.0 | 6.32 Comm | 0.018645 | 0.018645 | 0.018645 | 0.0 | 3.09 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.09 Other | | 0.05302 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 70 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611347 -409.94579 -409.94579 -414.66677 51.985552 -38.540933 -1257.4449 -409.94579 0 1611400 -409.95288 -409.95288 4.7904344 41.839506 -13.718409 -13.749794 -409.95288 0 1611500 -409.95313 -409.95313 -2.2283222 -8.9556173 11.870561 -9.5999105 -409.95313 0 1611600 -409.95314 -409.95314 0.15013859 0.30193224 0.20838947 -0.059905936 -409.95314 0 1611700 -409.95314 -409.95314 0.0027837946 0.15637686 -0.14691608 -0.0011093891 -409.95314 0 1611800 -409.95314 -409.95314 0.0045220909 0.0017385626 0.0077475062 0.004080204 -409.95314 0 1611900 -409.95314 -409.95314 -2.0027173e-06 1.7602492e-07 -2.8813957e-07 -5.8960373e-06 -409.95314 0 1612000 -409.95314 -409.95314 -2.1303923e-08 6.2196018e-08 -1.3908847e-07 1.2980685e-08 -409.95314 0 1612074 -409.95314 -409.95314 2.4677724e-08 6.0162767e-08 -7.9563362e-10 1.4666038e-08 -409.95314 0 Loop time of 0.816997 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 = -409.945791162 -409.953139381 -409.953139381 Force two-norm initial, final = 1.12772 5.46155e-11 Force max component initial, final = 1.07738 5.15182e-11 Final line search alpha, max atom move = 1 5.15182e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67175 | 0.67175 | 0.67175 | 0.0 | 82.22 Neigh | 0.047274 | 0.047274 | 0.047274 | 0.0 | 5.79 Comm | 0.025076 | 0.025076 | 0.025076 | 0.0 | 3.07 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.09 Other | | 0.072 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 1612074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612074 -410.05275 -410.05275 -427.10325 33.601979 -15.642858 -1299.2689 -410.05275 0 1612100 -410.06042 -410.06042 -217.49031 -28.541411 -359.63401 -264.29551 -410.06042 0 1612200 -410.06086 -410.06086 3.2283038 7.4147314 -4.7679584 7.0381385 -410.06086 0 1612300 -410.06088 -410.06088 7.6935978 6.5585815 9.0927548 7.4294572 -410.06088 0 1612400 -410.06088 -410.06088 -0.024636134 0.27579571 0.097670697 -0.44737481 -410.06088 0 1612500 -410.06088 -410.06088 0.00039707409 0.0013555822 0.0012323036 -0.0013966635 -410.06088 0 1612600 -410.06088 -410.06088 -1.8287283e-05 -4.2591803e-05 1.0198689e-05 -2.2468736e-05 -410.06088 0 1612700 -410.06088 -410.06088 7.898913e-07 1.5009426e-06 -4.4324824e-08 9.1305613e-07 -410.06088 0 1612749 -410.06088 -410.06088 -3.4514059e-08 -9.0434958e-08 2.9598671e-08 -4.2705891e-08 -410.06088 0 Loop time of 0.795282 on 1 procs for 675 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.052746821 -410.06088236 -410.06088236 Force two-norm initial, final = 1.16685 8.97001e-11 Force max component initial, final = 1.11278 7.74093e-11 Final line search alpha, max atom move = 1 7.74093e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64201 | 0.64201 | 0.64201 | 0.0 | 80.73 Neigh | 0.057698 | 0.057698 | 0.057698 | 0.0 | 7.25 Comm | 0.025053 | 0.025053 | 0.025053 | 0.0 | 3.15 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.09 Other | | 0.06969 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 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 : 1612749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612749 -410.16558 -410.16558 -406.90784 22.87381 30.755815 -1274.3532 -410.16558 0 1612800 -410.1734 -410.1734 81.612004 -10.843363 96.78752 158.89186 -410.1734 0 1612900 -410.17374 -410.17374 -1.391532 -1.2532648 -2.0247859 -0.89654544 -410.17374 0 1613000 -410.17375 -410.17375 -0.62216487 -0.36521146 -0.82998679 -0.67129636 -410.17375 0 1613100 -410.17375 -410.17375 0.033682852 0.028960933 0.045344034 0.026743589 -410.17375 0 1613200 -410.17375 -410.17375 3.6460034e-05 5.8717909e-05 4.3791188e-05 6.8710057e-06 -410.17375 0 1613213 -410.17375 -410.17375 -0.00025329051 -0.00026717751 -0.00029191864 -0.00020077539 -410.17375 0 Loop time of 0.520982 on 1 procs for 464 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.165577993 -410.173749148 -410.173749148 Force two-norm initial, final = 1.14772 3.80511e-07 Force max component initial, final = 1.09102 2.49829e-07 Final line search alpha, max atom move = 1 2.49829e-07 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41094 | 0.41094 | 0.41094 | 0.0 | 78.88 Neigh | 0.049191 | 0.049191 | 0.049191 | 0.0 | 9.44 Comm | 0.016827 | 0.016827 | 0.016827 | 0.0 | 3.23 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.09 Other | | 0.04345 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1613213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613213 -410.27744 -410.27744 -363.16506 -1.4090524 92.204933 -1180.2911 -410.27744 0 1613300 -410.28468 -410.28468 57.129084 57.988963 34.002572 79.395719 -410.28468 0 1613400 -410.28482 -410.28482 -3.109304 -6.2629375 -1.0201302 -2.0448444 -410.28482 0 1613500 -410.28482 -410.28482 0.91220615 1.8993205 -0.38855361 1.2258515 -410.28482 0 1613600 -410.28482 -410.28482 -1.1663574 0.41698952 -3.0832071 -0.83285475 -410.28482 0 1613700 -410.28482 -410.28482 -0.1499372 -0.14056933 0.15371195 -0.46295423 -410.28482 0 1613800 -410.28482 -410.28482 -0.11474417 -0.79942239 0.40474939 0.050440501 -410.28482 0 1613900 -410.28482 -410.28482 -0.068558907 -0.027237912 -0.13124058 -0.047198225 -410.28482 0 1614000 -410.28482 -410.28482 -0.00051189064 -0.0010601762 -0.0017242087 0.0012487129 -410.28482 0 1614100 -410.28482 -410.28482 -3.1108358e-05 -2.4547664e-05 2.8689185e-05 -9.7466594e-05 -410.28482 0 1614200 -410.28482 -410.28482 2.1579301e-08 -1.5213486e-07 1.8324596e-07 3.3626804e-08 -410.28482 0 1614225 -410.28482 -410.28482 -3.5857055e-08 2.1395189e-07 7.3372689e-08 -3.9489575e-07 -410.28482 0 Loop time of 1.13762 on 1 procs for 1012 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.277444764 -410.284823876 -410.284823876 Force two-norm initial, final = 1.06907 3.90783e-10 Force max component initial, final = 1.01013 3.38049e-10 Final line search alpha, max atom move = 1 3.38049e-10 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9437 | 0.9437 | 0.9437 | 0.0 | 82.95 Neigh | 0.055806 | 0.055806 | 0.055806 | 0.0 | 4.91 Comm | 0.034716 | 0.034716 | 0.034716 | 0.0 | 3.05 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.0011156 | 0.0011156 | 0.0011156 | 0.0 | 0.10 Other | | 0.1021 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 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 : 1614225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614225 -410.38015 -410.38015 -304.17253 -49.946846 159.16148 -1021.7322 -410.38015 0 1614300 -410.38596 -410.38596 -12.915953 -57.792895 50.956316 -31.91128 -410.38596 0 1614400 -410.38601 -410.38601 -1.3068163 -0.55984287 -2.7092471 -0.6513589 -410.38601 0 1614500 -410.38601 -410.38601 0.84758034 0.28848043 1.1328971 1.1213635 -410.38601 0 1614600 -410.38601 -410.38601 0.066392586 0.027064511 0.36640945 -0.1942962 -410.38601 0 1614673 -410.38601 -410.38601 -0.0010609559 -0.0011726814 0.005350551 -0.0073607373 -410.38601 0 Loop time of 0.514588 on 1 procs for 448 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.380154342 -410.386010587 -410.386010587 Force two-norm initial, final = 0.937322 1.30466e-05 Force max component initial, final = 0.874169 6.29927e-06 Final line search alpha, max atom move = 1 6.29927e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41558 | 0.41558 | 0.41558 | 0.0 | 80.76 Neigh | 0.037727 | 0.037727 | 0.037727 | 0.0 | 7.33 Comm | 0.016147 | 0.016147 | 0.016147 | 0.0 | 3.14 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.01 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.10 Other | | 0.04455 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19746 ave 19746 max 19746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19746 Ave neighs/atom = 170.224 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 : 1614673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614673 -410.46548 -410.46548 -235.07283 -120.2685 223.77325 -808.72323 -410.46548 0 1614700 -410.46914 -410.46914 -34.798016 -24.660412 -44.736116 -34.997521 -410.46914 0 1614800 -410.46937 -410.46937 0.64592692 0.77548783 0.62906123 0.53323169 -410.46937 0 1614900 -410.46938 -410.46938 0.050939557 -0.016636564 0.04256148 0.12689375 -410.46938 0 1615000 -410.46938 -410.46938 0.029298502 0.041275542 0.041048164 0.0055718003 -410.46938 0 1615100 -410.46938 -410.46938 -0.0014269426 -0.0013831898 -0.00147623 -0.0014214079 -410.46938 0 1615200 -410.46938 -410.46938 -1.0463488e-06 -1.0236555e-06 -1.0730697e-06 -1.0423213e-06 -410.46938 0 1615238 -410.46938 -410.46938 -8.4771451e-08 4.6582169e-07 1.4630535e-07 -8.6644139e-07 -410.46938 0 Loop time of 0.659853 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 = -410.465480159 -410.469376172 -410.469376172 Force two-norm initial, final = 0.767515 8.85798e-10 Force max component initial, final = 0.691757 7.41297e-10 Final line search alpha, max atom move = 1 7.41297e-10 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54764 | 0.54764 | 0.54764 | 0.0 | 82.99 Neigh | 0.030786 | 0.030786 | 0.030786 | 0.0 | 4.67 Comm | 0.020019 | 0.020019 | 0.020019 | 0.0 | 3.03 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.10 Other | | 0.06065 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19762 ave 19762 max 19762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19762 Ave neighs/atom = 170.362 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 : 1615238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615238 -410.52674 -410.52674 -159.50933 -201.71853 280.05799 -556.86745 -410.52674 0 1615300 -410.52868 -410.52868 -6.8731283 8.0584982 -59.573248 30.895365 -410.52868 0 1615400 -410.52872 -410.52872 -0.045930256 -1.5425928 2.2979587 -0.89315665 -410.52872 0 1615500 -410.52872 -410.52872 0.05063748 -0.21044398 0.17511762 0.1872388 -410.52872 0 1615600 -410.52872 -410.52872 0.15700527 0.27312618 0.05018516 0.14770446 -410.52872 0 1615700 -410.52872 -410.52872 0.00044933515 0.011041803 -0.011076304 0.0013825067 -410.52872 0 1615800 -410.52872 -410.52872 -0.00016262859 -0.00097631392 0.0005450731 -5.6644939e-05 -410.52872 0 1615900 -410.52872 -410.52872 -2.755164e-05 -2.3181486e-05 -3.0986504e-05 -2.8486929e-05 -410.52872 0 1616000 -410.52872 -410.52872 1.7598926e-07 1.2426983e-07 2.3705216e-07 1.6664579e-07 -410.52872 0 1616038 -410.52872 -410.52872 2.2484696e-10 -8.3611843e-10 1.5672342e-09 -5.6574867e-11 -410.52872 0 Loop time of 0.824102 on 1 procs for 800 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.526738049 -410.528722364 -410.528722364 Force two-norm initial, final = 0.588442 3.87647e-12 Force max component initial, final = 0.476242 1.33982e-12 Final line search alpha, max atom move = 1 1.33982e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7061 | 0.7061 | 0.7061 | 0.0 | 85.68 Neigh | 0.017926 | 0.017926 | 0.017926 | 0.0 | 2.18 Comm | 0.024203 | 0.024203 | 0.024203 | 0.0 | 2.94 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.09 Other | | 0.07493 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 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 : 1616038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616038 -410.56043 -410.56043 -82.195557 -279.83132 324.42026 -291.1756 -410.56043 0 1616100 -410.56106 -410.56106 -2.9665903 1.6518505 -15.939779 5.3881578 -410.56106 0 1616200 -410.56108 -410.56108 -1.0681226 -0.067437987 -1.104057 -2.0328729 -410.56108 0 1616300 -410.56108 -410.56108 -1.16045 0.26247508 -2.625857 -1.117968 -410.56108 0 1616400 -410.56108 -410.56108 0.065671429 -0.10074303 0.82415203 -0.52639472 -410.56108 0 1616500 -410.56108 -410.56108 0.026242987 0.09933524 0.04901428 -0.069620559 -410.56108 0 1616600 -410.56108 -410.56108 9.0445142e-05 0.0001182323 7.1536236e-05 8.1566889e-05 -410.56108 0 1616700 -410.56108 -410.56108 7.1221302e-06 -3.4082653e-05 6.8285273e-06 4.8620517e-05 -410.56108 0 1616800 -410.56108 -410.56108 -8.2110561e-07 -6.7279328e-07 -1.0260378e-06 -7.6448572e-07 -410.56108 0 1616827 -410.56108 -410.56108 -1.4115637e-08 -1.2977332e-08 -1.014574e-08 -1.922384e-08 -410.56108 0 Loop time of 0.811107 on 1 procs for 789 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.560434042 -410.561078008 -410.561078008 Force two-norm initial, final = 0.453991 3.29862e-11 Force max component initial, final = 0.277416 1.64401e-11 Final line search alpha, max atom move = 1 1.64401e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6959 | 0.6959 | 0.6959 | 0.0 | 85.80 Neigh | 0.016826 | 0.016826 | 0.016826 | 0.0 | 2.07 Comm | 0.023773 | 0.023773 | 0.023773 | 0.0 | 2.93 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.09 Other | | 0.07369 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 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 : 1616827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616827 -410.5673 -410.5673 -12.188843 -342.67929 352.82758 -46.714825 -410.5673 0 1616900 -410.56743 -410.56743 -2.1139104 -1.1402185 -2.3082059 -2.8933068 -410.56743 0 1617000 -410.56743 -410.56743 -0.050406518 0.71082987 -0.49636637 -0.36568305 -410.56743 0 1617100 -410.56743 -410.56743 -8.2067407e-05 -0.00030310704 -0.0014457598 0.0015026646 -410.56743 0 1617200 -410.56743 -410.56743 -9.7472436e-05 -9.9671588e-05 -9.9451505e-05 -9.3294216e-05 -410.56743 0 1617300 -410.56743 -410.56743 4.5362667e-08 5.8927483e-08 3.3009528e-08 4.4150989e-08 -410.56743 0 1617317 -410.56743 -410.56743 2.7207324e-08 2.5079636e-08 3.1718068e-08 2.4824268e-08 -410.56743 0 Loop time of 0.523155 on 1 procs for 490 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.567301379 -410.567427273 -410.567427273 Force two-norm initial, final = 0.423299 4.48212e-11 Force max component initial, final = 0.30169 2.71125e-11 Final line search alpha, max atom move = 1 2.71125e-11 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45094 | 0.45094 | 0.45094 | 0.0 | 86.20 Neigh | 0.0074754 | 0.0074754 | 0.0074754 | 0.0 | 1.43 Comm | 0.015487 | 0.015487 | 0.015487 | 0.0 | 2.96 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.10 Other | | 0.04862 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1617317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617317 -410.55188 -410.55188 41.123255 -382.68752 361.34636 144.71093 -410.55188 0 1617400 -410.55212 -410.55212 2.6113538 2.3477681 2.1451055 3.3411878 -410.55212 0 1617500 -410.55212 -410.55212 0.037120585 -0.021010905 0.10801744 0.024355217 -410.55212 0 1617600 -410.55212 -410.55212 0.025997335 0.057974872 0.049542927 -0.029525795 -410.55212 0 1617700 -410.55212 -410.55212 -4.7537711e-06 -0.00042721054 -8.787727e-05 0.0005008265 -410.55212 0 1617800 -410.55212 -410.55212 -1.1497281e-06 1.1106825e-06 -1.1955418e-05 7.3955515e-06 -410.55212 0 1617900 -410.55212 -410.55212 -1.4666163e-06 -3.9195493e-06 1.7971486e-06 -2.2774481e-06 -410.55212 0 1617908 -410.55212 -410.55212 9.5331378e-07 -2.9234384e-06 2.5132397e-06 3.2701401e-06 -410.55212 0 Loop time of 0.661697 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 = -410.551884113 -410.55212282 -410.55212282 Force two-norm initial, final = 0.469421 4.87373e-09 Force max component initial, final = 0.327219 2.79602e-09 Final line search alpha, max atom move = 1 2.79602e-09 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56765 | 0.56765 | 0.56765 | 0.0 | 85.79 Neigh | 0.011817 | 0.011817 | 0.011817 | 0.0 | 1.79 Comm | 0.019164 | 0.019164 | 0.019164 | 0.0 | 2.90 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.10 Other | | 0.06227 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617908 -410.56566 -410.56566 -36.804086 -3.6767008 22.241485 -128.97704 -410.56566 0 1618000 -410.56576 -410.56576 -0.99082764 0.083286723 -1.7514431 -1.3043265 -410.56576 0 1618100 -410.56576 -410.56576 -0.78241117 -1.582292 0.41261096 -1.1775524 -410.56576 0 1618200 -410.56577 -410.56577 -0.67172387 -1.2221915 -1.2761484 0.48316831 -410.56577 0 1618300 -410.56577 -410.56577 0.062582107 0.15332794 0.01515871 0.019259673 -410.56577 0 1618400 -410.56577 -410.56577 9.6114581e-08 -0.00038845225 9.1276266e-05 0.00029746432 -410.56577 0 1618500 -410.56577 -410.56577 -2.5568001e-05 -2.4658978e-05 -3.4303251e-05 -1.7741774e-05 -410.56577 0 1618600 -410.56577 -410.56577 -1.6776203e-08 -7.7511338e-08 -1.4705917e-08 4.1888648e-08 -410.56577 0 1618602 -410.56577 -410.56577 -1.4228158e-09 -4.2465487e-09 7.254023e-09 -7.2759217e-09 -410.56577 0 Loop time of 0.767839 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 = -410.565659608 -410.565765232 -410.565765232 Force two-norm initial, final = 0.119659 1.26808e-11 Force max component initial, final = 0.110286 6.22175e-12 Final line search alpha, max atom move = 1 6.22175e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6635 | 0.6635 | 0.6635 | 0.0 | 86.41 Neigh | 0.0091312 | 0.0091312 | 0.0091312 | 0.0 | 1.19 Comm | 0.022134 | 0.022134 | 0.022134 | 0.0 | 2.88 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.10 Other | | 0.07221 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618602 -410.53638 -410.53638 67.203109 -398.60883 356.07192 244.14624 -410.53638 0 1618700 -410.53688 -410.53688 8.3028441 9.9474237 5.8309268 9.1301818 -410.53688 0 1618800 -410.53688 -410.53688 -0.10071964 -0.1248652 -0.18908506 0.011791349 -410.53688 0 1618900 -410.53688 -410.53688 -0.059541983 -0.057730523 -0.060830663 -0.060064762 -410.53688 0 1618922 -410.53688 -410.53688 -0.037240121 -0.045775623 -0.15004054 0.084095798 -410.53688 0 Loop time of 0.363401 on 1 procs for 320 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.536377589 -410.53688084 -410.53688084 Force two-norm initial, final = 0.509865 0.000158464 Force max component initial, final = 0.340833 0.000128265 Final line search alpha, max atom move = 1 0.000128265 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30902 | 0.30902 | 0.30902 | 0.0 | 85.04 Neigh | 0.0098286 | 0.0098286 | 0.0098286 | 0.0 | 2.70 Comm | 0.01072 | 0.01072 | 0.01072 | 0.0 | 2.95 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.10 Other | | 0.03341 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 1618922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618922 -410.49812 -410.49812 91.899829 -370.42529 325.24623 320.87855 -410.49812 0 1619000 -410.49887 -410.49887 -13.870512 -7.9003044 -15.987659 -17.723573 -410.49887 0 1619100 -410.49887 -410.49887 0.12227054 0.080920604 0.078067246 0.20782376 -410.49887 0 1619200 -410.49887 -410.49887 -0.0031616048 -0.03549052 0.075591654 -0.049585949 -410.49887 0 1619300 -410.49887 -410.49887 0.0055040383 0.0029230877 -0.0022898801 0.015878907 -410.49887 0 1619400 -410.49887 -410.49887 5.3227325e-07 7.3080979e-07 3.9422851e-07 4.7178146e-07 -410.49887 0 1619440 -410.49887 -410.49887 4.2618614e-08 4.1301691e-08 1.7980118e-08 6.8574034e-08 -410.49887 0 Loop time of 0.58178 on 1 procs for 518 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.498116566 -410.498870173 -410.498870173 Force two-norm initial, final = 0.515317 8.03932e-11 Force max component initial, final = 0.31675 5.86319e-11 Final line search alpha, max atom move = 1 5.86319e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49222 | 0.49222 | 0.49222 | 0.0 | 84.61 Neigh | 0.01861 | 0.01861 | 0.01861 | 0.0 | 3.20 Comm | 0.017437 | 0.017437 | 0.017437 | 0.0 | 3.00 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.09 Other | | 0.05286 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19754 ave 19754 max 19754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19754 Ave neighs/atom = 170.293 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619440 -410.4572 -410.4572 118.03031 -284.95358 281.56074 357.48377 -410.4572 0 1619500 -410.45803 -410.45803 -1.1166362 -0.53767208 -3.5124242 0.70018765 -410.45803 0 1619600 -410.45804 -410.45804 -0.012829077 1.5589154 -0.50073325 -1.0966694 -410.45804 0 1619700 -410.45804 -410.45804 0.25802302 0.80944742 0.13604605 -0.17142442 -410.45804 0 1619800 -410.45804 -410.45804 -0.044024625 -0.027563991 -0.021771123 -0.08273876 -410.45804 0 1619900 -410.45804 -410.45804 -0.011912822 -0.013887256 -0.011477307 -0.010373904 -410.45804 0 1620000 -410.45804 -410.45804 -2.7742348e-06 1.1257959e-05 -1.9717663e-05 1.3699998e-07 -410.45804 0 1620100 -410.45804 -410.45804 -3.0307436e-08 -2.5695876e-07 -1.3646907e-07 3.0250552e-07 -410.45804 0 1620200 -410.45804 -410.45804 2.0575312e-09 -2.3130811e-09 4.6801982e-10 8.0176548e-09 -410.45804 0 1620263 -410.45804 -410.45804 6.7963631e-09 -1.6760309e-08 8.9672887e-09 2.8182109e-08 -410.45804 0 Loop time of 0.906798 on 1 procs for 823 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.457199446 -410.458036298 -410.458036298 Force two-norm initial, final = 0.474679 2.94619e-11 Force max component initial, final = 0.305703 2.4098e-11 Final line search alpha, max atom move = 1 2.4098e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77756 | 0.77756 | 0.77756 | 0.0 | 85.75 Neigh | 0.018389 | 0.018389 | 0.018389 | 0.0 | 2.03 Comm | 0.026568 | 0.026568 | 0.026568 | 0.0 | 2.93 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.10 Other | | 0.08326 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19758 ave 19758 max 19758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19758 Ave neighs/atom = 170.328 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620263 -410.41872 -410.41872 148.37321 -146.66923 229.89693 361.89191 -410.41872 0 1620300 -410.41946 -410.41946 4.095569 0.82774663 9.0627209 2.3962394 -410.41946 0 1620400 -410.41948 -410.41948 -2.1742971 -3.4560895 -1.5112148 -1.5555869 -410.41948 0 1620500 -410.41948 -410.41948 -0.10800055 -0.15610656 -0.18086257 0.012967469 -410.41948 0 1620600 -410.41948 -410.41948 -0.023306648 -0.25610465 0.34249203 -0.15630732 -410.41948 0 1620700 -410.41948 -410.41948 0.00094200359 0.0012171128 -0.0018333093 0.0034422073 -410.41948 0 1620703 -410.41948 -410.41948 -0.00020481141 -0.034536017 0.015212464 0.018709118 -410.41948 0 Loop time of 0.531479 on 1 procs for 440 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.418717068 -410.419480443 -410.419480443 Force two-norm initial, final = 0.404292 3.63026e-05 Force max component initial, final = 0.3095 2.95433e-05 Final line search alpha, max atom move = 1 2.95433e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44032 | 0.44032 | 0.44032 | 0.0 | 82.85 Neigh | 0.026371 | 0.026371 | 0.026371 | 0.0 | 4.96 Comm | 0.016132 | 0.016132 | 0.016132 | 0.0 | 3.04 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.09 Other | | 0.04808 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19738 ave 19738 max 19738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19738 Ave neighs/atom = 170.155 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620703 -410.38644 -410.38644 166.60357 -4.3829686 172.49518 331.69851 -410.38644 0 1620800 -410.38701 -410.38701 -5.3437258 1.3192677 -15.030622 -2.3198231 -410.38701 0 1620900 -410.38702 -410.38702 -0.043182008 0.041514875 -0.096257369 -0.074803529 -410.38702 0 1621000 -410.38702 -410.38702 -0.0068197791 0.043732341 -0.053736683 -0.010454995 -410.38702 0 1621100 -410.38702 -410.38702 -4.4702762e-05 -0.00030039736 0.00044719758 -0.00028090851 -410.38702 0 1621140 -410.38702 -410.38702 3.3830242e-07 -8.6044204e-07 -2.182398e-07 2.0935891e-06 -410.38702 0 Loop time of 0.534044 on 1 procs for 437 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.386442457 -410.387015102 -410.387015102 Force two-norm initial, final = 0.334526 4.61704e-09 Force max component initial, final = 0.283709 1.79067e-09 Final line search alpha, max atom move = 0.5 8.95335e-10 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45276 | 0.45276 | 0.45276 | 0.0 | 84.78 Neigh | 0.015132 | 0.015132 | 0.015132 | 0.0 | 2.83 Comm | 0.015778 | 0.015778 | 0.015778 | 0.0 | 2.95 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.10 Other | | 0.04974 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1621140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621140 -410.36328 -410.36328 148.63029 77.135097 108.5013 260.25449 -410.36328 0 1621200 -410.36359 -410.36359 3.9877157 4.9453056 2.6779561 4.3398854 -410.36359 0 1621300 -410.36359 -410.36359 0.54594319 0.23247905 2.1286666 -0.72331611 -410.36359 0 1621400 -410.36359 -410.36359 0.13191141 0.2313696 -0.12373993 0.28810457 -410.36359 0 1621500 -410.36359 -410.36359 -0.00028915321 -0.00061815229 0.00016294581 -0.00041225315 -410.36359 0 1621600 -410.36359 -410.36359 2.7331492e-05 4.7035795e-05 4.4726716e-05 -9.7680355e-06 -410.36359 0 1621700 -410.36359 -410.36359 5.6649836e-08 7.0259226e-08 2.0393955e-07 -1.0424927e-07 -410.36359 0 1621711 -410.36359 -410.36359 -7.7538182e-08 -8.7154309e-08 -4.5716517e-08 -9.9743721e-08 -410.36359 0 Loop time of 0.620361 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 = -410.3632794 -410.363591822 -410.363591822 Force two-norm initial, final = 0.259609 1.22821e-10 Force max component initial, final = 0.222629 8.53246e-11 Final line search alpha, max atom move = 1 8.53246e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52859 | 0.52859 | 0.52859 | 0.0 | 85.21 Neigh | 0.016598 | 0.016598 | 0.016598 | 0.0 | 2.68 Comm | 0.018205 | 0.018205 | 0.018205 | 0.0 | 2.93 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.09 Other | | 0.05627 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1621711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621711 -410.35141 -410.35141 84.738133 67.285986 37.461891 149.46652 -410.35141 0 1621800 -410.35149 -410.35149 0.81415971 0.61771302 0.023929074 1.800837 -410.35149 0 1621900 -410.35149 -410.35149 0.62742146 0.38897794 0.26917614 1.2241103 -410.35149 0 1622000 -410.35149 -410.35149 0.043379455 0.080731937 0.070139956 -0.020733527 -410.35149 0 1622100 -410.35149 -410.35149 0.021570035 -0.051748576 0.22828501 -0.11182633 -410.35149 0 1622200 -410.35149 -410.35149 5.8226768e-05 4.0281226e-06 9.7990787e-05 7.2661393e-05 -410.35149 0 1622300 -410.35149 -410.35149 8.8639398e-06 8.1628121e-06 3.4541304e-06 1.4974877e-05 -410.35149 0 1622354 -410.35149 -410.35149 9.5525848e-08 9.8540754e-08 -2.4665605e-07 4.3469284e-07 -410.35149 0 Loop time of 0.709782 on 1 procs for 643 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 = -410.351408039 -410.35149009 -410.35149009 Force two-norm initial, final = 0.147452 4.4788e-10 Force max component initial, final = 0.127872 3.71892e-10 Final line search alpha, max atom move = 1 3.71892e-10 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61667 | 0.61667 | 0.61667 | 0.0 | 86.88 Neigh | 0.0058041 | 0.0058041 | 0.0058041 | 0.0 | 0.82 Comm | 0.020368 | 0.020368 | 0.020368 | 0.0 | 2.87 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.10 Other | | 0.06612 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622354 -410.35156 -410.35156 -6.4874034 2.7214404 -36.84577 14.66212 -410.35156 0 1622400 -410.35157 -410.35157 -0.51298886 -3.2260154 1.8714186 -0.18436981 -410.35157 0 1622500 -410.35157 -410.35157 -0.88622522 -0.10580796 -1.3343899 -1.2184778 -410.35157 0 1622600 -410.35157 -410.35157 0.80207353 0.15738108 0.62793318 1.6209063 -410.35157 0 1622700 -410.35157 -410.35157 -0.012998383 -0.19143613 0.31587639 -0.16343541 -410.35157 0 1622800 -410.35157 -410.35157 -0.00138109 -0.0024981707 0.00090166213 -0.0025467616 -410.35157 0 1622900 -410.35157 -410.35157 -2.5242891e-07 -6.5126972e-06 5.6307933e-06 1.2461719e-07 -410.35157 0 1622905 -410.35157 -410.35157 2.9080231e-06 4.0483476e-06 1.8492969e-06 2.8264248e-06 -410.35157 0 Loop time of 0.613477 on 1 procs for 551 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.351556029 -410.351572771 -410.351572771 Force two-norm initial, final = 0.0390824 4.69061e-09 Force max component initial, final = 0.0315244 3.46365e-09 Final line search alpha, max atom move = 1 3.46365e-09 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53536 | 0.53536 | 0.53536 | 0.0 | 87.27 Neigh | 0.0026619 | 0.0026619 | 0.0026619 | 0.0 | 0.43 Comm | 0.017399 | 0.017399 | 0.017399 | 0.0 | 2.84 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.10 Other | | 0.05732 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622905 -410.36256 -410.36256 -91.081016 -39.703512 -107.75586 -125.78367 -410.36256 0 1623000 -410.36272 -410.36272 -0.80643134 -1.2458885 -2.9202018 1.7467962 -410.36272 0 1623100 -410.36273 -410.36273 -0.45275734 -1.604065 0.0469453 0.19884771 -410.36273 0 1623200 -410.36273 -410.36273 0.63683265 0.28740128 1.1279427 0.49515398 -410.36273 0 1623300 -410.36273 -410.36273 0.0064975577 -0.068606 0.039599629 0.048499044 -410.36273 0 1623400 -410.36273 -410.36273 4.4371213e-05 3.6675505e-05 4.997303e-05 4.6465104e-05 -410.36273 0 1623480 -410.36273 -410.36273 -1.0265778e-08 8.1006091e-07 -7.1378896e-07 -1.2706929e-07 -410.36273 0 Loop time of 0.631418 on 1 procs for 575 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.362562161 -410.362725856 -410.362725856 Force two-norm initial, final = 0.156178 9.35766e-10 Force max component initial, final = 0.107617 6.93025e-10 Final line search alpha, max atom move = 1 6.93025e-10 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54327 | 0.54327 | 0.54327 | 0.0 | 86.04 Neigh | 0.011719 | 0.011719 | 0.011719 | 0.0 | 1.86 Comm | 0.018273 | 0.018273 | 0.018273 | 0.0 | 2.89 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.09 Other | | 0.05745 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623480 -410.38238 -410.38238 -146.00214 -6.9148164 -171.56688 -259.52473 -410.38238 0 1623500 -410.3828 -410.3828 -60.468322 -58.606688 -120.92913 -1.869152 -410.3828 0 1623600 -410.38284 -410.38284 2.3688786 3.3166238 -2.5271862 6.3171981 -410.38284 0 1623700 -410.38284 -410.38284 0.015523578 -1.1462803 1.3031355 -0.11028441 -410.38284 0 1623800 -410.38284 -410.38284 -0.036339248 0.063439219 -0.6336922 0.46123524 -410.38284 0 1623900 -410.38284 -410.38284 -0.13434395 -0.073877963 -0.20347262 -0.12568127 -410.38284 0 1624000 -410.38284 -410.38284 -6.1394542e-05 -0.00026135366 -0.00011308075 0.00019025079 -410.38284 0 1624100 -410.38284 -410.38284 -2.3343225e-05 -2.4514916e-05 -1.5890996e-05 -2.9623763e-05 -410.38284 0 1624200 -410.38284 -410.38284 -9.4863537e-08 1.3568589e-06 -1.7196769e-06 7.8227343e-08 -410.38284 0 1624300 -410.38284 -410.38284 -5.5446428e-08 5.6955495e-08 -3.5919243e-08 -1.8737554e-07 -410.38284 0 1624400 -410.38284 -410.38284 1.0652272e-09 7.1241284e-09 -2.6067861e-09 -1.3216607e-09 -410.38284 0 1624432 -410.38284 -410.38284 -8.5361105e-10 3.0044962e-09 -2.5770323e-09 -2.9882971e-09 -410.38284 0 Loop time of 1.05739 on 1 procs for 952 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.382382424 -410.38284092 -410.38284092 Force two-norm initial, final = 0.280357 4.43578e-12 Force max component initial, final = 0.222027 2.57002e-12 Final line search alpha, max atom move = 1 2.57002e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90853 | 0.90853 | 0.90853 | 0.0 | 85.92 Neigh | 0.020283 | 0.020283 | 0.020283 | 0.0 | 1.92 Comm | 0.030933 | 0.030933 | 0.030933 | 0.0 | 2.93 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0010524 | 0.0010524 | 0.0010524 | 0.0 | 0.10 Other | | 0.0964 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1624432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624432 -410.4091 -410.4091 -173.5676 86.059826 -229.5835 -377.17914 -410.4091 0 1624500 -410.4099 -410.4099 0.60631987 1.154138 -4.6564648 5.3212864 -410.4099 0 1624600 -410.40992 -410.40992 0.82431291 -1.1055242 1.0782977 2.5001652 -410.40992 0 1624700 -410.40992 -410.40992 0.10637334 -0.021533377 0.28201306 0.058640346 -410.40992 0 1624800 -410.40992 -410.40992 0.027323938 -0.31596154 0.19935438 0.19857898 -410.40992 0 1624824 -410.40992 -410.40992 0.065939794 0.076293295 0.036703315 0.08482277 -410.40992 0 Loop time of 0.444569 on 1 procs for 392 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.409104308 -410.409916273 -410.409916273 Force two-norm initial, final = 0.400341 0.00013777 Force max component initial, final = 0.322645 7.25615e-05 Final line search alpha, max atom move = 1 7.25615e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36662 | 0.36662 | 0.36662 | 0.0 | 82.47 Neigh | 0.025482 | 0.025482 | 0.025482 | 0.0 | 5.73 Comm | 0.013544 | 0.013544 | 0.013544 | 0.0 | 3.05 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.09 Other | | 0.03845 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624824 -410.44056 -410.44056 -182.66663 191.87816 -283.17649 -456.70155 -410.44056 0 1624900 -410.44161 -410.44161 19.163161 33.566397 -6.2816255 30.20471 -410.44161 0 1625000 -410.44166 -410.44166 1.2275458 1.6022575 0.69090623 1.3894737 -410.44166 0 1625100 -410.44166 -410.44166 0.64001412 1.0270022 0.45906069 0.43397944 -410.44166 0 1625200 -410.44166 -410.44166 -0.0015672854 0.026333196 0.024867013 -0.055902065 -410.44166 0 1625300 -410.44166 -410.44166 -1.9260665e-05 -1.7433998e-05 -2.0586015e-05 -1.9761981e-05 -410.44166 0 1625400 -410.44166 -410.44166 1.5714012e-07 1.3970787e-07 4.7346105e-07 -1.4174857e-07 -410.44166 0 1625479 -410.44166 -410.44166 -8.9501666e-09 -7.0791947e-09 -7.9463372e-09 -1.1824968e-08 -410.44166 0 Loop time of 0.778606 on 1 procs for 655 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.440559805 -410.44165592 -410.44165592 Force two-norm initial, final = 0.503113 1.46943e-11 Force max component initial, final = 0.390614 1.01147e-11 Final line search alpha, max atom move = 1 1.01147e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63191 | 0.63191 | 0.63191 | 0.0 | 81.16 Neigh | 0.054681 | 0.054681 | 0.054681 | 0.0 | 7.02 Comm | 0.024166 | 0.024166 | 0.024166 | 0.0 | 3.10 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.09 Other | | 0.06704 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1625479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625479 -410.47309 -410.47309 -173.5609 276.29681 -330.48346 -466.49604 -410.47309 0 1625500 -410.47408 -410.47408 -81.762794 -190.78384 -3.620146 -50.884398 -410.47408 0 1625600 -410.47421 -410.47421 4.9333349 5.517367 6.2667143 3.0159233 -410.47421 0 1625700 -410.47421 -410.47421 -0.89348578 -2.4766691 0.066516754 -0.27030501 -410.47421 0 1625800 -410.47421 -410.47421 -0.016326478 -0.00087212608 -0.011842116 -0.036265192 -410.47421 0 1625900 -410.47421 -410.47421 0.0019590064 0.0020601046 0.0029303553 0.00088655929 -410.47421 0 1626000 -410.47421 -410.47421 1.4249587e-06 2.7384756e-06 2.6316511e-06 -1.0952507e-06 -410.47421 0 1626100 -410.47421 -410.47421 -2.8437473e-08 -3.8115968e-08 6.9908395e-08 -1.1710485e-07 -410.47421 0 1626101 -410.47421 -410.47421 1.4325792e-08 -3.3856738e-08 4.0966178e-08 3.5867938e-08 -410.47421 0 Loop time of 0.709552 on 1 procs for 622 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.473088635 -410.474211412 -410.474211412 Force two-norm initial, final = 0.556073 5.64492e-11 Force max component initial, final = 0.398929 3.50333e-11 Final line search alpha, max atom move = 1 3.50333e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59931 | 0.59931 | 0.59931 | 0.0 | 84.46 Neigh | 0.024905 | 0.024905 | 0.024905 | 0.0 | 3.51 Comm | 0.021005 | 0.021005 | 0.021005 | 0.0 | 2.96 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.09 Other | | 0.06355 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1626101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626101 -410.50069 -410.50069 -137.72273 334.4174 -366.03414 -381.55145 -410.50069 0 1626200 -410.50148 -410.50148 -3.9891021 -4.0594476 -6.9767978 -0.93106095 -410.50148 0 1626300 -410.50149 -410.50149 -1.2722855 -0.067640548 -1.9718046 -1.7774115 -410.50149 0 1626400 -410.50149 -410.50149 -1.2433316 -0.65513476 -2.7081371 -0.36672295 -410.50149 0 1626500 -410.50149 -410.50149 0.064269769 -0.22371161 0.079286141 0.33723478 -410.50149 0 1626600 -410.50149 -410.50149 -0.00013858835 0.0005935787 -0.00022678628 -0.00078255747 -410.50149 0 1626700 -410.50149 -410.50149 1.6801068e-05 -0.00020521414 0.0001198543 0.00013576305 -410.50149 0 1626800 -410.50149 -410.50149 2.124748e-06 2.8991054e-06 7.0592692e-07 2.7692117e-06 -410.50149 0 1626837 -410.50149 -410.50149 -9.4159236e-09 -2.4630005e-08 -2.6286981e-08 2.2669216e-08 -410.50149 0 Loop time of 0.800218 on 1 procs for 736 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.500687575 -410.501486235 -410.501486235 Force two-norm initial, final = 0.543804 4.47527e-11 Force max component initial, final = 0.326239 2.24788e-11 Final line search alpha, max atom move = 1 2.24788e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68361 | 0.68361 | 0.68361 | 0.0 | 85.43 Neigh | 0.02161 | 0.02161 | 0.02161 | 0.0 | 2.70 Comm | 0.023121 | 0.023121 | 0.023121 | 0.0 | 2.89 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.10 Other | | 0.07094 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626837 -410.51557 -410.51557 -68.73442 372.45601 -383.50336 -195.15591 -410.51557 0 1626900 -410.51588 -410.51588 -10.083518 -13.979388 -7.7744119 -8.4967535 -410.51588 0 1627000 -410.51588 -410.51588 -1.3486961 -0.85891626 -1.1391981 -2.0479739 -410.51588 0 1627100 -410.51588 -410.51588 -1.6274219 -0.50655673 -1.0276514 -3.3480574 -410.51588 0 1627200 -410.51589 -410.51589 -0.42867082 -0.47086023 -0.35774365 -0.4574086 -410.51589 0 1627300 -410.51589 -410.51589 0.38034836 0.28924531 0.4587934 0.39300637 -410.51589 0 1627400 -410.51589 -410.51589 0.26005495 0.47823394 0.041434925 0.26049599 -410.51589 0 1627500 -410.51589 -410.51589 0.093590896 0.16904982 0.0084055105 0.10331736 -410.51589 0 1627600 -410.51589 -410.51589 -0.0055077585 -0.0094315902 -0.0078147121 0.00072302694 -410.51589 0 1627700 -410.51589 -410.51589 -6.3198661e-06 -2.3920377e-05 -1.4145065e-05 1.9105843e-05 -410.51589 0 1627800 -410.51589 -410.51589 6.489347e-10 -1.9863513e-07 2.7663642e-07 -7.6054489e-08 -410.51589 0 1627863 -410.51589 -410.51589 -6.2781837e-09 -3.4395234e-09 -2.1221305e-09 -1.3272897e-08 -410.51589 0 Loop time of 1.09312 on 1 procs for 1026 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.515570795 -410.515885612 -410.515885612 Force two-norm initial, final = 0.489467 1.30243e-11 Force max component initial, final = 0.32787 1.1348e-11 Final line search alpha, max atom move = 1 1.1348e-11 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94312 | 0.94312 | 0.94312 | 0.0 | 86.28 Neigh | 0.019241 | 0.019241 | 0.019241 | 0.0 | 1.76 Comm | 0.031268 | 0.031268 | 0.031268 | 0.0 | 2.86 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.09 Other | | 0.0983 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1627863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627863 -410.50997 -410.50997 28.353687 382.46413 -378.28614 80.883076 -410.50997 0 1627900 -410.51014 -410.51014 -14.297649 -11.312008 -15.842771 -15.738167 -410.51014 0 1628000 -410.51015 -410.51015 1.2592277 1.7681659 0.78530608 1.2242111 -410.51015 0 1628100 -410.51015 -410.51015 -0.08092661 -0.14955465 0.36393022 -0.45715539 -410.51015 0 1628200 -410.51015 -410.51015 -0.094830263 -0.058556313 -0.11663158 -0.1093029 -410.51015 0 1628300 -410.51015 -410.51015 8.673906e-05 -7.6254346e-05 -8.1195163e-05 0.00041766669 -410.51015 0 1628400 -410.51015 -410.51015 7.0263962e-07 -7.986128e-08 6.5370394e-07 1.5340762e-06 -410.51015 0 1628500 -410.51015 -410.51015 1.6875147e-09 5.7291351e-09 -3.9246063e-09 3.2580151e-09 -410.51015 0 1628527 -410.51015 -410.51015 8.4848118e-11 1.7046972e-08 -2.2741011e-08 5.9485833e-09 -410.51015 0 Loop time of 0.749733 on 1 procs for 664 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.509970627 -410.510149204 -410.510149204 Force two-norm initial, final = 0.466143 2.52724e-11 Force max component initial, final = 0.326962 1.94478e-11 Final line search alpha, max atom move = 1 1.94478e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65082 | 0.65082 | 0.65082 | 0.0 | 86.81 Neigh | 0.0082452 | 0.0082452 | 0.0082452 | 0.0 | 1.10 Comm | 0.02134 | 0.02134 | 0.02134 | 0.0 | 2.85 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.10 Other | | 0.06844 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 1628527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628527 -410.47867 -410.47867 142.64811 358.84912 -348.76269 417.85791 -410.47867 0 1628600 -410.47962 -410.47962 -11.865163 -14.200704 -21.313474 -0.081309366 -410.47962 0 1628700 -410.47964 -410.47964 -0.8693437 -0.85858743 -0.8996201 -0.84982359 -410.47964 0 1628800 -410.47964 -410.47964 -0.14348047 -0.24514766 0.20773491 -0.39302865 -410.47964 0 1628900 -410.47964 -410.47964 0.033843159 0.011626008 0.0066025609 0.083300908 -410.47964 0 1629000 -410.47964 -410.47964 -0.015544394 -0.010285343 -0.022767369 -0.013580469 -410.47964 0 1629100 -410.47964 -410.47964 9.7073558e-06 0.00012384344 2.9127668e-05 -0.00012384904 -410.47964 0 1629113 -410.47964 -410.47964 6.6413306e-06 -0.00020530141 -3.7787568e-05 0.00026301297 -410.47964 0 Loop time of 0.665545 on 1 procs for 586 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 = -410.478674338 -410.479642542 -410.479642542 Force two-norm initial, final = 0.568812 2.88023e-07 Force max component initial, final = 0.357228 2.24826e-07 Final line search alpha, max atom move = 1 2.24826e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56128 | 0.56128 | 0.56128 | 0.0 | 84.33 Neigh | 0.025584 | 0.025584 | 0.025584 | 0.0 | 3.84 Comm | 0.019542 | 0.019542 | 0.019542 | 0.0 | 2.94 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.09 Other | | 0.05839 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 1629113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629113 -410.42123 -410.42123 255.79167 301.76538 -298.58625 764.19588 -410.42123 0 1629200 -410.42406 -410.42406 -6.8181105 14.816944 -19.476905 -15.79437 -410.42406 0 1629300 -410.42408 -410.42408 -0.060447327 0.20245163 -0.053830136 -0.32996348 -410.42408 0 1629400 -410.42408 -410.42408 -0.025985799 -0.070583961 -0.071420962 0.064047527 -410.42408 0 1629482 -410.42408 -410.42408 -0.00053775395 -0.0092224016 0.0080213825 -0.00041224266 -410.42408 0 Loop time of 0.435222 on 1 procs for 369 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.421226969 -410.424079894 -410.424079894 Force two-norm initial, final = 0.775405 1.50495e-05 Force max component initial, final = 0.65339 7.88611e-06 Final line search alpha, max atom move = 1 7.88611e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3542 | 0.3542 | 0.3542 | 0.0 | 81.38 Neigh | 0.029904 | 0.029904 | 0.029904 | 0.0 | 6.87 Comm | 0.01336 | 0.01336 | 0.01336 | 0.0 | 3.07 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.01 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.09 Other | | 0.03731 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19674 ave 19674 max 19674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19674 Ave neighs/atom = 169.603 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629482 -410.3421 -410.3421 343.16611 215.37273 -236.80659 1050.9322 -410.3421 0 1629500 -410.34653 -410.34653 53.294361 55.507719 -72.127981 176.50334 -410.34653 0 1629600 -410.34732 -410.34732 25.605741 40.543703 29.039855 7.2336644 -410.34732 0 1629700 -410.34732 -410.34732 -0.28935502 -1.3555075 0.078833676 0.40860882 -410.34732 0 1629800 -410.34732 -410.34732 -0.22327436 0.30581934 -0.56062611 -0.4150163 -410.34732 0 1629900 -410.34732 -410.34732 0.10306077 0.068376646 0.17391585 0.066889813 -410.34732 0 1630000 -410.34732 -410.34732 0.00010313603 0.003219987 -0.00082419976 -0.0020863791 -410.34732 0 1630100 -410.34732 -410.34732 -3.3299695e-05 8.047961e-06 -2.6296694e-05 -8.1650353e-05 -410.34732 0 1630200 -410.34732 -410.34732 2.6845137e-06 1.2438486e-05 1.862547e-05 -2.3010415e-05 -410.34732 0 1630276 -410.34732 -410.34732 -3.3615187e-09 -1.6203892e-08 1.8460311e-08 -1.2340975e-08 -410.34732 0 Loop time of 0.893603 on 1 procs for 794 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.342104566 -410.347320302 -410.347320302 Force two-norm initial, final = 0.982791 2.40002e-11 Force max component initial, final = 0.898739 1.57947e-11 Final line search alpha, max atom move = 1 1.57947e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75271 | 0.75271 | 0.75271 | 0.0 | 84.23 Neigh | 0.03473 | 0.03473 | 0.03473 | 0.0 | 3.89 Comm | 0.026548 | 0.026548 | 0.026548 | 0.0 | 2.97 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.09 Other | | 0.07865 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19666 ave 19666 max 19666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19666 Ave neighs/atom = 169.534 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 : 1630276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630276 -410.24817 -410.24817 389.33457 110.95704 -172.59138 1229.6381 -410.24817 0 1630300 -410.25474 -410.25474 129.08231 208.58135 253.15979 -74.494209 -410.25474 0 1630400 -410.25526 -410.25526 4.0558883 8.0870664 -3.6113762 7.6919747 -410.25526 0 1630500 -410.25526 -410.25526 -0.57290863 -4.2603953 4.3783884 -1.836719 -410.25526 0 1630600 -410.25526 -410.25526 1.597925 2.8565355 0.44684508 1.4903945 -410.25526 0 1630700 -410.25526 -410.25526 0.066993079 -0.73451492 0.94754534 -0.012051177 -410.25526 0 1630800 -410.25526 -410.25526 -0.0087684891 0.0034509743 -0.00013738425 -0.029619057 -410.25526 0 1630900 -410.25526 -410.25526 -9.6145524e-07 -7.791065e-06 1.2254147e-05 -7.3474474e-06 -410.25526 0 1631000 -410.25526 -410.25526 -1.9679565e-07 -3.6732129e-06 3.1827071e-06 -9.9881114e-08 -410.25526 0 1631066 -410.25526 -410.25526 6.185393e-09 -1.6270945e-09 1.1731586e-08 8.4516869e-09 -410.25526 0 Loop time of 0.913205 on 1 procs for 790 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.24816922 -410.255264915 -410.255264915 Force two-norm initial, final = 1.12163 1.50876e-11 Force max component initial, final = 1.05186 1.00398e-11 Final line search alpha, max atom move = 1 1.00398e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75975 | 0.75975 | 0.75975 | 0.0 | 83.20 Neigh | 0.045181 | 0.045181 | 0.045181 | 0.0 | 4.95 Comm | 0.027918 | 0.027918 | 0.027918 | 0.0 | 3.06 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.10 Other | | 0.07932 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1631066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631066 -410.1459 -410.1459 407.31164 14.279333 -109.79477 1317.4504 -410.1459 0 1631100 -410.15368 -410.15368 37.34848 18.541168 32.510589 60.993682 -410.15368 0 1631200 -410.15403 -410.15403 -4.743787 -4.8456587 0.24926967 -9.6349718 -410.15403 0 1631300 -410.15404 -410.15404 -0.33497951 -0.3504355 -0.43094675 -0.22355628 -410.15404 0 1631400 -410.15404 -410.15404 -0.0037199968 -0.034140678 -0.0019852418 0.02496593 -410.15404 0 1631500 -410.15404 -410.15404 -0.00018625045 -0.0020287817 -0.00050328678 0.0019733171 -410.15404 0 1631600 -410.15404 -410.15404 6.5867427e-05 -2.9105927e-06 5.5872843e-05 0.00014464003 -410.15404 0 1631700 -410.15404 -410.15404 -5.7505704e-07 -6.6478652e-07 -3.7946862e-07 -6.8091599e-07 -410.15404 0 1631794 -410.15404 -410.15404 1.2687725e-08 4.5355423e-08 1.7729756e-09 -9.0652219e-09 -410.15404 0 Loop time of 0.83493 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 = -410.145897458 -410.154039024 -410.154039024 Force two-norm initial, final = 1.19409 4.05774e-11 Force max component initial, final = 1.12733 3.88308e-11 Final line search alpha, max atom move = 1 3.88308e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69544 | 0.69544 | 0.69544 | 0.0 | 83.29 Neigh | 0.040709 | 0.040709 | 0.040709 | 0.0 | 4.88 Comm | 0.02543 | 0.02543 | 0.02543 | 0.0 | 3.05 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.09 Other | | 0.07246 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631794 -410.04122 -410.04122 424.64269 -44.153243 -48.597358 1366.6787 -410.04122 0 1631800 -410.04755 -410.04755 22.525986 78.558799 26.840408 -37.821247 -410.04755 0 1631900 -410.04979 -410.04979 4.635461 12.593365 -10.190386 11.503404 -410.04979 0 1632000 -410.0498 -410.0498 0.85419002 -1.1645793 4.1157787 -0.38862932 -410.0498 0 1632100 -410.0498 -410.0498 0.28480099 -1.3110881 0.18483249 1.9806585 -410.0498 0 1632200 -410.0498 -410.0498 -0.3202819 0.031698603 0.23580699 -1.2283513 -410.0498 0 1632300 -410.0498 -410.0498 -0.039626244 0.041568889 0.058596787 -0.21904441 -410.0498 0 1632347 -410.0498 -410.0498 0.0068163251 -0.021519765 0.075153818 -0.033185079 -410.0498 0 Loop time of 0.669644 on 1 procs for 553 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.041219372 -410.049799886 -410.049799886 Force two-norm initial, final = 1.23639 7.42688e-05 Force max component initial, final = 1.16983 6.43511e-05 Final line search alpha, max atom move = 1 6.43511e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55112 | 0.55112 | 0.55112 | 0.0 | 82.30 Neigh | 0.03933 | 0.03933 | 0.03933 | 0.0 | 5.87 Comm | 0.020195 | 0.020195 | 0.020195 | 0.0 | 3.02 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.09 Other | | 0.05829 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 1632347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632347 -409.94018 -409.94018 444.32523 -60.360658 5.1343192 1388.202 -409.94018 0 1632400 -409.94841 -409.94841 -13.958518 -26.678187 8.4824095 -23.679778 -409.94841 0 1632500 -409.94865 -409.94865 1.6402323 -0.73596605 -9.6786363 15.335299 -409.94865 0 1632600 -409.94865 -409.94865 -0.46953576 -0.25884541 -0.42782098 -0.72194089 -409.94865 0 1632700 -409.94865 -409.94865 0.15462677 0.088979409 -0.92839682 1.3032977 -409.94865 0 1632800 -409.94865 -409.94865 -9.8963165e-05 0.0004237844 -0.001515635 0.0007949611 -409.94865 0 1632900 -409.94865 -409.94865 -1.3346005e-06 4.5680214e-05 -8.8776521e-05 3.9092506e-05 -409.94865 0 1633000 -409.94865 -409.94865 -1.0663677e-07 -6.9572734e-08 -1.6827571e-07 -8.206187e-08 -409.94865 0 1633012 -409.94865 -409.94865 2.7591703e-07 1.1745381e-07 2.5046915e-07 4.5982814e-07 -409.94865 0 Loop time of 0.795723 on 1 procs for 665 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.940179066 -409.948652708 -409.948652708 Force two-norm initial, final = 1.2528 4.61885e-10 Force max component initial, final = 1.18867 3.93667e-10 Final line search alpha, max atom move = 1 3.93667e-10 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65563 | 0.65563 | 0.65563 | 0.0 | 82.39 Neigh | 0.045968 | 0.045968 | 0.045968 | 0.0 | 5.78 Comm | 0.024083 | 0.024083 | 0.024083 | 0.0 | 3.03 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.09 Other | | 0.06914 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 90 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633012 -409.8478 -409.8478 440.50689 -66.404078 37.703741 1350.221 -409.8478 0 1633100 -409.85542 -409.85542 12.677381 23.927471 30.471779 -16.367106 -409.85542 0 1633200 -409.85546 -409.85546 -2.1048785 -6.0299038 3.0939133 -3.378645 -409.85546 0 1633300 -409.85546 -409.85546 6.8045473 4.7569992 4.661435 10.995208 -409.85546 0 1633400 -409.85546 -409.85546 -0.47755535 -0.70097848 -0.33841265 -0.39327493 -409.85546 0 1633500 -409.85546 -409.85546 -0.37208433 -0.2910939 -0.61465465 -0.21050445 -409.85546 0 1633600 -409.85546 -409.85546 -0.0012510622 -0.0026105276 -0.00040205412 -0.00074060478 -409.85546 0 1633649 -409.85546 -409.85546 0.0010071033 0.00018199099 0.0012478252 0.0015914937 -409.85546 0 Loop time of 0.769658 on 1 procs for 637 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.847804511 -409.85546217 -409.85546217 Force two-norm initial, final = 1.21607 1.79182e-06 Force max component initial, final = 1.15658 1.36307e-06 Final line search alpha, max atom move = 1 1.36307e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63692 | 0.63692 | 0.63692 | 0.0 | 82.75 Neigh | 0.040853 | 0.040853 | 0.040853 | 0.0 | 5.31 Comm | 0.023302 | 0.023302 | 0.023302 | 0.0 | 3.03 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.10 Other | | 0.06771 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1633649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633649 -409.76637 -409.76637 391.14205 -98.711177 40.862676 1231.2747 -409.76637 0 1633700 -409.77244 -409.77244 5.8706471 7.5184256 23.607277 -13.513761 -409.77244 0 1633800 -409.77256 -409.77256 0.88274372 3.1948022 2.7540222 -3.3005932 -409.77256 0 1633900 -409.77256 -409.77256 0.57589647 -0.61578415 1.8902265 0.4532471 -409.77256 0 1634000 -409.77256 -409.77256 0.25941072 0.18515334 0.35871846 0.23436035 -409.77256 0 1634100 -409.77256 -409.77256 0.02645403 0.02757764 0.018591362 0.033193088 -409.77256 0 1634138 -409.77256 -409.77256 0.00037113056 0.00021810608 0.0011714886 -0.00027620301 -409.77256 0 Loop time of 0.56371 on 1 procs for 489 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.766370936 -409.772563053 -409.772563053 Force two-norm initial, final = 1.10964 3.81702e-06 Force max component initial, final = 1.0551 1.00416e-06 Final line search alpha, max atom move = 1 1.00416e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4569 | 0.4569 | 0.4569 | 0.0 | 81.05 Neigh | 0.041502 | 0.041502 | 0.041502 | 0.0 | 7.36 Comm | 0.017305 | 0.017305 | 0.017305 | 0.0 | 3.07 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.09 Other | | 0.04734 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19690 ave 19690 max 19690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19690 Ave neighs/atom = 169.741 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 : 1634138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634138 -409.69554 -409.69554 314.13319 -142.95149 27.337215 1058.0139 -409.69554 0 1634200 -409.69998 -409.69998 -99.255206 -84.445943 -93.37154 -119.94813 -409.69998 0 1634300 -409.70009 -409.70009 -8.6291231 -14.288257 -1.3187191 -10.280394 -409.70009 0 1634400 -409.70009 -409.70009 1.7626273 0.68085417 2.3799345 2.2270933 -409.70009 0 1634500 -409.70009 -409.70009 -0.19922174 -0.042560764 -2.0356031 1.4804986 -409.70009 0 1634590 -409.70009 -409.70009 -0.0073777183 -0.0093924874 0.013480822 -0.026221489 -409.70009 0 Loop time of 0.542616 on 1 procs for 452 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.695539571 -409.700086998 -409.700086998 Force two-norm initial, final = 0.958437 2.8516e-05 Force max component initial, final = 0.906933 2.24745e-05 Final line search alpha, max atom move = 1 2.24745e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43777 | 0.43777 | 0.43777 | 0.0 | 80.68 Neigh | 0.040926 | 0.040926 | 0.040926 | 0.0 | 7.54 Comm | 0.016998 | 0.016998 | 0.016998 | 0.0 | 3.13 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.09 Other | | 0.04632 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1634590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634590 -409.63455 -409.63455 250.86341 -144.00155 18.69072 877.90107 -409.63455 0 1634600 -409.63718 -409.63718 -4.612465 -39.340382 255.55815 -230.05517 -409.63718 0 1634700 -409.63771 -409.63771 -0.69466632 -2.580155 -5.6650271 6.1611832 -409.63771 0 1634800 -409.63772 -409.63772 0.21638806 0.35103578 -0.098736144 0.39686455 -409.63772 0 1634900 -409.63772 -409.63772 -0.29642819 -0.067933584 -0.35002222 -0.47132875 -409.63772 0 1635000 -409.63772 -409.63772 -0.0033626388 -0.0075698681 -0.0058748824 0.0033568341 -409.63772 0 1635100 -409.63772 -409.63772 0.0010071531 0.00048664716 0.0014060221 0.00112879 -409.63772 0 1635133 -409.63772 -409.63772 -2.5934241e-06 2.9873881e-05 8.327813e-05 -0.00012093228 -409.63772 0 Loop time of 0.620521 on 1 procs for 543 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.634554888 -409.637715468 -409.637715468 Force two-norm initial, final = 0.79881 1.34909e-07 Force max component initial, final = 0.752747 1.03682e-07 Final line search alpha, max atom move = 1 1.03682e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50982 | 0.50982 | 0.50982 | 0.0 | 82.16 Neigh | 0.037277 | 0.037277 | 0.037277 | 0.0 | 6.01 Comm | 0.01902 | 0.01902 | 0.01902 | 0.0 | 3.07 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.09 Other | | 0.05372 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 69 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 : 1635133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635133 -409.58365 -409.58365 211.19539 -91.987616 18.901096 706.67269 -409.58365 0 1635200 -409.58572 -409.58572 -6.017292 -5.6374535 -17.203525 4.7891028 -409.58572 0 1635300 -409.58574 -409.58574 1.5959918 -2.9672519 2.8659138 4.8893137 -409.58574 0 1635400 -409.58574 -409.58574 0.078584482 0.057643672 -0.29755282 0.47566259 -409.58574 0 1635500 -409.58574 -409.58574 0.60839514 -0.091088556 1.1550445 0.76122944 -409.58574 0 1635600 -409.58574 -409.58574 -9.5431013e-05 -0.00098229675 0.0030851335 -0.0023891298 -409.58574 0 1635700 -409.58574 -409.58574 -8.1230542e-06 -4.3313906e-05 6.032523e-05 -4.1380487e-05 -409.58574 0 1635788 -409.58574 -409.58574 6.3155103e-06 1.0415735e-05 9.5267912e-06 -9.9599546e-07 -409.58574 0 Loop time of 0.71226 on 1 procs for 655 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.583653567 -409.58574143 -409.58574143 Force two-norm initial, final = 0.640847 1.23468e-08 Force max component initial, final = 0.606066 8.93537e-09 Final line search alpha, max atom move = 1 8.93537e-09 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60354 | 0.60354 | 0.60354 | 0.0 | 84.74 Neigh | 0.024114 | 0.024114 | 0.024114 | 0.0 | 3.39 Comm | 0.021086 | 0.021086 | 0.021086 | 0.0 | 2.96 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.10 Other | | 0.06272 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635788 -409.54373 -409.54373 176.30321 -27.109751 19.038707 536.98067 -409.54373 0 1635800 -409.54479 -409.54479 -14.581251 -18.238713 -25.910618 0.40557724 -409.54479 0 1635900 -409.54497 -409.54497 -0.16882897 2.6678115 -3.1920956 0.017797142 -409.54497 0 1636000 -409.54498 -409.54498 -0.89060662 -1.1832956 -0.56995696 -0.91856734 -409.54498 0 1636100 -409.54498 -409.54498 0.18971431 0.26389756 0.92406877 -0.6188234 -409.54498 0 1636200 -409.54498 -409.54498 -0.1308308 -0.36794726 -0.40092177 0.37637663 -409.54498 0 1636300 -409.54498 -409.54498 -0.0077118741 0.087747636 -0.062374239 -0.04850902 -409.54498 0 1636400 -409.54498 -409.54498 -0.00014153732 0.0082977307 -0.004736375 -0.0039859677 -409.54498 0 1636500 -409.54498 -409.54498 1.9099814e-06 3.221496e-06 5.0087661e-06 -2.5003179e-06 -409.54498 0 1636575 -409.54498 -409.54498 8.358031e-07 2.8969305e-07 2.2765742e-07 1.9900588e-06 -409.54498 0 Loop time of 0.908488 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 = -409.543733963 -409.544976589 -409.544976589 Force two-norm initial, final = 0.48455 1.79513e-09 Force max component initial, final = 0.460622 1.70704e-09 Final line search alpha, max atom move = 1 1.70704e-09 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7802 | 0.7802 | 0.7802 | 0.0 | 85.88 Neigh | 0.017115 | 0.017115 | 0.017115 | 0.0 | 1.88 Comm | 0.026109 | 0.026109 | 0.026109 | 0.0 | 2.87 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.10 Other | | 0.08404 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1636575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636575 -409.51589 -409.51589 127.79819 9.1792443 12.547897 361.66744 -409.51589 0 1636600 -409.51643 -409.51643 7.161468 -5.0628981 -20.558705 47.106007 -409.51643 0 1636700 -409.51647 -409.51647 0.060032264 -0.029459251 0.0081207915 0.20143525 -409.51647 0 1636800 -409.51647 -409.51647 -0.025264997 -0.11219974 -0.031077392 0.067482141 -409.51647 0 1636900 -409.51647 -409.51647 0.0039182743 0.0094498011 0.018346614 -0.016041592 -409.51647 0 1637000 -409.51647 -409.51647 4.0018815e-07 0.0001107815 -0.00010659104 -2.9898984e-06 -409.51647 0 1637005 -409.51647 -409.51647 -3.1279735e-07 -2.1944583e-06 -2.5292468e-06 3.7853131e-06 -409.51647 0 Loop time of 0.497813 on 1 procs for 430 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 = -409.515886244 -409.516474644 -409.516474644 Force two-norm initial, final = 0.326621 3.43895e-08 Force max component initial, final = 0.310289 6.85229e-09 Final line search alpha, max atom move = 0.5 3.42615e-09 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42438 | 0.42438 | 0.42438 | 0.0 | 85.25 Neigh | 0.013062 | 0.013062 | 0.013062 | 0.0 | 2.62 Comm | 0.014636 | 0.014636 | 0.014636 | 0.0 | 2.94 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.10 Other | | 0.04513 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1637005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637005 -409.50124 -409.50124 66.108226 14.394224 0.65936569 183.27109 -409.50124 0 1637100 -409.50141 -409.50141 1.325325 0.39321862 -0.091275052 3.6740315 -409.50141 0 1637200 -409.50141 -409.50141 0.37008065 0.59716087 0.33138307 0.18169802 -409.50141 0 1637300 -409.50141 -409.50141 0.14879332 0.0067012733 0.47587874 -0.036200038 -409.50141 0 1637400 -409.50141 -409.50141 -0.11553447 -0.11658787 -0.11364151 -0.11637401 -409.50141 0 1637500 -409.50141 -409.50141 -0.0010188398 0.00081727998 -0.0031965213 -0.0006772779 -409.50141 0 1637600 -409.50141 -409.50141 -1.4881649e-06 -4.1416421e-05 2.9153463e-05 7.7984636e-06 -409.50141 0 1637700 -409.50141 -409.50141 3.451318e-08 4.7512442e-08 3.1056174e-08 2.4970925e-08 -409.50141 0 1637752 -409.50141 -409.50141 4.4305787e-09 2.1002216e-09 4.363601e-09 6.8279135e-09 -409.50141 0 Loop time of 0.806784 on 1 procs for 747 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.501243574 -409.50140667 -409.50140667 Force two-norm initial, final = 0.166412 1.0091e-11 Force max component initial, final = 0.157255 5.85869e-12 Final line search alpha, max atom move = 1 5.85869e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69913 | 0.69913 | 0.69913 | 0.0 | 86.66 Neigh | 0.0098615 | 0.0098615 | 0.0098615 | 0.0 | 1.22 Comm | 0.022949 | 0.022949 | 0.022949 | 0.0 | 2.84 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.09 Other | | 0.07397 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 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 : 1637752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637752 -409.50066 -409.50066 3.1626058 13.131807 -12.506755 8.8627657 -409.50066 0 1637800 -409.50067 -409.50067 0.96088113 2.918855 0.096503698 -0.13271528 -409.50067 0 1637900 -409.50067 -409.50067 0.76878153 1.690482 1.0356736 -0.41981103 -409.50067 0 1638000 -409.50067 -409.50067 0.57246572 1.0963433 -0.33862233 0.95967613 -409.50067 0 1638100 -409.50067 -409.50067 0.1847779 0.0071513615 0.42455301 0.12262933 -409.50067 0 1638200 -409.50067 -409.50067 0.0025310666 0.0020029976 0.0035805021 0.0020097002 -409.50067 0 1638300 -409.50067 -409.50067 -2.0062777e-06 8.6265664e-08 1.2213049e-06 -7.3264036e-06 -409.50067 0 1638400 -409.50067 -409.50067 -9.9161657e-10 -3.0955822e-09 -1.2703622e-08 1.2824355e-08 -409.50067 0 1638414 -409.50067 -409.50067 1.5944248e-08 1.6051076e-08 2.6729694e-08 5.0519742e-09 -409.50067 0 Loop time of 0.684847 on 1 procs for 662 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.500658904 -409.500668547 -409.500668547 Force two-norm initial, final = 0.0218149 2.77555e-11 Force max component initial, final = 0.0112684 2.29371e-11 Final line search alpha, max atom move = 1 2.29371e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59933 | 0.59933 | 0.59933 | 0.0 | 87.51 Neigh | 0.0029535 | 0.0029535 | 0.0029535 | 0.0 | 0.43 Comm | 0.019288 | 0.019288 | 0.019288 | 0.0 | 2.82 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.10 Other | | 0.06246 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1638414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638414 -409.51406 -409.51406 -59.803204 8.9023387 -26.038117 -162.27383 -409.51406 0 1638500 -409.51419 -409.51419 1.0780259 0.49823552 0.47542586 2.2604164 -409.51419 0 1638600 -409.51419 -409.51419 0.085248159 0.08600216 0.035237964 0.13450435 -409.51419 0 1638700 -409.51419 -409.51419 0.004997702 0.071400228 -0.046126602 -0.01028052 -409.51419 0 1638800 -409.51419 -409.51419 0.00023643474 -0.0038961599 0.00011431562 0.0044911485 -409.51419 0 1638900 -409.51419 -409.51419 3.6207708e-09 3.1109115e-09 -4.4306335e-09 1.2182035e-08 -409.51419 0 1638930 -409.51419 -409.51419 -1.2367557e-07 -1.4049184e-07 -7.1560078e-08 -1.5897478e-07 -409.51419 0 Loop time of 0.520834 on 1 procs for 516 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.514059632 -409.514193358 -409.514193358 Force two-norm initial, final = 0.148965 1.92386e-10 Force max component initial, final = 0.139248 1.36416e-10 Final line search alpha, max atom move = 1 1.36416e-10 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45173 | 0.45173 | 0.45173 | 0.0 | 86.73 Neigh | 0.0074928 | 0.0074928 | 0.0074928 | 0.0 | 1.44 Comm | 0.014865 | 0.014865 | 0.014865 | 0.0 | 2.85 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.10 Other | | 0.04612 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638930 -409.54045 -409.54045 -122.49223 5.099963 -38.892329 -333.68432 -409.54045 0 1639000 -409.54097 -409.54097 -1.1203529 -0.30197845 -1.4508789 -1.6082014 -409.54097 0 1639100 -409.54098 -409.54098 -1.292985 0.08629834 -0.75215564 -3.2130977 -409.54098 0 1639200 -409.54098 -409.54098 -0.087577869 -0.58263477 0.13516078 0.18474038 -409.54098 0 1639300 -409.54098 -409.54098 -0.41043402 -0.50460225 -0.48219883 -0.24450098 -409.54098 0 1639400 -409.54098 -409.54098 0.00017952146 0.00035797042 0.0003613479 -0.00018075395 -409.54098 0 1639495 -409.54098 -409.54098 -4.9259915e-06 -1.2969828e-05 8.1058675e-07 -2.6187334e-06 -409.54098 0 Loop time of 0.652888 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 = -409.540446928 -409.540976269 -409.540976269 Force two-norm initial, final = 0.302966 1.22624e-08 Force max component initial, final = 0.286319 1.11272e-08 Final line search alpha, max atom move = 1 1.11272e-08 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5543 | 0.5543 | 0.5543 | 0.0 | 84.90 Neigh | 0.01818 | 0.01818 | 0.01818 | 0.0 | 2.78 Comm | 0.019486 | 0.019486 | 0.019486 | 0.0 | 2.98 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.10 Other | | 0.0602 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639495 -409.57874 -409.57874 -174.70392 27.471256 -46.289116 -505.29391 -409.57874 0 1639500 -409.57957 -409.57957 -87.314375 -198.92482 100.97072 -163.98902 -409.57957 0 1639600 -409.5799 -409.5799 2.5793446 4.8185153 0.870264 2.0492543 -409.5799 0 1639700 -409.57991 -409.57991 -3.0788057 -3.972159 -4.370019 -0.89423889 -409.57991 0 1639800 -409.57991 -409.57991 -1.1309606 -4.0124413 2.0665525 -1.4469931 -409.57991 0 1639896 -409.57991 -409.57991 0.078765211 0.097685451 0.051587544 0.087022638 -409.57991 0 Loop time of 0.486604 on 1 procs for 401 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 = -409.578737526 -409.579912087 -409.579912087 Force two-norm initial, final = 0.456866 0.000140276 Force max component initial, final = 0.433518 8.3791e-05 Final line search alpha, max atom move = 1 8.3791e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40629 | 0.40629 | 0.40629 | 0.0 | 83.49 Neigh | 0.020834 | 0.020834 | 0.020834 | 0.0 | 4.28 Comm | 0.014512 | 0.014512 | 0.014512 | 0.0 | 2.98 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.09 Other | | 0.04443 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639896 -409.6283 -409.6283 -214.89054 78.458318 -44.644788 -678.48516 -409.6283 0 1639900 -409.62927 -409.62927 -710.43416 -1203.7435 -530.70449 -396.8545 -409.62927 0 1640000 -409.63035 -409.63035 -3.5289707 8.2225676 -5.4461636 -13.363316 -409.63035 0 1640100 -409.63036 -409.63036 5.9883339 8.7640234 3.214057 5.9869211 -409.63036 0 1640200 -409.63036 -409.63036 0.4054465 0.5823824 0.20179944 0.43215764 -409.63036 0 1640300 -409.63036 -409.63036 0.00040898818 0.0024767559 -0.00033278923 -0.00091700215 -409.63036 0 1640400 -409.63036 -409.63036 2.6995981e-06 1.3380404e-05 -3.7228165e-06 -1.5587927e-06 -409.63036 0 1640468 -409.63036 -409.63036 -4.6727238e-07 -4.3175532e-07 -4.6730347e-07 -5.0275833e-07 -409.63036 0 Loop time of 0.686304 on 1 procs for 572 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.628301316 -409.63035897 -409.63035897 Force two-norm initial, final = 0.613303 9.05854e-10 Force max component initial, final = 0.582007 4.31292e-10 Final line search alpha, max atom move = 1 4.31292e-10 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55853 | 0.55853 | 0.55853 | 0.0 | 81.38 Neigh | 0.044793 | 0.044793 | 0.044793 | 0.0 | 6.53 Comm | 0.021325 | 0.021325 | 0.021325 | 0.0 | 3.11 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.10 Other | | 0.06081 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 89 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640468 -409.689 -409.689 -256.21325 122.83934 -38.658491 -852.82059 -409.689 0 1640500 -409.69197 -409.69197 28.420312 33.424755 41.922007 9.9141748 -409.69197 0 1640600 -409.6922 -409.6922 0.20422008 10.4003 -0.24808614 -9.5395537 -409.6922 0 1640700 -409.6922 -409.6922 0.73017163 0.52924091 0.18834107 1.4729329 -409.6922 0 1640800 -409.6922 -409.6922 0.11495741 0.20022067 0.0064686473 0.13818292 -409.6922 0 1640900 -409.6922 -409.6922 -0.0046706587 0.0018149751 -0.0014007912 -0.01442616 -409.6922 0 1641000 -409.6922 -409.6922 1.8343857e-06 -1.5028437e-05 8.5021217e-07 1.9681381e-05 -409.6922 0 1641100 -409.6922 -409.6922 2.5243813e-08 4.70013e-08 3.1527377e-08 -2.7972374e-09 -409.6922 0 1641181 -409.6922 -409.6922 1.1608651e-09 3.8070592e-09 6.12153e-10 -9.3661675e-10 -409.6922 0 Loop time of 0.804341 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.689002563 -409.69220277 -409.69220277 Force two-norm initial, final = 0.77087 5.16013e-12 Force max component initial, final = 0.731396 3.26371e-12 Final line search alpha, max atom move = 1 3.26371e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66657 | 0.66657 | 0.66657 | 0.0 | 82.87 Neigh | 0.040188 | 0.040188 | 0.040188 | 0.0 | 5.00 Comm | 0.024512 | 0.024512 | 0.024512 | 0.0 | 3.05 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.10 Other | | 0.07208 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1641181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641181 -409.76121 -409.76121 -311.07293 124.28801 -37.804384 -1019.7024 -409.76121 0 1641200 -409.76528 -409.76528 89.149334 33.538083 144.96871 88.941204 -409.76528 0 1641300 -409.7658 -409.7658 -3.3210488 -5.8109393 -1.6798034 -2.4724037 -409.7658 0 1641400 -409.76581 -409.76581 -1.664703 -3.150739 -0.86177191 -0.98159798 -409.76581 0 1641500 -409.76581 -409.76581 -0.45329103 -0.046491358 -0.81633072 -0.49705101 -409.76581 0 1641600 -409.76581 -409.76581 0.24180564 0.24530096 0.16975633 0.31035961 -409.76581 0 1641700 -409.76581 -409.76581 4.7848147e-05 -2.1769153e-05 3.4534531e-05 0.00013077906 -409.76581 0 1641800 -409.76581 -409.76581 1.0377865e-05 9.0675165e-06 1.1657952e-05 1.0408126e-05 -409.76581 0 1641900 -409.76581 -409.76581 -2.9188641e-09 1.4353258e-07 -1.2358186e-07 -2.8707313e-08 -409.76581 0 1641927 -409.76581 -409.76581 1.1651628e-07 1.9045791e-07 5.5200656e-09 1.5357087e-07 -409.76581 0 Loop time of 0.853225 on 1 procs for 746 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.761213772 -409.76580807 -409.76580807 Force two-norm initial, final = 0.918232 2.39569e-10 Force max component initial, final = 0.874289 1.6322e-10 Final line search alpha, max atom move = 1 1.6322e-10 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7133 | 0.7133 | 0.7133 | 0.0 | 83.60 Neigh | 0.035789 | 0.035789 | 0.035789 | 0.0 | 4.19 Comm | 0.026202 | 0.026202 | 0.026202 | 0.0 | 3.07 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.09 Other | | 0.07696 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1641927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641927 -409.84568 -409.84568 -375.14702 83.097079 -43.936868 -1164.6013 -409.84568 0 1642000 -409.85171 -409.85171 -2.2432551 23.28644 -32.132605 2.1163992 -409.85171 0 1642100 -409.8518 -409.8518 0.40181414 0.6953055 -0.12740318 0.63754011 -409.8518 0 1642200 -409.8518 -409.8518 0.47650875 0.7324761 0.39505112 0.30199905 -409.8518 0 1642300 -409.8518 -409.8518 -0.10026691 -0.010022012 -0.20624874 -0.084529982 -409.8518 0 1642400 -409.8518 -409.8518 0.12343905 0.17065602 0.36849367 -0.16883253 -409.8518 0 1642500 -409.8518 -409.8518 -0.0015449462 -0.014669507 -0.015182974 0.025217643 -409.8518 0 1642600 -409.8518 -409.8518 5.2010936e-05 0.014968653 -0.0074853981 -0.007327222 -409.8518 0 1642700 -409.8518 -409.8518 4.4749101e-05 -0.00017656806 -0.00095270091 0.0012635163 -409.8518 0 1642800 -409.8518 -409.8518 -1.306435e-07 -4.2672047e-07 9.7658938e-08 -6.286898e-08 -409.8518 0 1642816 -409.8518 -409.8518 -2.6229121e-07 -8.2112147e-08 -4.252135e-07 -2.7954798e-07 -409.8518 0 Loop time of 1.00752 on 1 procs for 889 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.845678902 -409.851801694 -409.851801694 Force two-norm initial, final = 1.04474 4.43332e-10 Force max component initial, final = 0.998212 3.6434e-10 Final line search alpha, max atom move = 1 3.6434e-10 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83619 | 0.83619 | 0.83619 | 0.0 | 82.99 Neigh | 0.048735 | 0.048735 | 0.048735 | 0.0 | 4.84 Comm | 0.030739 | 0.030739 | 0.030739 | 0.0 | 3.05 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.09 Other | | 0.09074 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1642816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642816 -409.94268 -409.94268 -422.31007 42.573927 -41.475039 -1268.0291 -409.94268 0 1642900 -409.95008 -409.95008 39.477024 65.246135 37.748179 15.436758 -409.95008 0 1643000 -409.95015 -409.95015 -11.84666 -14.174981 -8.9675169 -12.397481 -409.95015 0 1643100 -409.95015 -409.95015 0.22254499 -0.14786437 0.92478548 -0.10928616 -409.95015 0 1643184 -409.95015 -409.95015 -0.0048684898 0.006464303 0.027665045 -0.048734818 -409.95015 0 Loop time of 0.43964 on 1 procs for 368 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.942676192 -409.950154909 -409.950154909 Force two-norm initial, final = 1.13701 5.29045e-05 Force max component initial, final = 1.08646 4.17628e-05 Final line search alpha, max atom move = 1 4.17628e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34623 | 0.34623 | 0.34623 | 0.0 | 78.75 Neigh | 0.041377 | 0.041377 | 0.041377 | 0.0 | 9.41 Comm | 0.014142 | 0.014142 | 0.014142 | 0.0 | 3.22 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.09 Other | | 0.03744 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 169.879 Neighbor list builds = 81 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 : 1643184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643184 -410.05049 -410.05049 -433.18277 27.406628 -14.152746 -1312.8022 -410.05049 0 1643200 -410.05771 -410.05771 16.854005 -8.7723284 56.8531 2.4812443 -410.05771 0 1643300 -410.05878 -410.05878 -3.4028065 3.198677 -8.8178736 -4.5892227 -410.05878 0 1643400 -410.05879 -410.05879 -0.93868128 4.0554585 -5.409223 -1.4622794 -410.05879 0 1643500 -410.05879 -410.05879 0.37687731 0.25905324 0.42420493 0.44737375 -410.05879 0 1643600 -410.05879 -410.05879 0.015562615 0.017570396 0.011947413 0.017170034 -410.05879 0 1643700 -410.05879 -410.05879 2.8176782e-06 -1.7162361e-06 9.5282575e-06 6.4101311e-07 -410.05879 0 1643711 -410.05879 -410.05879 -3.2073531e-05 -0.00019996775 7.2985312e-05 3.0761847e-05 -410.05879 0 Loop time of 0.62433 on 1 procs for 527 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.050494696 -410.058789821 -410.058789821 Force two-norm initial, final = 1.17874 1.88985e-07 Force max component initial, final = 1.12437 1.71165e-07 Final line search alpha, max atom move = 1 1.71165e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51582 | 0.51582 | 0.51582 | 0.0 | 82.62 Neigh | 0.03232 | 0.03232 | 0.03232 | 0.0 | 5.18 Comm | 0.019083 | 0.019083 | 0.019083 | 0.0 | 3.06 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.09 Other | | 0.05639 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 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 : 1643711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643711 -410.1646 -410.1646 -409.62926 21.763943 37.583876 -1288.2356 -410.1646 0 1643800 -410.17286 -410.17286 -3.0421093 -3.0187489 7.00117 -13.108749 -410.17286 0 1643900 -410.17294 -410.17294 -0.36650512 0.40702194 0.97460021 -2.4811375 -410.17294 0 1644000 -410.17294 -410.17294 -0.093870067 2.0102069 -2.8122185 0.52040142 -410.17294 0 1644100 -410.17294 -410.17294 -0.0038820856 -0.068390434 0.066849023 -0.010104845 -410.17294 0 1644200 -410.17294 -410.17294 -3.7391887e-05 -0.0002172443 -7.6435612e-05 0.00018150425 -410.17294 0 1644300 -410.17294 -410.17294 -1.9362943e-06 -3.3914219e-05 -4.8225168e-06 3.2927853e-05 -410.17294 0 1644400 -410.17294 -410.17294 -2.8758004e-07 1.1402771e-07 -5.4538612e-07 -4.3138169e-07 -410.17294 0 1644444 -410.17294 -410.17294 -3.6665311e-09 -3.9072841e-09 -5.3394215e-09 -1.7528878e-09 -410.17294 0 Loop time of 0.828019 on 1 procs for 733 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.164604618 -410.172939184 -410.172939184 Force two-norm initial, final = 1.16021 1.61852e-11 Force max component initial, final = 1.1029 4.56951e-12 Final line search alpha, max atom move = 1 4.56951e-12 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6801 | 0.6801 | 0.6801 | 0.0 | 82.14 Neigh | 0.048477 | 0.048477 | 0.048477 | 0.0 | 5.85 Comm | 0.025744 | 0.025744 | 0.025744 | 0.0 | 3.11 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.09 Other | | 0.07274 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1644444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644444 -410.27808 -410.27808 -363.57405 -0.00121082 102.73903 -1193.46 -410.27808 0 1644500 -410.28541 -410.28541 11.173179 11.876082 12.545412 9.098042 -410.28541 0 1644600 -410.28561 -410.28561 -5.7623886 -2.3151124 -11.742781 -3.2292724 -410.28561 0 1644700 -410.28562 -410.28562 -0.50188865 -1.2797249 -1.6633301 1.437389 -410.28562 0 1644800 -410.28562 -410.28562 1.0078673 1.0229944 1.0039039 0.99670356 -410.28562 0 1644900 -410.28562 -410.28562 0.049870019 0.40580155 0.12746717 -0.38365867 -410.28562 0 1645000 -410.28562 -410.28562 0.019719291 0.031509172 -0.028571357 0.056220058 -410.28562 0 1645100 -410.28562 -410.28562 0.00033606606 0.0057109938 0.00058580783 -0.0052886035 -410.28562 0 1645200 -410.28562 -410.28562 0.00011578911 -0.00045318796 0.00058487202 0.00021568327 -410.28562 0 1645300 -410.28562 -410.28562 8.7170808e-08 1.3100317e-07 5.8772014e-08 7.1737243e-08 -410.28562 0 1645355 -410.28562 -410.28562 4.2201252e-09 2.1451014e-08 1.3376083e-08 -2.2166722e-08 -410.28562 0 Loop time of 0.999661 on 1 procs for 911 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.278082765 -410.285623536 -410.285623536 Force two-norm initial, final = 1.08166 2.90624e-11 Force max component initial, final = 1.02139 1.89757e-11 Final line search alpha, max atom move = 1 1.89757e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82628 | 0.82628 | 0.82628 | 0.0 | 82.66 Neigh | 0.052941 | 0.052941 | 0.052941 | 0.0 | 5.30 Comm | 0.030671 | 0.030671 | 0.030671 | 0.0 | 3.07 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.09 Other | | 0.08865 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645355 -410.38267 -410.38267 -304.23138 -48.978519 170.709 -1034.4246 -410.38267 0 1645400 -410.38851 -410.38851 21.943532 10.106052 25.53883 30.185713 -410.38851 0 1645500 -410.38868 -410.38868 1.2741986 -2.4268747 -0.81428529 7.0637557 -410.38868 0 1645600 -410.38869 -410.38869 5.8367641 1.8963827 9.6003615 6.013548 -410.38869 0 1645700 -410.38869 -410.38869 0.060437907 0.17143901 -0.13904428 0.14891899 -410.38869 0 1645783 -410.38869 -410.38869 0.0053678936 -0.012145315 0.01540429 0.012844706 -410.38869 0 Loop time of 0.515495 on 1 procs for 428 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.382668258 -410.388686405 -410.388686405 Force two-norm initial, final = 0.950394 2.08712e-05 Force max component initial, final = 0.885021 1.31745e-05 Final line search alpha, max atom move = 1 1.31745e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41854 | 0.41854 | 0.41854 | 0.0 | 81.19 Neigh | 0.034369 | 0.034369 | 0.034369 | 0.0 | 6.67 Comm | 0.016083 | 0.016083 | 0.016083 | 0.0 | 3.12 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.09 Other | | 0.04598 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 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 : 1645783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645783 -410.47007 -410.47007 -236.53633 -121.42291 234.43528 -822.62136 -410.47007 0 1645800 -410.47368 -410.47368 25.860532 25.520886 15.427116 36.633596 -410.47368 0 1645900 -410.47412 -410.47412 -0.99438855 -0.930132 -1.0969317 -0.95610199 -410.47412 0 1646000 -410.47413 -410.47413 1.0320163 -0.010256012 2.1505958 0.95570911 -410.47413 0 1646100 -410.47413 -410.47413 0.43512222 0.80423198 -0.018193534 0.51932823 -410.47413 0 1646200 -410.47413 -410.47413 -0.0032571559 0.23014296 -0.16510751 -0.074806915 -410.47413 0 1646300 -410.47413 -410.47413 0.00052000395 0.00036293844 0.00089645089 0.00030062253 -410.47413 0 1646400 -410.47413 -410.47413 5.6002666e-07 2.0696005e-06 -1.9743698e-06 1.5848494e-06 -410.47413 0 1646476 -410.47413 -410.47413 -3.8267422e-08 -2.3674939e-07 7.1513122e-08 5.0434001e-08 -410.47413 0 Loop time of 0.777907 on 1 procs for 693 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.470070384 -410.474127089 -410.474127089 Force two-norm initial, final = 0.782474 2.70989e-10 Force max component initial, final = 0.703641 2.02464e-10 Final line search alpha, max atom move = 1 2.02464e-10 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64781 | 0.64781 | 0.64781 | 0.0 | 83.28 Neigh | 0.03496 | 0.03496 | 0.03496 | 0.0 | 4.49 Comm | 0.023528 | 0.023528 | 0.023528 | 0.0 | 3.02 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.10 Other | | 0.07074 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19762 ave 19762 max 19762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19762 Ave neighs/atom = 170.362 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 : 1646476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646476 -410.53355 -410.53355 -163.43472 -204.93467 289.41226 -574.78175 -410.53355 0 1646500 -410.53552 -410.53552 -49.806086 -44.681095 -32.04502 -72.692144 -410.53552 0 1646600 -410.53567 -410.53567 2.4094826 1.235802 3.240433 2.7522127 -410.53567 0 1646700 -410.53567 -410.53567 -0.6885356 0.68051031 -1.9059711 -0.840146 -410.53567 0 1646800 -410.53567 -410.53567 -0.16341857 -0.091370546 -0.26340365 -0.1354815 -410.53567 0 1646900 -410.53567 -410.53567 0.051572168 0.044210437 0.058875937 0.051630131 -410.53567 0 1647000 -410.53567 -410.53567 -0.00027303359 4.7809028e-05 -0.00019952513 -0.00066738467 -410.53567 0 1647100 -410.53567 -410.53567 1.407915e-05 1.6495176e-05 2.8657368e-06 2.2876538e-05 -410.53567 0 1647200 -410.53567 -410.53567 1.926073e-07 -1.3796751e-07 4.112951e-07 3.0449433e-07 -410.53567 0 1647300 -410.53567 -410.53567 -5.1225098e-08 -3.3907284e-08 -4.1694838e-08 -7.8073172e-08 -410.53567 0 1647337 -410.53567 -410.53567 1.0104626e-08 1.2982224e-08 6.8177633e-09 1.0513892e-08 -410.53567 0 Loop time of 0.9289 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 = -410.533545607 -410.535672648 -410.535672648 Force two-norm initial, final = 0.606887 1.81555e-11 Force max component initial, final = 0.491559 1.11021e-11 Final line search alpha, max atom move = 1 1.11021e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77948 | 0.77948 | 0.77948 | 0.0 | 83.91 Neigh | 0.035963 | 0.035963 | 0.035963 | 0.0 | 3.87 Comm | 0.027908 | 0.027908 | 0.027908 | 0.0 | 3.00 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.09 Other | | 0.08453 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19738 ave 19738 max 19738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19738 Ave neighs/atom = 170.155 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 : 1647337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647337 -410.56952 -410.56952 -88.684588 -284.41384 332.70898 -314.3489 -410.56952 0 1647400 -410.57024 -410.57024 5.7446587 4.0763632 8.8777273 4.2798854 -410.57024 0 1647500 -410.57025 -410.57025 -1.0841169 -1.4537867 -1.5191833 -0.27938087 -410.57025 0 1647600 -410.57025 -410.57025 -0.49382019 -0.60733036 -0.57268743 -0.30144277 -410.57025 0 1647700 -410.57025 -410.57025 -0.0092571331 -0.037102317 -0.026581291 0.035912209 -410.57025 0 1647800 -410.57025 -410.57025 -0.00022209598 0.0060238722 0.001522601 -0.0082127611 -410.57025 0 1647900 -410.57025 -410.57025 -4.1240974e-05 -3.7215637e-06 -2.6322596e-05 -9.3678763e-05 -410.57025 0 1648000 -410.57025 -410.57025 -1.1399359e-05 -1.0233474e-05 -1.3111185e-05 -1.0853419e-05 -410.57025 0 1648100 -410.57025 -410.57025 1.8624504e-07 4.0872389e-08 -1.1987076e-07 6.377335e-07 -410.57025 0 1648200 -410.57025 -410.57025 -4.80103e-09 1.2968066e-11 -3.804066e-09 -1.0611992e-08 -410.57025 0 1648206 -410.57025 -410.57025 -2.7350892e-09 -1.9456968e-09 -1.1082511e-08 4.8229397e-09 -410.57025 0 Loop time of 0.968132 on 1 procs for 869 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.569515838 -410.570252012 -410.570252012 Force two-norm initial, final = 0.472964 1.06783e-11 Force max component initial, final = 0.284502 9.47323e-12 Final line search alpha, max atom move = 1 9.47323e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81872 | 0.81872 | 0.81872 | 0.0 | 84.57 Neigh | 0.030466 | 0.030466 | 0.030466 | 0.0 | 3.15 Comm | 0.028818 | 0.028818 | 0.028818 | 0.0 | 2.98 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.11 Other | | 0.0889 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648206 -410.57856 -410.57856 -20.472979 -348.12965 360.22416 -73.513442 -410.57856 0 1648300 -410.57871 -410.57871 0.41194141 1.4092368 1.2155551 -1.3889677 -410.57871 0 1648400 -410.57871 -410.57871 0.14195108 -0.71892817 1.1472887 -0.0025072565 -410.57871 0 1648500 -410.57871 -410.57871 -0.12621186 -0.34124606 0.095345261 -0.13273479 -410.57871 0 1648600 -410.57871 -410.57871 -0.0032700573 -0.16645348 0.12403887 0.032604437 -410.57871 0 1648700 -410.57871 -410.57871 -0.01542294 -0.0054986318 -0.016692473 -0.024077715 -410.57871 0 1648800 -410.57871 -410.57871 -0.00012700728 -0.00013034914 -0.00011973353 -0.00013093918 -410.57871 0 1648900 -410.57871 -410.57871 -8.2905629e-05 -0.00018070233 -0.00013928909 7.1274539e-05 -410.57871 0 1649000 -410.57871 -410.57871 1.402534e-08 5.5339652e-09 1.8137953e-08 1.8404102e-08 -410.57871 0 1649007 -410.57871 -410.57871 -3.651202e-09 6.7385607e-09 2.6628997e-09 -2.0355066e-08 -410.57871 0 Loop time of 0.856434 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 = -410.578560839 -410.578709558 -410.578709558 Force two-norm initial, final = 0.434123 1.96069e-11 Force max component initial, final = 0.30801 1.7405e-11 Final line search alpha, max atom move = 1 1.7405e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74719 | 0.74719 | 0.74719 | 0.0 | 87.24 Neigh | 0.0025713 | 0.0025713 | 0.0025713 | 0.0 | 0.30 Comm | 0.024538 | 0.024538 | 0.024538 | 0.0 | 2.87 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.10 Other | | 0.08107 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1649007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649007 -410.56506 -410.56506 32.350736 -388.43948 368.21958 117.27212 -410.56506 0 1649100 -410.56527 -410.56527 -3.8504432 -1.8618829 -0.35744009 -9.3320068 -410.56527 0 1649200 -410.56527 -410.56527 -0.94761605 -1.0199815 -1.7033985 -0.11946812 -410.56527 0 1649300 -410.56527 -410.56527 -0.93983005 -1.3426926 0.66291264 -2.1397102 -410.56527 0 1649400 -410.56527 -410.56527 -0.020676355 0.0015891247 -0.02284 -0.040778188 -410.56527 0 1649500 -410.56527 -410.56527 -0.014236349 -0.024158855 -0.015724927 -0.0028252654 -410.56527 0 1649600 -410.56527 -410.56527 1.8245921e-06 -3.3618609e-06 -3.0135144e-05 3.8970782e-05 -410.56527 0 1649673 -410.56527 -410.56527 1.9581769e-07 4.0566281e-07 -6.2639149e-07 8.0818174e-07 -410.56527 0 Loop time of 0.723233 on 1 procs for 666 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.565062821 -410.565267851 -410.565267851 Force two-norm initial, final = 0.470511 1.57561e-09 Force max component initial, final = 0.33213 6.90999e-10 Final line search alpha, max atom move = 1 6.90999e-10 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62955 | 0.62955 | 0.62955 | 0.0 | 87.05 Neigh | 0.0051262 | 0.0051262 | 0.0051262 | 0.0 | 0.71 Comm | 0.02084 | 0.02084 | 0.02084 | 0.0 | 2.88 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.10 Other | | 0.06687 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649673 -410.56965 -410.56965 -12.00853 -1.1888123 7.0737035 -41.910482 -410.56965 0 1649700 -410.56966 -410.56966 -0.48583375 -0.95105397 0.34640408 -0.85285135 -410.56966 0 1649800 -410.56966 -410.56966 -0.30557746 -0.51370492 -0.27747799 -0.12554947 -410.56966 0 1649900 -410.56966 -410.56966 0.0013447088 0.0048908664 -1.9956984e-06 -0.00085474422 -410.56966 0 1650000 -410.56966 -410.56966 -1.2623258e-05 -4.9696606e-05 2.1386904e-06 9.6881424e-06 -410.56966 0 1650100 -410.56966 -410.56966 -2.4795348e-08 1.2683679e-07 7.4558749e-08 -2.7578158e-07 -410.56966 0 1650196 -410.56966 -410.56966 -7.6084867e-09 -1.1855369e-08 -8.3759323e-09 -2.5941588e-09 -410.56966 0 Loop time of 0.549823 on 1 procs for 523 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.569653549 -410.569664648 -410.569664648 Force two-norm initial, final = 0.0388552 1.40098e-11 Force max component initial, final = 0.0358359 1.01369e-11 Final line search alpha, max atom move = 1 1.01369e-11 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47883 | 0.47883 | 0.47883 | 0.0 | 87.09 Neigh | 0.003763 | 0.003763 | 0.003763 | 0.0 | 0.68 Comm | 0.015624 | 0.015624 | 0.015624 | 0.0 | 2.84 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.10 Other | | 0.05097 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 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 : 1650196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650196 -410.54061 -410.54061 64.827092 -400.3896 357.76911 237.10177 -410.54061 0 1650200 -410.54092 -410.54092 -424.96311 -614.63563 -308.87129 -351.38241 -410.54092 0 1650300 -410.54109 -410.54109 -0.59097106 -4.1304079 5.8868631 -3.5293684 -410.54109 0 1650400 -410.5411 -410.5411 -0.11755568 -0.046073608 -0.036531664 -0.27006178 -410.5411 0 1650500 -410.5411 -410.5411 -0.020784709 -0.0078827795 -0.046459869 -0.0080114791 -410.5411 0 1650600 -410.5411 -410.5411 -0.0065617541 -0.007767917 -0.0048007852 -0.0071165601 -410.5411 0 1650700 -410.5411 -410.5411 -0.00010575954 -0.0001198352 -8.9813895e-05 -0.00010762954 -410.5411 0 1650781 -410.5411 -410.5411 2.1616815e-07 2.5462272e-06 -2.7934322e-06 8.9570942e-07 -410.5411 0 Loop time of 0.632369 on 1 procs for 585 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.540606507 -410.541095367 -410.541095367 Force two-norm initial, final = 0.509072 3.44618e-09 Force max component initial, final = 0.342353 2.388e-09 Final line search alpha, max atom move = 1 2.388e-09 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54072 | 0.54072 | 0.54072 | 0.0 | 85.51 Neigh | 0.014622 | 0.014622 | 0.014622 | 0.0 | 2.31 Comm | 0.018431 | 0.018431 | 0.018431 | 0.0 | 2.91 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.09 Other | | 0.05792 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 1650781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650781 -410.50266 -410.50266 89.618551 -371.54313 326.6572 313.74158 -410.50266 0 1650800 -410.50335 -410.50335 2.5420047 2.0865918 -2.6501851 8.1896073 -410.50335 0 1650900 -410.5034 -410.5034 0.52559931 -0.78800085 0.062903702 2.3018951 -410.5034 0 1651000 -410.5034 -410.5034 0.40835634 0.24021773 0.55118037 0.43367093 -410.5034 0 1651100 -410.5034 -410.5034 0.19395676 0.10764346 0.26267159 0.21155521 -410.5034 0 1651200 -410.5034 -410.5034 -0.00067121739 -0.00673638 -0.0051605074 0.0098832352 -410.5034 0 1651300 -410.5034 -410.5034 -1.290093e-05 -1.2661582e-05 -1.4425027e-05 -1.1616181e-05 -410.5034 0 1651400 -410.5034 -410.5034 1.9477338e-08 2.8854817e-08 1.3845787e-08 1.5731409e-08 -410.5034 0 1651425 -410.5034 -410.5034 1.7300878e-09 1.5023059e-09 2.793997e-09 8.9396056e-10 -410.5034 0 Loop time of 0.686274 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 = -410.502660871 -410.503395848 -410.503395848 Force two-norm initial, final = 0.513019 4.02407e-12 Force max component initial, final = 0.317702 2.38875e-12 Final line search alpha, max atom move = 1 2.38875e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58963 | 0.58963 | 0.58963 | 0.0 | 85.92 Neigh | 0.013685 | 0.013685 | 0.013685 | 0.0 | 1.99 Comm | 0.019973 | 0.019973 | 0.019973 | 0.0 | 2.91 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.10 Other | | 0.06218 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 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 : 1651425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651425 -410.46204 -410.46204 116.17699 -284.65891 282.40363 350.78624 -410.46204 0 1651500 -410.46286 -410.46286 6.4517391 9.3034003 -9.699379 19.751196 -410.46286 0 1651600 -410.46286 -410.46286 0.13443788 -0.17889086 1.6328313 -1.0506268 -410.46286 0 1651700 -410.46286 -410.46286 -1.3472138 -1.1621257 -2.202516 -0.67699958 -410.46286 0 1651800 -410.46286 -410.46286 -0.35180598 -0.48304025 -0.18482708 -0.38755061 -410.46286 0 1651900 -410.46286 -410.46286 -0.0022173233 -0.001401986 -0.00328135 -0.0019686339 -410.46286 0 1652000 -410.46286 -410.46286 -0.00015826332 -0.00045352306 8.5694258e-05 -0.00010696117 -410.46286 0 1652100 -410.46286 -410.46286 -2.8346894e-07 -6.7028878e-08 -7.9383362e-07 1.0455662e-08 -410.46286 0 1652163 -410.46286 -410.46286 -7.7543147e-09 -1.0739646e-08 -1.1954205e-08 -5.6909274e-10 -410.46286 0 Loop time of 0.816765 on 1 procs for 738 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.462043389 -410.46286095 -410.46286095 Force two-norm initial, final = 0.470899 2.24157e-11 Force max component initial, final = 0.299973 1.02219e-11 Final line search alpha, max atom move = 1 1.02219e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69094 | 0.69094 | 0.69094 | 0.0 | 84.60 Neigh | 0.026761 | 0.026761 | 0.026761 | 0.0 | 3.28 Comm | 0.024239 | 0.024239 | 0.024239 | 0.0 | 2.97 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.09 Other | | 0.0739 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652163 -410.42383 -410.42383 147.14135 -144.88291 230.28328 356.02367 -410.42383 0 1652200 -410.42455 -410.42455 5.3199042 5.2841507 5.884973 4.790589 -410.42455 0 1652300 -410.42457 -410.42457 -2.118482 -7.7476511 2.8471362 -1.454931 -410.42457 0 1652400 -410.42458 -410.42458 -0.052906996 -0.14230093 0.17241238 -0.18883244 -410.42458 0 1652500 -410.42458 -410.42458 -0.046247914 0.030921626 -0.077335619 -0.09232975 -410.42458 0 1652570 -410.42458 -410.42458 2.8403757e-05 -0.00010356331 -1.7470122e-05 0.00020624471 -410.42458 0 Loop time of 0.458438 on 1 procs for 407 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 = -410.423828698 -410.424575245 -410.424575245 Force two-norm initial, final = 0.399796 1.21477e-06 Force max component initial, final = 0.304477 2.83411e-07 Final line search alpha, max atom move = 1 2.83411e-07 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38038 | 0.38038 | 0.38038 | 0.0 | 82.97 Neigh | 0.022999 | 0.022999 | 0.022999 | 0.0 | 5.02 Comm | 0.013926 | 0.013926 | 0.013926 | 0.0 | 3.04 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.09 Other | | 0.04062 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19738 ave 19738 max 19738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19738 Ave neighs/atom = 170.155 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 : 1652570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652570 -410.39179 -410.39179 165.6234 -2.2615563 172.27485 326.85692 -410.39179 0 1652600 -410.39231 -410.39231 -3.2243024 -20.492231 16.457086 -5.6377626 -410.39231 0 1652700 -410.39235 -410.39235 1.0811489 2.1037288 1.2226291 -0.082911024 -410.39235 0 1652800 -410.39235 -410.39235 0.84700452 0.98583773 1.4529058 0.10227 -410.39235 0 1652900 -410.39235 -410.39235 0.23039779 -0.25447771 0.44361789 0.50205319 -410.39235 0 1652959 -410.39235 -410.39235 0.00014298186 0.0064789408 0.0042733375 -0.010323333 -410.39235 0 Loop time of 0.439691 on 1 procs for 389 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.391785749 -410.392345511 -410.392345511 Force two-norm initial, final = 0.33059 1.12377e-05 Force max component initial, final = 0.279564 8.82956e-06 Final line search alpha, max atom move = 1 8.82956e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36732 | 0.36732 | 0.36732 | 0.0 | 83.54 Neigh | 0.019127 | 0.019127 | 0.019127 | 0.0 | 4.35 Comm | 0.01322 | 0.01322 | 0.01322 | 0.0 | 3.01 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.09 Other | | 0.03953 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652959 -410.36884 -410.36884 147.19257 77.831678 107.54965 256.19637 -410.36884 0 1653000 -410.36913 -410.36913 6.9884745 -2.850273 14.086025 9.7296711 -410.36913 0 1653100 -410.36914 -410.36914 -1.5293479 -4.2722098 0.42721585 -0.74304981 -410.36914 0 1653200 -410.36914 -410.36914 -0.033141882 0.022800336 -0.052661197 -0.069564784 -410.36914 0 1653300 -410.36914 -410.36914 -0.006658983 -0.00066807627 -0.013579696 -0.005729177 -410.36914 0 1653400 -410.36914 -410.36914 4.1590547e-05 6.7334453e-05 1.2997541e-05 4.4439648e-05 -410.36914 0 1653500 -410.36914 -410.36914 -5.048098e-08 6.9582323e-08 -2.7690746e-07 5.5882195e-08 -410.36914 0 1653599 -410.36914 -410.36914 -6.8980071e-09 -1.1816172e-08 -3.3904167e-08 2.5026317e-08 -410.36914 0 Loop time of 0.719732 on 1 procs for 640 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.368838734 -410.369142239 -410.369142239 Force two-norm initial, final = 0.256205 3.77705e-11 Force max component initial, final = 0.219154 2.9006e-11 Final line search alpha, max atom move = 1 2.9006e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61304 | 0.61304 | 0.61304 | 0.0 | 85.18 Neigh | 0.017931 | 0.017931 | 0.017931 | 0.0 | 2.49 Comm | 0.021513 | 0.021513 | 0.021513 | 0.0 | 2.99 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.10 Other | | 0.06643 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1653599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653599 -410.3572 -410.3572 82.707005 66.413979 35.787194 145.91984 -410.3572 0 1653600 -410.3572 -410.3572 -21.577557 -27.974572 -49.038922 12.280823 -410.3572 0 1653700 -410.35727 -410.35727 0.80820597 -2.4392765 3.2348178 1.6290766 -410.35727 0 1653800 -410.35727 -410.35727 1.2848841 0.97364765 1.2675425 1.6134621 -410.35727 0 1653900 -410.35727 -410.35727 -0.27075775 -1.0743916 0.073829819 0.18828857 -410.35727 0 1654000 -410.35728 -410.35728 -0.088956499 -0.037899398 -0.14279691 -0.086173191 -410.35728 0 1654049 -410.35728 -410.35728 -0.038477985 -0.019693781 -0.055556704 -0.040183471 -410.35728 0 Loop time of 0.506084 on 1 procs for 450 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 = -410.357197198 -410.357275018 -410.357275018 Force two-norm initial, final = 0.144002 7.2566e-05 Force max component initial, final = 0.124836 4.75338e-05 Final line search alpha, max atom move = 1 4.75338e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43554 | 0.43554 | 0.43554 | 0.0 | 86.06 Neigh | 0.0079362 | 0.0079362 | 0.0079362 | 0.0 | 1.57 Comm | 0.014731 | 0.014731 | 0.014731 | 0.0 | 2.91 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.10 Other | | 0.04726 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1654049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654049 -410.35758 -410.35758 -8.6181505 1.7767877 -39.138407 11.507167 -410.35758 0 1654100 -410.35759 -410.35759 -0.10578282 -0.93579575 2.846869 -2.2284217 -410.35759 0 1654200 -410.35759 -410.35759 0.07534819 -1.0938148 0.79732328 0.52253609 -410.35759 0 1654300 -410.35759 -410.35759 0.22510046 0.6805738 -0.22979028 0.22451785 -410.35759 0 1654400 -410.35759 -410.35759 0.15562323 0.0069403941 0.29411001 0.16581928 -410.35759 0 1654444 -410.35759 -410.35759 0.00083763556 0.0045104916 -0.00061039145 -0.0013871935 -410.35759 0 Loop time of 0.434948 on 1 procs for 395 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.357576201 -410.357593913 -410.357593913 Force two-norm initial, final = 0.0402096 6.30403e-06 Force max component initial, final = 0.0334854 3.85898e-06 Final line search alpha, max atom move = 1 3.85898e-06 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37854 | 0.37854 | 0.37854 | 0.0 | 87.03 Neigh | 0.0027068 | 0.0027068 | 0.0027068 | 0.0 | 0.62 Comm | 0.012379 | 0.012379 | 0.012379 | 0.0 | 2.85 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.10 Other | | 0.04081 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1654444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654444 -410.36876 -410.36876 -92.955017 -39.551783 -110.56279 -128.75048 -410.36876 0 1654500 -410.36892 -410.36892 -3.0173249 -1.8868078 -5.8437212 -1.3214458 -410.36892 0 1654600 -410.36892 -410.36892 -1.5395868 -3.1851344 -0.24913835 -1.1844878 -410.36892 0 1654700 -410.36892 -410.36892 -1.4599563 -0.29203424 -3.6192879 -0.4685468 -410.36892 0 1654800 -410.36892 -410.36892 0.41930991 -0.3876152 0.081986213 1.5635587 -410.36892 0 1654900 -410.36892 -410.36892 -0.12437365 0.09371705 -0.0089826986 -0.45785531 -410.36892 0 1655000 -410.36892 -410.36892 -0.026858742 -0.029047026 -0.048014245 -0.0035149557 -410.36892 0 1655100 -410.36892 -410.36892 -0.027338767 0.058314982 -0.068861915 -0.071469368 -410.36892 0 1655167 -410.36892 -410.36892 0.02029147 0.029302338 0.021730353 0.0098417189 -410.36892 0 Loop time of 0.816983 on 1 procs for 723 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.368756052 -410.368924519 -410.368924519 Force two-norm initial, final = 0.159551 3.85176e-05 Force max component initial, final = 0.110154 2.50683e-05 Final line search alpha, max atom move = 1 2.50683e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71012 | 0.71012 | 0.71012 | 0.0 | 86.92 Neigh | 0.0068648 | 0.0068648 | 0.0068648 | 0.0 | 0.84 Comm | 0.023187 | 0.023187 | 0.023187 | 0.0 | 2.84 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.10 Other | | 0.07587 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1655167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655167 -410.38865 -410.38865 -147.65212 -5.3256457 -175.01519 -262.61552 -410.38865 0 1655200 -410.3891 -410.3891 1.4786535 -6.4658488 -0.53018502 11.431994 -410.3891 0 1655300 -410.38912 -410.38912 -0.64317389 -0.54284162 -0.70502172 -0.68165832 -410.38912 0 1655400 -410.38912 -410.38912 -0.17044497 -0.11038709 -0.21402868 -0.18691914 -410.38912 0 1655500 -410.38912 -410.38912 -0.086926039 -0.15324848 -0.032316701 -0.075212932 -410.38912 0 1655600 -410.38912 -410.38912 0.0017418972 0.0035254387 -0.0038346278 0.0055348808 -410.38912 0 1655700 -410.38912 -410.38912 8.6161356e-06 1.9962345e-05 6.9160948e-06 -1.0300334e-06 -410.38912 0 1655723 -410.38912 -410.38912 -1.2060386e-07 2.0178281e-06 -3.9641596e-06 1.58452e-06 -410.38912 0 Loop time of 0.62622 on 1 procs for 556 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 = -410.388650133 -410.389115421 -410.389115421 Force two-norm initial, final = 0.284078 4.29631e-09 Force max component initial, final = 0.224667 3.39105e-09 Final line search alpha, max atom move = 1 3.39105e-09 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53463 | 0.53463 | 0.53463 | 0.0 | 85.37 Neigh | 0.013845 | 0.013845 | 0.013845 | 0.0 | 2.21 Comm | 0.018299 | 0.018299 | 0.018299 | 0.0 | 2.92 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.10 Other | | 0.05872 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1655723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655723 -410.41533 -410.41533 -174.95964 88.704903 -233.70232 -379.88151 -410.41533 0 1655800 -410.41614 -410.41614 -5.3609644 -14.319476 9.5499708 -11.313388 -410.41614 0 1655900 -410.41615 -410.41615 -1.8901549 0.6329161 -3.9167635 -2.3866174 -410.41615 0 1656000 -410.41615 -410.41615 2.1686237 1.7285893 0.83109271 3.9461891 -410.41615 0 1656100 -410.41615 -410.41615 0.060262032 -0.66069477 0.68061924 0.16086162 -410.41615 0 1656200 -410.41615 -410.41615 0.061622553 0.52976687 -0.38546453 0.040565328 -410.41615 0 1656300 -410.41615 -410.41615 0.031524731 0.05960523 0.0084380059 0.026530957 -410.41615 0 1656400 -410.41615 -410.41615 0.0023257421 0.0055667123 0.0051549271 -0.003744413 -410.41615 0 1656500 -410.41615 -410.41615 -5.888807e-08 -8.0969948e-07 -7.73214e-08 7.1035667e-07 -410.41615 0 1656600 -410.41615 -410.41615 6.5514055e-08 -2.4572596e-08 1.5902651e-07 6.2088254e-08 -410.41615 0 1656657 -410.41615 -410.41615 -3.4289837e-09 -5.557262e-09 -1.6385549e-09 -3.0911341e-09 -410.41615 0 Loop time of 1.05226 on 1 procs for 934 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.415334496 -410.416151925 -410.416151925 Force two-norm initial, final = 0.404339 7.14557e-12 Force max component initial, final = 0.324949 4.75247e-12 Final line search alpha, max atom move = 1 4.75247e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89645 | 0.89645 | 0.89645 | 0.0 | 85.19 Neigh | 0.029197 | 0.029197 | 0.029197 | 0.0 | 2.77 Comm | 0.030905 | 0.030905 | 0.030905 | 0.0 | 2.94 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 0.10 Other | | 0.09443 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656657 -410.44661 -410.44661 -183.34589 195.11016 -287.79725 -457.35058 -410.44661 0 1656700 -410.44763 -410.44763 -15.770829 -13.860142 -0.067620918 -33.384722 -410.44763 0 1656800 -410.4477 -410.4477 3.8850409 -7.5555652 9.0111696 10.199518 -410.4477 0 1656900 -410.4477 -410.4477 0.96826332 1.3972057 1.8925713 -0.38498705 -410.4477 0 1657000 -410.4477 -410.4477 0.30237406 0.26315652 0.066278587 0.57768708 -410.4477 0 1657100 -410.4477 -410.4477 0.063606753 0.34076052 0.10630574 -0.256246 -410.4477 0 1657200 -410.4477 -410.4477 0.10235256 0.17751815 0.037804943 0.091734575 -410.4477 0 1657300 -410.4477 -410.4477 0.0031873607 0.0086671975 0.012603236 -0.011708352 -410.4477 0 1657400 -410.4477 -410.4477 0.0023143365 0.0027026089 0.002000579 0.0022398217 -410.4477 0 1657500 -410.4477 -410.4477 -1.8710007e-06 -1.8463895e-06 -1.7840015e-06 -1.9826113e-06 -410.4477 0 1657600 -410.4477 -410.4477 -2.5701978e-08 -1.1550238e-08 -3.9295052e-08 -2.6260644e-08 -410.4477 0 1657620 -410.4477 -410.4477 -1.9066296e-09 -1.9111425e-09 -3.3693434e-09 -4.3940284e-10 -410.4477 0 Loop time of 1.10567 on 1 procs for 963 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.446610584 -410.447702503 -410.447702503 Force two-norm initial, final = 0.506207 5.00703e-12 Force max component initial, final = 0.39116 2.88159e-12 Final line search alpha, max atom move = 1 2.88159e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93747 | 0.93747 | 0.93747 | 0.0 | 84.79 Neigh | 0.033496 | 0.033496 | 0.033496 | 0.0 | 3.03 Comm | 0.032625 | 0.032625 | 0.032625 | 0.0 | 2.95 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.10 Other | | 0.1008 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1657620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657620 -410.47873 -410.47873 -172.75928 279.85098 -335.23584 -462.89299 -410.47873 0 1657700 -410.47982 -410.47982 -5.4185162 -20.645788 -1.6687187 6.0589581 -410.47982 0 1657800 -410.47983 -410.47983 -0.025528041 -0.13505043 -0.088044928 0.14651124 -410.47983 0 1657900 -410.47983 -410.47983 -0.0050715735 -0.21077132 0.12876457 0.066792029 -410.47983 0 1658000 -410.47983 -410.47983 8.2746022e-06 1.295825e-05 -0.0001739537 0.00018581926 -410.47983 0 1658100 -410.47983 -410.47983 -4.2740068e-08 -1.2938412e-07 -7.6212847e-08 7.737676e-08 -410.47983 0 1658112 -410.47983 -410.47983 -1.5800663e-08 9.6607352e-09 -2.6203426e-08 -3.0859298e-08 -410.47983 0 Loop time of 0.570184 on 1 procs for 492 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.478730555 -410.479833362 -410.479833362 Force two-norm initial, final = 0.556925 3.80919e-11 Force max component initial, final = 0.395839 2.63919e-11 Final line search alpha, max atom move = 1 2.63919e-11 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47142 | 0.47142 | 0.47142 | 0.0 | 82.68 Neigh | 0.030098 | 0.030098 | 0.030098 | 0.0 | 5.28 Comm | 0.017282 | 0.017282 | 0.017282 | 0.0 | 3.03 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.09 Other | | 0.05075 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658112 -410.50558 -410.50558 -135.17962 337.91276 -370.65279 -372.79883 -410.50558 0 1658200 -410.50634 -410.50634 1.9025597 -6.1154728 10.680752 1.1423996 -410.50634 0 1658300 -410.50635 -410.50635 0.081882124 0.23169537 0.406295 -0.392344 -410.50635 0 1658400 -410.50635 -410.50635 0.043256108 0.18274231 0.06014548 -0.11311946 -410.50635 0 1658500 -410.50635 -410.50635 -0.00092988732 -0.0049330911 -1.0626686e-05 0.0021540559 -410.50635 0 1658600 -410.50635 -410.50635 -0.00047845263 -0.0019184458 0.0021623926 -0.0016793047 -410.50635 0 1658700 -410.50635 -410.50635 -0.00078062011 -0.0018399932 -0.0003585374 -0.00014332973 -410.50635 0 1658800 -410.50635 -410.50635 -1.5163346e-05 -2.666503e-05 -1.8556278e-06 -1.696938e-05 -410.50635 0 1658900 -410.50635 -410.50635 -1.5349818e-07 -1.2086611e-07 -2.7751994e-07 -6.2108491e-08 -410.50635 0 1658958 -410.50635 -410.50635 4.8066195e-08 7.7151601e-08 2.4036921e-08 4.3010062e-08 -410.50635 0 Loop time of 0.91493 on 1 procs for 846 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.505579758 -410.506345798 -410.506345798 Force two-norm initial, final = 0.54277 7.911e-11 Force max component initial, final = 0.318749 6.59363e-11 Final line search alpha, max atom move = 1 6.59363e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77931 | 0.77931 | 0.77931 | 0.0 | 85.18 Neigh | 0.026149 | 0.026149 | 0.026149 | 0.0 | 2.86 Comm | 0.026707 | 0.026707 | 0.026707 | 0.0 | 2.92 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.10 Other | | 0.08174 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658958 -410.51931 -410.51931 -64.466485 375.64205 -387.64528 -181.39622 -410.51931 0 1659000 -410.51958 -410.51958 -2.8387376 -4.77689 -5.9463699 2.2070471 -410.51958 0 1659100 -410.5196 -410.5196 1.325846 2.1451319 0.68469937 1.1477066 -410.5196 0 1659200 -410.5196 -410.5196 0.0083639844 0.013597448 0.077113731 -0.065619226 -410.5196 0 1659300 -410.5196 -410.5196 0.01170476 0.014635308 0.0045770626 0.015901911 -410.5196 0 1659400 -410.5196 -410.5196 5.9155243e-06 1.4924101e-05 1.7687989e-05 -1.4865517e-05 -410.5196 0 1659500 -410.5196 -410.5196 -3.4590196e-08 -3.9181047e-08 -3.6801305e-08 -2.7788237e-08 -410.5196 0 1659577 -410.5196 -410.5196 -1.3726324e-09 4.9378287e-10 -4.0941511e-09 -5.1752884e-10 -410.5196 0 Loop time of 0.692332 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 = -410.519309087 -410.519600332 -410.519600332 Force two-norm initial, final = 0.489389 4.03484e-12 Force max component initial, final = 0.331405 3.50102e-12 Final line search alpha, max atom move = 1 3.50102e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58884 | 0.58884 | 0.58884 | 0.0 | 85.05 Neigh | 0.019629 | 0.019629 | 0.019629 | 0.0 | 2.84 Comm | 0.020258 | 0.020258 | 0.020258 | 0.0 | 2.93 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.09 Other | | 0.06285 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 1659577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659577 -410.5122 -410.5122 33.969196 384.79731 -381.6314 98.741675 -410.5122 0 1659600 -410.51239 -410.51239 -7.2785039 24.780352 -14.397775 -32.218088 -410.51239 0 1659700 -410.51239 -410.51239 2.9875669 2.5741231 1.5755835 4.8129941 -410.51239 0 1659800 -410.5124 -410.5124 2.3483033 1.2219612 2.5150846 3.3078642 -410.5124 0 1659900 -410.5124 -410.5124 1.1103462 1.7793917 0.98749033 0.56415651 -410.5124 0 1660000 -410.5124 -410.5124 1.3143082 -0.64573085 2.2525767 2.3360788 -410.5124 0 1660100 -410.5124 -410.5124 0.11536732 0.10957188 0.064032849 0.17249724 -410.5124 0 1660200 -410.5124 -410.5124 0.46559028 -0.17753165 0.44377716 1.1305253 -410.5124 0 1660300 -410.5124 -410.5124 -0.019603918 -0.10913749 0.043417416 0.0069083187 -410.5124 0 1660389 -410.5124 -410.5124 -0.00022593668 0.0046388486 -0.00037211492 -0.0049445437 -410.5124 0 Loop time of 0.870354 on 1 procs for 812 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.512201014 -410.512397712 -410.512397712 Force two-norm initial, final = 0.47227 6.58914e-06 Force max component initial, final = 0.328952 4.22684e-06 Final line search alpha, max atom move = 1 4.22684e-06 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75773 | 0.75773 | 0.75773 | 0.0 | 87.06 Neigh | 0.0079126 | 0.0079126 | 0.0079126 | 0.0 | 0.91 Comm | 0.024809 | 0.024809 | 0.024809 | 0.0 | 2.85 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.10 Other | | 0.07891 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1660389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660389 -410.47922 -410.47922 149.07958 360.08472 -351.10738 438.2614 -410.47922 0 1660400 -410.48006 -410.48006 14.344217 10.574967 20.825244 11.632441 -410.48006 0 1660500 -410.48027 -410.48027 -0.20480028 0.13843164 -0.92997772 0.17714524 -410.48027 0 1660600 -410.48028 -410.48028 0.43149563 0.67836602 0.10847348 0.5076474 -410.48028 0 1660700 -410.48028 -410.48028 0.01811834 0.017402237 -0.021268708 0.05822149 -410.48028 0 1660800 -410.48028 -410.48028 -0.12841202 -0.15128191 -0.061623533 -0.17233062 -410.48028 0 1660900 -410.48028 -410.48028 -0.00098667731 -0.0015585256 -0.00077605177 -0.0006254546 -410.48028 0 1661000 -410.48028 -410.48028 -2.9637185e-06 0.00011067283 -2.2925953e-05 -9.6638035e-05 -410.48028 0 1661100 -410.48028 -410.48028 1.9510275e-08 1.7795578e-07 -1.5911998e-07 3.9695029e-08 -410.48028 0 1661200 -410.48028 -410.48028 -8.1038278e-10 -3.2893893e-09 2.7281821e-09 -1.8699412e-09 -410.48028 0 1661246 -410.48028 -410.48028 1.4287554e-09 3.8343407e-09 -2.3515092e-09 2.8034347e-09 -410.48028 0 Loop time of 0.915276 on 1 procs for 857 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.479223034 -410.480276723 -410.480276723 Force two-norm initial, final = 0.58261 5.44165e-12 Force max component initial, final = 0.374667 3.27765e-12 Final line search alpha, max atom move = 1 3.27765e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78711 | 0.78711 | 0.78711 | 0.0 | 86.00 Neigh | 0.019219 | 0.019219 | 0.019219 | 0.0 | 2.10 Comm | 0.026373 | 0.026373 | 0.026373 | 0.0 | 2.88 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.10 Other | | 0.0815 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1661246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661246 -410.42018 -410.42018 262.23877 301.90446 -299.94807 784.75992 -410.42018 0 1661300 -410.42307 -410.42307 2.7579615 4.3981206 10.348529 -6.472765 -410.42307 0 1661400 -410.42318 -410.42318 -0.095343145 -0.19345021 0.49595319 -0.58853241 -410.42318 0 1661500 -410.42318 -410.42318 -1.1415902 -0.28829987 -2.3860247 -0.75044594 -410.42318 0 1661600 -410.42318 -410.42318 -0.059930378 -0.05908063 -0.063811686 -0.056898818 -410.42318 0 1661700 -410.42318 -410.42318 -9.8673803e-05 7.5540342e-06 -0.00014878374 -0.00015479171 -410.42318 0 1661800 -410.42318 -410.42318 -1.5657193e-07 -1.6131235e-07 -1.0874708e-07 -1.9965638e-07 -410.42318 0 1661868 -410.42318 -410.42318 1.3553679e-08 -2.8317532e-09 1.113975e-08 3.2353042e-08 -410.42318 0 Loop time of 0.718304 on 1 procs for 622 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.42018258 -410.423183697 -410.423183697 Force two-norm initial, final = 0.792158 3.60494e-11 Force max component initial, final = 0.670969 2.76563e-11 Final line search alpha, max atom move = 1 2.76563e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59781 | 0.59781 | 0.59781 | 0.0 | 83.23 Neigh | 0.034936 | 0.034936 | 0.034936 | 0.0 | 4.86 Comm | 0.021493 | 0.021493 | 0.021493 | 0.0 | 2.99 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.09 Other | | 0.06325 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 1661868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661868 -410.33978 -410.33978 348.3931 214.32749 -237.66365 1068.5155 -410.33978 0 1661900 -410.34471 -410.34471 53.060258 124.80205 61.80375 -27.425025 -410.34471 0 1662000 -410.34515 -410.34515 -6.7622815 -11.849907 2.6142561 -11.051193 -410.34515 0 1662100 -410.34516 -410.34516 1.2749091 0.55783596 1.9231134 1.3437781 -410.34516 0 1662200 -410.34516 -410.34516 0.18826533 -0.1274793 0.54672068 0.1455546 -410.34516 0 1662300 -410.34516 -410.34516 7.5928798e-05 7.6284556e-05 7.85118e-05 7.2990037e-05 -410.34516 0 1662400 -410.34516 -410.34516 1.5136252e-07 -3.3930646e-07 8.9642764e-07 -1.0303361e-07 -410.34516 0 1662487 -410.34516 -410.34516 8.2354682e-09 2.105918e-08 3.0040434e-09 6.4318122e-10 -410.34516 0 Loop time of 0.698365 on 1 procs for 619 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.339780704 -410.345163452 -410.345163452 Force two-norm initial, final = 0.997942 2.40513e-11 Force max component initial, final = 0.913777 1.80153e-11 Final line search alpha, max atom move = 1 1.80153e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57827 | 0.57827 | 0.57827 | 0.0 | 82.80 Neigh | 0.037785 | 0.037785 | 0.037785 | 0.0 | 5.41 Comm | 0.021168 | 0.021168 | 0.021168 | 0.0 | 3.03 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.09 Other | | 0.06039 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19658 ave 19658 max 19658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19658 Ave neighs/atom = 169.466 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 : 1662487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662487 -410.24496 -410.24496 392.02377 108.31126 -174.03326 1241.7933 -410.24496 0 1662500 -410.25092 -410.25092 5.2051491 -214.38 262.36886 -32.373404 -410.25092 0 1662600 -410.25217 -410.25217 6.3276533 7.9680609 12.275098 -1.260199 -410.25217 0 1662700 -410.25218 -410.25218 -0.051854879 -0.99015302 0.14578353 0.68880484 -410.25218 0 1662800 -410.25219 -410.25219 0.25837834 0.89036513 0.39785577 -0.51308588 -410.25219 0 1662900 -410.25219 -410.25219 0.011199577 0.065111883 0.056349666 -0.087862818 -410.25219 0 1663000 -410.25219 -410.25219 0.017855564 0.0038287902 0.018453637 0.031284266 -410.25219 0 1663100 -410.25219 -410.25219 0.00020640228 -0.0006665087 0.0008736163 0.00041209925 -410.25219 0 1663200 -410.25219 -410.25219 1.1117509e-06 -1.5426251e-07 2.43232e-06 1.0571951e-06 -410.25219 0 1663300 -410.25219 -410.25219 -8.623595e-09 -6.9768139e-09 -1.1865888e-08 -7.0280834e-09 -410.25219 0 1663338 -410.25219 -410.25219 -1.1933548e-08 -4.681677e-09 -1.6219668e-08 -1.4899298e-08 -410.25219 0 Loop time of 1.00057 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 = -410.244955472 -410.252185321 -410.252185321 Force two-norm initial, final = 1.13244 1.97356e-11 Force max component initial, final = 1.06226 1.38808e-11 Final line search alpha, max atom move = 1 1.38808e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8349 | 0.8349 | 0.8349 | 0.0 | 83.44 Neigh | 0.046468 | 0.046468 | 0.046468 | 0.0 | 4.64 Comm | 0.029811 | 0.029811 | 0.029811 | 0.0 | 2.98 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.10 Other | | 0.08825 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1663338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663338 -410.14213 -410.14213 408.52542 11.532125 -111.14394 1325.1881 -410.14213 0 1663400 -410.15025 -410.15025 128.9457 119.72003 150.34532 116.77174 -410.15025 0 1663500 -410.15036 -410.15036 0.87326214 2.066092 0.11034682 0.44334763 -410.15036 0 1663600 -410.15036 -410.15036 1.1552154 -2.0696754 3.383615 2.1517064 -410.15036 0 1663700 -410.15036 -410.15036 -0.024576314 0.037871891 -0.14910958 0.037508744 -410.15036 0 1663800 -410.15036 -410.15036 -0.0064518831 -0.0071319627 0.024885611 -0.037109298 -410.15036 0 1663900 -410.15036 -410.15036 -0.00068482889 -0.00033301959 -0.0023544258 0.00063295873 -410.15036 0 1664000 -410.15036 -410.15036 -1.2692934e-05 -1.1083419e-05 -1.6028396e-05 -1.0966989e-05 -410.15036 0 1664100 -410.15036 -410.15036 1.0719362e-07 -2.6216208e-08 1.9961875e-07 1.4817833e-07 -410.15036 0 1664129 -410.15036 -410.15036 -7.0573829e-09 -6.632655e-09 -7.7291579e-09 -6.8103357e-09 -410.15036 0 Loop time of 0.907734 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 = -410.142127689 -410.150360207 -410.150360207 Force two-norm initial, final = 1.20114 1.24438e-11 Force max component initial, final = 1.13396 6.61627e-12 Final line search alpha, max atom move = 1 6.61627e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75425 | 0.75425 | 0.75425 | 0.0 | 83.09 Neigh | 0.046691 | 0.046691 | 0.046691 | 0.0 | 5.14 Comm | 0.026996 | 0.026996 | 0.026996 | 0.0 | 2.97 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.11 Other | | 0.07864 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664129 -410.03718 -410.03718 426.10207 -45.170328 -49.046861 1372.5234 -410.03718 0 1664200 -410.0457 -410.0457 -19.759631 -25.944145 7.3331761 -40.667926 -410.0457 0 1664300 -410.04582 -410.04582 -0.67130225 0.055833723 -0.84527954 -1.2244609 -410.04582 0 1664400 -410.04582 -410.04582 -0.53872607 2.5514491 -1.8616045 -2.3060229 -410.04582 0 1664500 -410.04582 -410.04582 0.24671667 0.27420662 0.14584123 0.32010218 -410.04582 0 1664600 -410.04582 -410.04582 0.0087255726 0.011939813 0.0027627206 0.011474184 -410.04582 0 1664700 -410.04582 -410.04582 6.5840518e-05 0.00094105533 -0.0017064023 0.00096286857 -410.04582 0 1664800 -410.04582 -410.04582 -3.8027358e-05 -0.00012062518 -0.00016212988 0.00016867298 -410.04582 0 1664900 -410.04582 -410.04582 -2.8204763e-07 -2.705981e-07 -3.6290778e-07 -2.12637e-07 -410.04582 0 1664952 -410.04582 -410.04582 -2.142141e-10 -4.9374965e-09 -1.4162331e-09 5.7110873e-09 -410.04582 0 Loop time of 0.966848 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 = -410.037178115 -410.045822316 -410.045822316 Force two-norm initial, final = 1.24162 7.92037e-12 Force max component initial, final = 1.17485 4.88749e-12 Final line search alpha, max atom move = 1 4.88749e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79923 | 0.79923 | 0.79923 | 0.0 | 82.66 Neigh | 0.052237 | 0.052237 | 0.052237 | 0.0 | 5.40 Comm | 0.029352 | 0.029352 | 0.029352 | 0.0 | 3.04 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.09 Other | | 0.085 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1664952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664952 -409.93615 -409.93615 446.64663 -58.800246 5.8816972 1392.8585 -409.93615 0 1665000 -409.94438 -409.94438 98.805642 50.753758 164.90008 80.763085 -409.94438 0 1665100 -409.94466 -409.94466 -5.285048 -7.5635514 -0.6212354 -7.6703571 -409.94466 0 1665200 -409.94466 -409.94466 -1.6318359 -2.8761284 -0.60754996 -1.4118295 -409.94466 0 1665300 -409.94466 -409.94466 -0.49687667 -0.67518851 -0.082105893 -0.73333561 -409.94466 0 1665400 -409.94466 -409.94466 -0.11413095 -0.17397349 -0.061885564 -0.1065338 -409.94466 0 1665500 -409.94466 -409.94466 0.0015170642 0.001114716 0.0016625075 0.001773969 -409.94466 0 1665600 -409.94466 -409.94466 -1.8250678e-06 3.8354394e-05 -1.5543117e-05 -2.8286481e-05 -409.94466 0 1665700 -409.94466 -409.94466 6.614909e-07 1.0497133e-06 6.9172613e-07 2.4303328e-07 -409.94466 0 1665800 -409.94466 -409.94466 -1.6522459e-08 -1.8596023e-08 -1.2513451e-08 -1.8457902e-08 -409.94466 0 1665823 -409.94466 -409.94466 -1.3059831e-08 -3.1030525e-08 -5.4526233e-09 -2.6963449e-09 -409.94466 0 Loop time of 0.984096 on 1 procs for 871 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.936148613 -409.944663576 -409.944663576 Force two-norm initial, final = 1.25677 2.7466e-11 Force max component initial, final = 1.19267 2.65864e-11 Final line search alpha, max atom move = 1 2.65864e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8238 | 0.8238 | 0.8238 | 0.0 | 83.71 Neigh | 0.042673 | 0.042673 | 0.042673 | 0.0 | 4.34 Comm | 0.029305 | 0.029305 | 0.029305 | 0.0 | 2.98 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.09 Other | | 0.08722 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 1665823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665823 -409.84403 -409.84403 442.89252 -63.354643 39.580714 1352.4515 -409.84403 0 1665900 -409.85164 -409.85164 4.2592746 3.8655564 3.3920185 5.520249 -409.85164 0 1666000 -409.85169 -409.85169 0.46959284 1.3191042 -0.21296442 0.30263875 -409.85169 0 1666100 -409.8517 -409.8517 -1.6051135 -1.8599441 -1.4632198 -1.4921767 -409.8517 0 1666200 -409.8517 -409.8517 0.078509727 -0.31894351 0.47666767 0.077805015 -409.8517 0 1666300 -409.8517 -409.8517 0.017268541 -0.19426828 0.075418002 0.1706559 -409.8517 0 1666400 -409.8517 -409.8517 5.0011794e-05 0.0018388675 -0.0016456676 -4.3164486e-05 -409.8517 0 1666500 -409.8517 -409.8517 1.4405267e-05 8.8667539e-06 1.3709608e-05 2.063944e-05 -409.8517 0 1666600 -409.8517 -409.8517 4.715901e-10 1.2936308e-08 -2.1662933e-08 1.0141395e-08 -409.8517 0 1666605 -409.8517 -409.8517 1.2795932e-08 1.55747e-08 1.2878278e-08 9.9348162e-09 -409.8517 0 Loop time of 0.883861 on 1 procs for 782 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.844026621 -409.851696207 -409.851696207 Force two-norm initial, final = 1.21786 2.90485e-11 Force max component initial, final = 1.15851 1.33488e-11 Final line search alpha, max atom move = 1 1.33488e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74751 | 0.74751 | 0.74751 | 0.0 | 84.57 Neigh | 0.030857 | 0.030857 | 0.030857 | 0.0 | 3.49 Comm | 0.025843 | 0.025843 | 0.025843 | 0.0 | 2.92 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.09 Other | | 0.07867 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1666605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666605 -409.76295 -409.76295 391.70358 -97.217025 42.635544 1229.6922 -409.76295 0 1666700 -409.76911 -409.76911 -21.591585 -42.818591 -20.162751 -1.7934134 -409.76911 0 1666800 -409.76912 -409.76912 -1.3233547 0.55284111 -2.193014 -2.3298912 -409.76912 0 1666900 -409.76912 -409.76912 -1.7445524 0.60721022 -1.4935882 -4.3472791 -409.76912 0 1667000 -409.76912 -409.76912 -0.38012676 -0.43557805 -0.38439162 -0.3204106 -409.76912 0 1667100 -409.76912 -409.76912 0.33513139 0.24590061 0.45617363 0.30331992 -409.76912 0 1667200 -409.76912 -409.76912 0.007573182 -0.0033277411 0.0069957905 0.019051497 -409.76912 0 1667300 -409.76912 -409.76912 0.00012865609 0.0003315896 -0.0013396652 0.0013940439 -409.76912 0 1667400 -409.76912 -409.76912 -4.0837567e-08 -3.6202583e-08 -4.3709682e-08 -4.2600438e-08 -409.76912 0 1667488 -409.76912 -409.76912 2.6613413e-08 3.0138542e-08 2.6553744e-08 2.3147952e-08 -409.76912 0 Loop time of 1.01215 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 = -409.762953167 -409.769123013 -409.769123013 Force two-norm initial, final = 1.10815 3.99313e-11 Force max component initial, final = 1.05376 2.58396e-11 Final line search alpha, max atom move = 1 2.58396e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84942 | 0.84942 | 0.84942 | 0.0 | 83.92 Neigh | 0.042363 | 0.042363 | 0.042363 | 0.0 | 4.19 Comm | 0.02999 | 0.02999 | 0.02999 | 0.0 | 2.96 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00097871 | 0.00097871 | 0.00097871 | 0.0 | 0.10 Other | | 0.0892 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1667488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667488 -409.69241 -409.69241 312.87747 -143.52372 28.558547 1053.5976 -409.69241 0 1667500 -409.69621 -409.69621 -50.652224 -56.859926 -64.916908 -30.179838 -409.69621 0 1667600 -409.69692 -409.69692 -1.0159151 -1.3301434 0.36912601 -2.0867281 -409.69692 0 1667700 -409.69692 -409.69692 -0.36092329 -0.916867 1.0938362 -1.2597391 -409.69692 0 1667800 -409.69692 -409.69692 -0.61755104 -0.57638982 -0.67576889 -0.60049441 -409.69692 0 1667900 -409.69692 -409.69692 -0.031092848 0.017975203 -0.022914431 -0.088339318 -409.69692 0 1668000 -409.69692 -409.69692 0.00048057952 -0.0007310483 2.8833958e-05 0.0021439529 -409.69692 0 1668100 -409.69692 -409.69692 2.7296917e-06 5.2007224e-05 2.9178202e-06 -4.673597e-05 -409.69692 0 1668163 -409.69692 -409.69692 2.5320543e-06 1.8022889e-05 1.3469707e-05 -2.3896433e-05 -409.69692 0 Loop time of 0.751563 on 1 procs for 675 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.692411792 -409.69692148 -409.69692148 Force two-norm initial, final = 0.954667 2.8557e-08 Force max component initial, final = 0.903162 2.0482e-08 Final line search alpha, max atom move = 1 2.0482e-08 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63754 | 0.63754 | 0.63754 | 0.0 | 84.83 Neigh | 0.02478 | 0.02478 | 0.02478 | 0.0 | 3.30 Comm | 0.021835 | 0.021835 | 0.021835 | 0.0 | 2.91 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.10 Other | | 0.06655 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1668163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668163 -409.63159 -409.63159 249.94419 -143.48236 20.107729 873.2072 -409.63159 0 1668200 -409.6346 -409.6346 7.0907513 7.5983854 4.0738137 9.6000548 -409.6346 0 1668300 -409.63472 -409.63472 0.13615303 2.8857323 -0.83851011 -1.6387631 -409.63472 0 1668400 -409.63472 -409.63472 0.26239021 0.16885427 0.47978457 0.1385318 -409.63472 0 1668500 -409.63472 -409.63472 0.13894479 0.088266847 0.20160751 0.12696001 -409.63472 0 1668600 -409.63472 -409.63472 0.0072438006 0.0014231975 0.0068552832 0.013452921 -409.63472 0 1668700 -409.63472 -409.63472 0.00016018501 0.0001670045 0.00017293064 0.0001406199 -409.63472 0 1668800 -409.63472 -409.63472 -3.9510091e-07 -2.9897328e-06 -6.3798862e-08 1.8682289e-06 -409.63472 0 1668900 -409.63472 -409.63472 -1.658377e-09 -1.6951436e-08 1.3744143e-09 1.0601891e-08 -409.63472 0 1668933 -409.63472 -409.63472 1.2503551e-10 1.2341921e-08 1.7879109e-09 -1.3754726e-08 -409.63472 0 Loop time of 0.876447 on 1 procs for 770 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.63158839 -409.634718081 -409.634718081 Force two-norm initial, final = 0.794708 1.90933e-11 Force max component initial, final = 0.748733 1.17929e-11 Final line search alpha, max atom move = 1 1.17929e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74974 | 0.74974 | 0.74974 | 0.0 | 85.54 Neigh | 0.020329 | 0.020329 | 0.020329 | 0.0 | 2.32 Comm | 0.02535 | 0.02535 | 0.02535 | 0.0 | 2.89 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.10 Other | | 0.07998 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1668933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668933 -409.58078 -409.58078 211.06629 -89.6251 20.394576 702.42938 -409.58078 0 1669000 -409.58282 -409.58282 7.7751536 -4.3943087 9.6146261 18.105143 -409.58282 0 1669100 -409.58285 -409.58285 0.64756191 1.2986191 0.098994502 0.54507211 -409.58285 0 1669200 -409.58285 -409.58285 0.16774712 0.20643205 0.23796166 0.058847642 -409.58285 0 1669300 -409.58285 -409.58285 -0.15466226 -0.11576941 -1.7933401 1.4451228 -409.58285 0 1669400 -409.58285 -409.58285 -9.9234375e-07 0.00042254804 -9.8499694e-05 -0.00032702537 -409.58285 0 Loop time of 0.530084 on 1 procs for 467 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.580781876 -409.582848722 -409.582848722 Force two-norm initial, final = 0.636961 2.25181e-06 Force max component initial, final = 0.602434 6.14837e-07 Final line search alpha, max atom move = 1 6.14837e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4351 | 0.4351 | 0.4351 | 0.0 | 82.08 Neigh | 0.032775 | 0.032775 | 0.032775 | 0.0 | 6.18 Comm | 0.016184 | 0.016184 | 0.016184 | 0.0 | 3.05 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.10 Other | | 0.04544 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669400 -409.54096 -409.54096 175.99687 -24.639971 19.757497 532.87309 -409.54096 0 1669500 -409.54218 -409.54218 -8.7698042 -1.9662257 -7.1713992 -17.171788 -409.54218 0 1669600 -409.54219 -409.54219 -1.7805119 -0.76650267 -1.7522795 -2.8227534 -409.54219 0 1669700 -409.54219 -409.54219 -0.44257932 -0.3641365 -0.60378367 -0.35981778 -409.54219 0 1669800 -409.54219 -409.54219 0.068799389 0.064571835 0.06701398 0.074812353 -409.54219 0 1669900 -409.54219 -409.54219 8.1015191e-05 8.7947984e-05 8.0690079e-05 7.440751e-05 -409.54219 0 1670000 -409.54219 -409.54219 1.4702062e-07 1.5035781e-06 6.9257042e-07 -1.7550867e-06 -409.54219 0 1670073 -409.54219 -409.54219 -9.3777359e-12 -1.0379807e-10 3.3167908e-09 -3.2411259e-09 -409.54219 0 Loop time of 0.760992 on 1 procs for 673 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.540960575 -409.54218776 -409.54218776 Force two-norm initial, final = 0.480876 5.82492e-12 Force max component initial, final = 0.457104 2.84561e-12 Final line search alpha, max atom move = 1 2.84561e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64759 | 0.64759 | 0.64759 | 0.0 | 85.10 Neigh | 0.021697 | 0.021697 | 0.021697 | 0.0 | 2.85 Comm | 0.022289 | 0.022289 | 0.022289 | 0.0 | 2.93 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.01 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.09 Other | | 0.0686 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1670073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670073 -409.51326 -409.51326 126.58256 10.168576 12.203939 357.37516 -409.51326 0 1670100 -409.5138 -409.5138 3.5068196 19.012798 -1.661259 -6.8310804 -409.5138 0 1670200 -409.51384 -409.51384 -1.6801269 -4.7247864 -1.8814926 1.5658982 -409.51384 0 1670300 -409.51384 -409.51384 -0.27793805 -0.28653485 0.0041587911 -0.55143809 -409.51384 0 1670400 -409.51384 -409.51384 -0.026717326 -0.071423691 -0.027366811 0.018638523 -409.51384 0 1670500 -409.51384 -409.51384 0.00046462526 0.00046437637 0.00052364835 0.00040585107 -409.51384 0 1670575 -409.51384 -409.51384 1.3305491e-06 1.2715731e-06 1.4158353e-06 1.304239e-06 -409.51384 0 Loop time of 0.551819 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 = -409.513262318 -409.513838954 -409.513838954 Force two-norm initial, final = 0.322833 2.03902e-09 Force max component initial, final = 0.306611 1.21486e-09 Final line search alpha, max atom move = 1 1.21486e-09 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46501 | 0.46501 | 0.46501 | 0.0 | 84.27 Neigh | 0.020846 | 0.020846 | 0.020846 | 0.0 | 3.78 Comm | 0.016411 | 0.016411 | 0.016411 | 0.0 | 2.97 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.10 Other | | 0.04893 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1670575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670575 -409.49884 -409.49884 64.321495 14.119395 -0.16843602 179.01353 -409.49884 0 1670600 -409.49899 -409.49899 -7.7753815 -29.289845 -15.231971 21.195672 -409.49899 0 1670700 -409.499 -409.499 1.3956425 2.9901151 -0.4449184 1.6417308 -409.499 0 1670800 -409.499 -409.499 0.8012226 0.094098979 1.6286037 0.68096516 -409.499 0 1670900 -409.499 -409.499 -0.65789519 -0.23606376 -0.98070761 -0.75691419 -409.499 0 1670968 -409.499 -409.499 -0.00042232831 -0.007914744 -0.017673631 0.02432139 -409.499 0 Loop time of 0.45788 on 1 procs for 393 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.498839606 -409.498996081 -409.498996081 Force two-norm initial, final = 0.162599 3.4715e-05 Force max component initial, final = 0.153604 2.08692e-05 Final line search alpha, max atom move = 1 2.08692e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39078 | 0.39078 | 0.39078 | 0.0 | 85.35 Neigh | 0.010496 | 0.010496 | 0.010496 | 0.0 | 2.29 Comm | 0.013564 | 0.013564 | 0.013564 | 0.0 | 2.96 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.10 Other | | 0.04251 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1670968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670968 -409.49855 -409.49855 1.755377 13.019013 -12.88903 5.1361479 -409.49855 0 1671000 -409.49856 -409.49856 -0.89344512 -1.6733558 -0.26279495 -0.74418459 -409.49856 0 1671100 -409.49856 -409.49856 -1.2607081 -0.64139203 -2.0755565 -1.0651758 -409.49856 0 1671200 -409.49856 -409.49856 -0.084675336 -0.057325637 -0.10227973 -0.094420643 -409.49856 0 1671300 -409.49856 -409.49856 -0.017144703 -0.033321133 -0.0075532397 -0.010559737 -409.49856 0 1671400 -409.49856 -409.49856 0.0012401032 8.6138329e-05 0.0025046571 0.001129514 -409.49856 0 1671500 -409.49856 -409.49856 -2.1407296e-07 2.845579e-06 -1.2799248e-06 -2.2078731e-06 -409.49856 0 1671585 -409.49856 -409.49856 1.1956194e-07 9.6901773e-08 -9.4706159e-08 3.564902e-07 -409.49856 0 Loop time of 0.644061 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 = -409.498549456 -409.498558796 -409.498558796 Force two-norm initial, final = 0.0209208 3.37096e-10 Force max component initial, final = 0.0111718 3.05908e-10 Final line search alpha, max atom move = 1 3.05908e-10 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56528 | 0.56528 | 0.56528 | 0.0 | 87.77 Neigh | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.13 Comm | 0.018186 | 0.018186 | 0.018186 | 0.0 | 2.82 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.10 Other | | 0.05904 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4391 ave 4391 max 4391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 1671585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671585 -409.5123 -409.5123 -60.957475 8.8658217 -26.024954 -165.71329 -409.5123 0 1671600 -409.51242 -409.51242 -3.052851 -32.68686 28.3264 -4.7980929 -409.51242 0 1671700 -409.51244 -409.51244 -0.04793988 -0.14009124 -0.12560891 0.12188051 -409.51244 0 1671800 -409.51244 -409.51244 -0.017727588 -0.138433 0.17705095 -0.091800711 -409.51244 0 1671900 -409.51244 -409.51244 -7.1523432e-06 -6.7448852e-05 7.6289423e-06 3.836288e-05 -409.51244 0 1672000 -409.51244 -409.51244 -3.0524151e-08 -4.7853452e-07 5.0601888e-07 -1.1905682e-07 -409.51244 0 1672100 -409.51244 -409.51244 -7.284223e-09 -8.1882643e-09 2.8103372e-09 -1.6474742e-08 -409.51244 0 1672101 -409.51244 -409.51244 7.4951867e-09 4.1389286e-09 1.7524996e-08 8.2163495e-10 -409.51244 0 Loop time of 0.566146 on 1 procs for 516 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 = -409.512297887 -409.512437393 -409.512437393 Force two-norm initial, final = 0.152044 1.5692e-11 Force max component initial, final = 0.142201 1.50378e-11 Final line search alpha, max atom move = 1 1.50378e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48866 | 0.48866 | 0.48866 | 0.0 | 86.31 Neigh | 0.0088899 | 0.0088899 | 0.0088899 | 0.0 | 1.57 Comm | 0.016272 | 0.016272 | 0.016272 | 0.0 | 2.87 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.09 Other | | 0.05167 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1672101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672101 -409.53906 -409.53906 -124.07077 4.5802273 -39.431717 -337.36081 -409.53906 0 1672200 -409.5396 -409.5396 -8.2781609 -2.0482144 -6.006935 -16.779333 -409.5396 0 1672300 -409.5396 -409.5396 0.29330065 -0.30180866 0.69766529 0.48404532 -409.5396 0 1672400 -409.5396 -409.5396 -0.037383988 -0.024304456 -0.11561692 0.027769415 -409.5396 0 1672500 -409.5396 -409.5396 0.019307037 0.0030325255 -0.022205036 0.077093621 -409.5396 0 1672503 -409.5396 -409.5396 0.013291256 0.0095960516 0.016322285 0.013955431 -409.5396 0 Loop time of 0.465961 on 1 procs for 402 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.539059311 -409.539601438 -409.539601438 Force two-norm initial, final = 0.306335 2.1506e-05 Force max component initial, final = 0.289476 1.40042e-05 Final line search alpha, max atom move = 1 1.40042e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38853 | 0.38853 | 0.38853 | 0.0 | 83.38 Neigh | 0.021024 | 0.021024 | 0.021024 | 0.0 | 4.51 Comm | 0.014066 | 0.014066 | 0.014066 | 0.0 | 3.02 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.09 Other | | 0.04182 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 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 : 1672503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672503 -409.57774 -409.57774 -176.70946 27.00421 -47.767056 -509.36553 -409.57774 0 1672600 -409.57893 -409.57893 0.013658014 1.7548922 -1.7998712 0.085953014 -409.57893 0 1672700 -409.57893 -409.57893 1.22872 2.8199345 -0.40921435 1.2754399 -409.57893 0 1672800 -409.57894 -409.57894 2.2812403 0.65952295 2.8112176 3.3729804 -409.57894 0 1672900 -409.57894 -409.57894 -1.8754252 -4.232765 -1.0731444 -0.3203664 -409.57894 0 1673000 -409.57894 -409.57894 -0.59784868 -1.3036069 -0.8596493 0.3697102 -409.57894 0 1673100 -409.57894 -409.57894 -0.037070668 -0.064619894 -0.049511183 0.0029190715 -409.57894 0 1673200 -409.57894 -409.57894 -0.0046234437 -0.0076732293 -0.0060545759 -0.00014252589 -409.57894 0 1673300 -409.57894 -409.57894 1.7636455e-06 -1.9240747e-06 8.1919177e-06 -9.7690665e-07 -409.57894 0 1673399 -409.57894 -409.57894 -7.7546848e-09 -6.6422076e-09 -6.5368874e-09 -1.0084959e-08 -409.57894 0 Loop time of 0.961179 on 1 procs for 896 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.577741188 -409.578936348 -409.578936348 Force two-norm initial, final = 0.460626 1.25114e-11 Force max component initial, final = 0.437013 8.65258e-12 Final line search alpha, max atom move = 1 8.65258e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82622 | 0.82622 | 0.82622 | 0.0 | 85.96 Neigh | 0.018413 | 0.018413 | 0.018413 | 0.0 | 1.92 Comm | 0.028018 | 0.028018 | 0.028018 | 0.0 | 2.91 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.09 Other | | 0.08746 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1673399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673399 -409.62769 -409.62769 -216.95192 78.574621 -46.675616 -682.75476 -409.62769 0 1673400 -409.62779 -409.62779 192.27318 288.63877 228.48818 59.692588 -409.62779 0 1673500 -409.62976 -409.62976 10.551692 15.447428 2.2183643 13.989284 -409.62976 0 1673600 -409.62977 -409.62977 -0.023431645 0.54202393 -0.37617822 -0.23614065 -409.62977 0 1673700 -409.62977 -409.62977 -0.068616082 -0.070036776 -0.15549497 0.019683506 -409.62977 0 1673800 -409.62977 -409.62977 -0.00028045004 -0.00065726906 -0.00079086078 0.00060677971 -409.62977 0 1673895 -409.62977 -409.62977 -1.0896072e-06 -1.0910859e-06 -1.0721723e-06 -1.1055633e-06 -409.62977 0 Loop time of 0.575976 on 1 procs for 496 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.627688264 -409.629774201 -409.629774201 Force two-norm initial, final = 0.617245 1.6562e-09 Force max component initial, final = 0.585672 9.48412e-10 Final line search alpha, max atom move = 1 9.48412e-10 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46446 | 0.46446 | 0.46446 | 0.0 | 80.64 Neigh | 0.042812 | 0.042812 | 0.042812 | 0.0 | 7.43 Comm | 0.018002 | 0.018002 | 0.018002 | 0.0 | 3.13 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.09 Other | | 0.05007 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1673895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673895 -409.68873 -409.68873 -257.8127 123.65453 -40.394028 -856.69859 -409.68873 0 1673900 -409.69093 -409.69093 -138.15417 -284.30513 251.35048 -381.50786 -409.69093 0 1674000 -409.69196 -409.69196 -2.0613389 -2.7832192 -3.3508692 -0.049928342 -409.69196 0 1674100 -409.69196 -409.69196 2.0619309 1.8664804 2.3993801 1.9199324 -409.69196 0 1674200 -409.69196 -409.69196 0.0142263 0.022201448 0.0098806136 0.01059684 -409.69196 0 1674300 -409.69196 -409.69196 -7.7427039e-06 0.00027130713 -0.00028517209 -9.3631514e-06 -409.69196 0 1674398 -409.69196 -409.69196 -5.5774558e-09 -1.0943742e-08 -9.6329791e-09 3.8443533e-09 -409.69196 0 Loop time of 0.607858 on 1 procs for 503 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.688731349 -409.69196343 -409.69196343 Force two-norm initial, final = 0.774498 2.47208e-11 Force max component initial, final = 0.734723 9.38182e-12 Final line search alpha, max atom move = 1 9.38182e-12 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49549 | 0.49549 | 0.49549 | 0.0 | 81.51 Neigh | 0.038502 | 0.038502 | 0.038502 | 0.0 | 6.33 Comm | 0.019134 | 0.019134 | 0.019134 | 0.0 | 3.15 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.09 Other | | 0.05407 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 1674398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674398 -409.76122 -409.76122 -312.77737 124.26679 -39.208783 -1023.3901 -409.76122 0 1674400 -409.76154 -409.76154 -91.616852 -151.71793 -157.50474 34.372114 -409.76154 0 1674500 -409.76581 -409.76581 -30.757708 -16.206594 -57.267758 -18.798772 -409.76581 0 1674600 -409.76585 -409.76585 1.1320527 2.1088556 0.14119426 1.1461084 -409.76585 0 1674700 -409.76585 -409.76585 -0.00048100376 -0.070168529 -0.28996031 0.35868583 -409.76585 0 1674800 -409.76585 -409.76585 0.010869911 0.07366224 -0.0136241 -0.027428408 -409.76585 0 1674900 -409.76585 -409.76585 0.00010011011 -0.00030275216 0.00035934033 0.00024374217 -409.76585 0 1675000 -409.76585 -409.76585 9.9519608e-06 1.2113334e-05 1.180866e-05 5.9338883e-06 -409.76585 0 1675100 -409.76585 -409.76585 1.9415391e-07 2.9117719e-07 1.2465467e-07 1.6662986e-07 -409.76585 0 1675183 -409.76585 -409.76585 1.6153542e-08 2.8459052e-08 3.100163e-08 -1.1000056e-08 -409.76585 0 Loop time of 0.91345 on 1 procs for 785 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.761219617 -409.765851454 -409.765851454 Force two-norm initial, final = 0.921591 3.98925e-11 Force max component initial, final = 0.877452 2.65733e-11 Final line search alpha, max atom move = 1 2.65733e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74805 | 0.74805 | 0.74805 | 0.0 | 81.89 Neigh | 0.055016 | 0.055016 | 0.055016 | 0.0 | 6.02 Comm | 0.028111 | 0.028111 | 0.028111 | 0.0 | 3.08 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.10 Other | | 0.08122 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 98 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 : 1675183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675183 -409.84594 -409.84594 -377.84521 80.580081 -45.380623 -1168.7351 -409.84594 0 1675200 -409.85126 -409.85126 -14.431212 -11.545802 -29.892411 -1.8554248 -409.85126 0 1675300 -409.85209 -409.85209 -0.94599878 -21.543187 -1.5311624 20.236354 -409.85209 0 1675400 -409.85211 -409.85211 0.23900243 0.45733546 -0.60730332 0.86697516 -409.85211 0 1675500 -409.85212 -409.85212 0.25632569 -0.22389734 0.2669868 0.72588762 -409.85212 0 1675600 -409.85212 -409.85212 0.004298803 0.0056207292 0.025622561 -0.018346881 -409.85212 0 1675648 -409.85212 -409.85212 0.00088716587 0.001047214 8.6963996e-05 0.0015273196 -409.85212 0 Loop time of 0.559252 on 1 procs for 465 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.845943342 -409.852115602 -409.852115602 Force two-norm initial, final = 1.04838 1.59654e-06 Force max component initial, final = 1.00175 1.30928e-06 Final line search alpha, max atom move = 1 1.30928e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43623 | 0.43623 | 0.43623 | 0.0 | 78.00 Neigh | 0.056742 | 0.056742 | 0.056742 | 0.0 | 10.15 Comm | 0.018229 | 0.018229 | 0.018229 | 0.0 | 3.26 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.09 Other | | 0.04745 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 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 : 1675648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675648 -409.94327 -409.94327 -425.24717 39.102289 -42.166988 -1272.6768 -409.94327 0 1675700 -409.9506 -409.9506 46.923692 16.192852 56.325037 68.253188 -409.9506 0 1675800 -409.9508 -409.9508 -6.1768155 -3.436858 -4.7310926 -10.362496 -409.9508 0 1675900 -409.9508 -409.9508 -0.76308478 1.3032524 -1.9615347 -1.630972 -409.9508 0 1676000 -409.9508 -409.9508 0.10136166 -1.1314813 0.95229618 0.48327011 -409.9508 0 1676100 -409.9508 -409.9508 -0.0031320034 -0.032328473 0.00076708029 0.022165382 -409.9508 0 1676200 -409.9508 -409.9508 -0.00054613691 0.00036727726 -0.007565486 0.005559798 -409.9508 0 1676300 -409.9508 -409.9508 -1.7423097e-05 -0.00023298209 -1.612646e-05 0.00019683926 -409.9508 0 1676400 -409.9508 -409.9508 1.956396e-07 1.3628113e-06 -7.407811e-07 -3.511136e-08 -409.9508 0 1676418 -409.9508 -409.9508 -3.2985928e-07 -1.2077426e-07 -5.6504159e-07 -3.0376198e-07 -409.9508 0 Loop time of 0.841958 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 = -409.943265113 -409.950803647 -409.950803647 Force two-norm initial, final = 1.14113 5.84012e-10 Force max component initial, final = 1.09044 4.8395e-10 Final line search alpha, max atom move = 1 4.8395e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70393 | 0.70393 | 0.70393 | 0.0 | 83.61 Neigh | 0.036587 | 0.036587 | 0.036587 | 0.0 | 4.35 Comm | 0.025543 | 0.025543 | 0.025543 | 0.0 | 3.03 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.10 Other | | 0.07494 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19682 ave 19682 max 19682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19682 Ave neighs/atom = 169.672 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 : 1676418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676418 -410.0515 -410.0515 -434.97017 25.430422 -12.982209 -1317.3587 -410.0515 0 1676500 -410.05977 -410.05977 12.062245 25.160557 -23.607852 34.634028 -410.05977 0 1676600 -410.05985 -410.05985 0.70985566 1.4364194 1.2026421 -0.50949449 -410.05985 0 1676700 -410.05985 -410.05985 0.069351555 0.21279284 0.045389991 -0.050128167 -410.05985 0 1676800 -410.05985 -410.05985 -0.39753506 -0.091960426 -0.606623 -0.49402175 -410.05985 0 1676900 -410.05985 -410.05985 -0.0043202225 -0.0047118117 -0.005977385 -0.002271471 -410.05985 0 1677000 -410.05985 -410.05985 4.8227093e-07 1.5643824e-05 -6.3096938e-06 -7.8873174e-06 -410.05985 0 1677100 -410.05985 -410.05985 1.8266673e-07 3.9194949e-07 -4.2770477e-07 5.8375548e-07 -410.05985 0 1677199 -410.05985 -410.05985 2.5307346e-08 3.9173351e-08 4.1372429e-08 -4.6237435e-09 -410.05985 0 Loop time of 0.865247 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 = -410.051497848 -410.05985182 -410.05985182 Force two-norm initial, final = 1.18278 5.73907e-11 Force max component initial, final = 1.12827 3.54202e-11 Final line search alpha, max atom move = 1 3.54202e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71347 | 0.71347 | 0.71347 | 0.0 | 82.46 Neigh | 0.048884 | 0.048884 | 0.048884 | 0.0 | 5.65 Comm | 0.026587 | 0.026587 | 0.026587 | 0.0 | 3.07 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.09 Other | | 0.07539 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677199 -410.16607 -410.16607 -409.87836 21.365201 40.801214 -1291.8015 -410.16607 0 1677200 -410.16644 -410.16644 374.79199 502.07339 500.26359 122.039 -410.16644 0 1677300 -410.17444 -410.17444 -0.58264568 -2.3145311 2.6058715 -2.0392775 -410.17444 0 1677400 -410.17445 -410.17445 1.5767894 1.4178652 3.442214 -0.1297109 -410.17445 0 1677500 -410.17445 -410.17445 1.6473803 0.82732202 2.6891728 1.4256461 -410.17445 0 1677600 -410.17445 -410.17445 0.31346762 -0.92942723 1.7751857 0.094644421 -410.17445 0 1677700 -410.17445 -410.17445 0.027294819 -0.039592842 0.3787858 -0.2573085 -410.17445 0 1677800 -410.17445 -410.17445 -0.00085624021 -0.05094006 -0.034772006 0.083143345 -410.17445 0 1677900 -410.17445 -410.17445 0.00060442273 -0.00067570233 0.016753781 -0.01426481 -410.17445 0 1678000 -410.17445 -410.17445 5.8815379e-05 5.1072129e-05 6.272785e-05 6.2646159e-05 -410.17445 0 1678100 -410.17445 -410.17445 -2.0410518e-08 -9.1883431e-09 -5.2564052e-08 5.2083983e-10 -410.17445 0 1678118 -410.17445 -410.17445 -2.7830934e-09 -6.1930899e-08 -6.3198627e-09 5.9901481e-08 -410.17445 0 Loop time of 1.05678 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 = -410.16606672 -410.174447913 -410.174447913 Force two-norm initial, final = 1.1635 7.69163e-11 Force max component initial, final = 1.10594 5.29908e-11 Final line search alpha, max atom move = 1 5.29908e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8819 | 0.8819 | 0.8819 | 0.0 | 83.45 Neigh | 0.045358 | 0.045358 | 0.045358 | 0.0 | 4.29 Comm | 0.032 | 0.032 | 0.032 | 0.0 | 3.03 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.09 Other | | 0.09632 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 1678118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678118 -410.27999 -410.27999 -362.75803 0.064333228 107.34423 -1195.6826 -410.27999 0 1678200 -410.28747 -410.28747 1.5182672 7.8160479 26.505631 -29.766877 -410.28747 0 1678300 -410.28756 -410.28756 -0.12431583 -0.14464235 -0.16506687 -0.063238269 -410.28756 0 1678400 -410.28757 -410.28757 0.11657086 0.071631571 0.24541995 0.032661054 -410.28757 0 1678500 -410.28757 -410.28757 -0.022629613 -0.1530484 -0.13183123 0.2169908 -410.28757 0 1678600 -410.28757 -410.28757 0.014053047 0.017940695 0.0022023724 0.022016073 -410.28757 0 1678700 -410.28757 -410.28757 8.5972983e-05 -0.00098975956 0.0022971629 -0.0010494844 -410.28757 0 1678800 -410.28757 -410.28757 -4.0738014e-05 -9.7347292e-05 -0.00019184317 0.00016697642 -410.28757 0 1678900 -410.28757 -410.28757 9.2775336e-09 -5.4817705e-08 4.860018e-09 7.7790288e-08 -410.28757 0 1678910 -410.28757 -410.28757 2.9257638e-07 1.4892096e-07 1.2270226e-07 6.0610592e-07 -410.28757 0 Loop time of 0.888606 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 = -410.279990871 -410.28756506 -410.28756506 Force two-norm initial, final = 1.08405 5.60888e-10 Force max component initial, final = 1.02329 5.18851e-10 Final line search alpha, max atom move = 1 5.18851e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74199 | 0.74199 | 0.74199 | 0.0 | 83.50 Neigh | 0.038488 | 0.038488 | 0.038488 | 0.0 | 4.33 Comm | 0.027039 | 0.027039 | 0.027039 | 0.0 | 3.04 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.09 Other | | 0.08009 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 169.948 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 : 1678910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678910 -410.38498 -410.38498 -303.16055 -49.523994 175.57833 -1035.536 -410.38498 0 1679000 -410.39098 -410.39098 -32.222596 -52.632707 -49.831644 5.7965639 -410.39098 0 1679100 -410.39102 -410.39102 -3.3495562 -4.5892097 -2.6439171 -2.8155419 -410.39102 0 1679200 -410.39102 -410.39102 -1.1242155 -2.1543269 -0.33688288 -0.88143671 -410.39102 0 1679300 -410.39102 -410.39102 1.7452937 1.7339441 1.540709 1.9612279 -410.39102 0 1679400 -410.39102 -410.39102 0.038453017 0.20205879 -0.21223074 0.125531 -410.39102 0 1679500 -410.39102 -410.39102 0.0264879 0.062244178 0.02880162 -0.011582099 -410.39102 0 1679600 -410.39102 -410.39102 0.0092533501 0.00078909357 0.019685739 0.0072852179 -410.39102 0 1679700 -410.39102 -410.39102 7.365663e-06 7.3478029e-06 7.5624949e-06 7.1866913e-06 -410.39102 0 1679797 -410.39102 -410.39102 -6.3870225e-10 -3.2201438e-09 -2.7790723e-09 4.0831093e-09 -410.39102 0 Loop time of 1.00775 on 1 procs for 887 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.384978932 -410.391020943 -410.391020943 Force two-norm initial, final = 0.952205 8.03662e-12 Force max component initial, final = 0.885966 3.49428e-12 Final line search alpha, max atom move = 1 3.49428e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83806 | 0.83806 | 0.83806 | 0.0 | 83.16 Neigh | 0.04654 | 0.04654 | 0.04654 | 0.0 | 4.62 Comm | 0.03073 | 0.03073 | 0.03073 | 0.0 | 3.05 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.10 Other | | 0.09129 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 1679797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679797 -410.47273 -410.47273 -236.03926 -123.16403 238.55905 -823.5128 -410.47273 0 1679800 -410.4737 -410.4737 331.38756 756.55391 -666.47571 904.08447 -410.4737 0 1679900 -410.47679 -410.47679 -9.1082546 2.2261718 2.292015 -31.84295 -410.47679 0 1680000 -410.4768 -410.4768 0.47090103 1.6224213 0.4550776 -0.66479584 -410.4768 0 1680100 -410.4768 -410.4768 0.984827 0.67271371 2.7767143 -0.49494701 -410.4768 0 1680200 -410.4768 -410.4768 -0.11316102 -0.36626013 0.54372464 -0.51694757 -410.4768 0 1680300 -410.4768 -410.4768 2.7045095e-05 -0.016189668 0.0142976 0.0019732039 -410.4768 0 1680400 -410.4768 -410.4768 5.9732464e-07 -4.6023331e-06 5.4809249e-06 9.1338212e-07 -410.4768 0 1680500 -410.4768 -410.4768 1.8692571e-08 -3.4739311e-09 6.6534726e-09 5.289817e-08 -410.4768 0 1680521 -410.4768 -410.4768 8.4856877e-09 1.0734293e-08 6.2435764e-09 8.479194e-09 -410.4768 0 Loop time of 0.865242 on 1 procs for 724 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.472726005 -410.476804056 -410.476804056 Force two-norm initial, final = 0.784537 1.62667e-11 Force max component initial, final = 0.704399 9.17977e-12 Final line search alpha, max atom move = 1 9.17977e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70639 | 0.70639 | 0.70639 | 0.0 | 81.64 Neigh | 0.053241 | 0.053241 | 0.053241 | 0.0 | 6.15 Comm | 0.026963 | 0.026963 | 0.026963 | 0.0 | 3.12 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.09 Other | | 0.07771 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 Neighbor list builds = 95 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680521 -410.53651 -410.53651 -163.55955 -207.26495 293.13666 -576.55037 -410.53651 0 1680600 -410.53864 -410.53864 -8.9970739 -10.236619 -3.395869 -13.358734 -410.53864 0 1680700 -410.53865 -410.53865 1.200631 2.5298305 1.6123383 -0.54027579 -410.53865 0 1680800 -410.53866 -410.53866 1.1369721 0.619103 0.14550246 2.6463108 -410.53866 0 1680900 -410.53866 -410.53866 -0.44337943 -0.53989501 -0.17857317 -0.61167011 -410.53866 0 1681000 -410.53866 -410.53866 -0.038519466 -0.099628966 -0.067997136 0.052067704 -410.53866 0 1681100 -410.53866 -410.53866 -0.018270032 -0.027451005 -0.036933799 0.0095747074 -410.53866 0 1681200 -410.53866 -410.53866 -0.00010896139 -0.0003156142 0.00022106488 -0.00023233485 -410.53866 0 1681300 -410.53866 -410.53866 7.6051213e-08 -1.1445764e-07 2.8332473e-07 5.9286547e-08 -410.53866 0 1681375 -410.53866 -410.53866 1.5475806e-08 1.7514544e-08 3.0605771e-09 2.5852295e-08 -410.53866 0 Loop time of 0.961366 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.536509271 -410.53865654 -410.53865654 Force two-norm initial, final = 0.610267 3.02379e-11 Force max component initial, final = 0.49307 2.2113e-11 Final line search alpha, max atom move = 1 2.2113e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81489 | 0.81489 | 0.81489 | 0.0 | 84.76 Neigh | 0.027797 | 0.027797 | 0.027797 | 0.0 | 2.89 Comm | 0.028769 | 0.028769 | 0.028769 | 0.0 | 2.99 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.09 Other | | 0.08883 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 1681375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681375 -410.57278 -410.57278 -89.706385 -287.01727 335.86401 -317.9659 -410.57278 0 1681400 -410.57346 -410.57346 8.3526083 84.146649 -38.483982 -20.604842 -410.57346 0 1681500 -410.57353 -410.57353 0.83042979 0.78467797 0.0022853354 1.7043261 -410.57353 0 1681600 -410.57354 -410.57354 -0.49704233 0.19643868 0.10110634 -1.788672 -410.57354 0 1681700 -410.57354 -410.57354 -0.08280185 0.22395597 -0.13560534 -0.33675618 -410.57354 0 1681800 -410.57354 -410.57354 0.20214968 0.13873537 0.19555407 0.27215959 -410.57354 0 1681853 -410.57354 -410.57354 -0.001010229 -0.028546759 -0.0030057103 0.028521782 -410.57354 0 Loop time of 0.573765 on 1 procs for 478 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.572783991 -410.573536028 -410.573536028 Force two-norm initial, final = 0.477727 3.50358e-05 Force max component initial, final = 0.287198 2.44137e-05 Final line search alpha, max atom move = 1 2.44137e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46949 | 0.46949 | 0.46949 | 0.0 | 81.83 Neigh | 0.033122 | 0.033122 | 0.033122 | 0.0 | 5.77 Comm | 0.017914 | 0.017914 | 0.017914 | 0.0 | 3.12 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.10 Other | | 0.05255 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 1681853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681853 -410.58215 -410.58215 -22.29495 -350.74625 362.79743 -78.936036 -410.58215 0 1681900 -410.5823 -410.5823 -0.61707066 -1.4175004 -0.21647533 -0.21723619 -410.5823 0 1682000 -410.5823 -410.5823 -0.23061483 -0.43670812 -0.23353887 -0.021597485 -410.5823 0 1682100 -410.5823 -410.5823 -0.076786413 -0.2207976 -0.06542118 0.055859537 -410.5823 0 1682200 -410.5823 -410.5823 -0.004649331 -0.0060302236 -0.0066502813 -0.0012674882 -410.5823 0 1682203 -410.5823 -410.5823 0.023837715 0.046168631 0.029491628 -0.0041471135 -410.5823 0 Loop time of 0.370539 on 1 procs for 350 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.582147144 -410.582301504 -410.582301504 Force two-norm initial, final = 0.43798 4.71527e-05 Force max component initial, final = 0.310209 3.94872e-05 Final line search alpha, max atom move = 1 3.94872e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31707 | 0.31707 | 0.31707 | 0.0 | 85.57 Neigh | 0.0083621 | 0.0083621 | 0.0083621 | 0.0 | 2.26 Comm | 0.010934 | 0.010934 | 0.010934 | 0.0 | 2.95 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.10 Other | | 0.03373 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682203 -410.56898 -410.56898 30.11625 -390.67411 370.35636 110.6665 -410.56898 0 1682300 -410.56917 -410.56917 -0.023977396 0.034804368 0.020827326 -0.12756388 -410.56917 0 1682400 -410.56917 -410.56917 -0.18944741 -0.19474025 0.098267024 -0.47186902 -410.56917 0 1682500 -410.56917 -410.56917 0.133418 0.1494116 0.12147171 0.12937069 -410.56917 0 1682600 -410.56917 -410.56917 0.0018035555 0.00063027727 0.0015087522 0.0032716369 -410.56917 0 1682700 -410.56917 -410.56917 3.3914888e-06 3.0712552e-05 2.3331484e-05 -4.3869569e-05 -410.56917 0 1682800 -410.56917 -410.56917 -7.0014868e-08 -9.750388e-08 -2.0971293e-08 -9.1569432e-08 -410.56917 0 1682857 -410.56917 -410.56917 -1.9232666e-08 -3.1311223e-08 -1.290867e-08 -1.3478105e-08 -410.56917 0 Loop time of 0.72297 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 = -410.568975436 -410.569174407 -410.569174407 Force two-norm initial, final = 0.471793 3.29549e-11 Force max component initial, final = 0.334039 2.67817e-11 Final line search alpha, max atom move = 1 2.67817e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62161 | 0.62161 | 0.62161 | 0.0 | 85.98 Neigh | 0.009352 | 0.009352 | 0.009352 | 0.0 | 1.29 Comm | 0.020829 | 0.020829 | 0.020829 | 0.0 | 2.88 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.10 Other | | 0.07036 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 18 Dangerous builds = 12 All done Total wall time: 0:34:38 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (0 0 0) to (4.42745 2.55619 121.053) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90327 5.11238 6.26136 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.99501 ghost atom cutoff = 7.99501 binsize = 3.99751, bins = 2 1 31 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) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -409.36278 -409.36278 4161.908 -1059.796 -1059.796 14605.316 -409.36278 0 100 -410.08744 -410.08744 92.980552 177.60362 -179.61 280.94804 -410.08744 0 200 -410.09482 -410.09482 -3.842564 20.1258 -8.9709208 -22.682571 -410.09482 0 300 -410.09572 -410.09572 -21.555993 -7.3906191 -14.852053 -42.425308 -410.09572 0 400 -410.37881 -410.37881 -550.89818 -1169.1605 -315.46463 -168.06945 -410.37881 0 500 -410.5014 -410.5014 58.835917 56.608326 -19.388278 139.2877 -410.5014 0 600 -410.55223 -410.55223 249.78292 272.70135 91.119201 385.52819 -410.55223 0 700 -410.56958 -410.56958 -27.987715 240.74526 -220.07229 -104.63611 -410.56958 0 800 -410.57427 -410.57427 80.596616 122.57142 -16.326176 135.54461 -410.57427 0 900 -410.57778 -410.57778 64.136028 46.61272 57.144926 88.650437 -410.57778 0 1000 -410.5826 -410.5826 -31.438967 -102.96311 -43.541563 52.187768 -410.5826 0 1100 -410.58428 -410.58428 -40.419227 -136.75876 46.737881 -31.236806 -410.58428 0 1200 -410.58629 -410.58629 -64.049156 -104.47261 27.141108 -114.81597 -410.58629 0 1300 -410.58824 -410.58824 91.608221 103.27887 123.54312 48.002669 -410.58824 0 1400 -410.58897 -410.58897 10.625313 9.9191379 9.1635124 12.79329 -410.58897 0 1500 -410.58916 -410.58916 14.325891 -31.354754 -33.47153 107.80396 -410.58916 0 1600 -410.58929 -410.58929 4.1527278 -21.772381 31.032791 3.1977734 -410.58929 0 1700 -410.58935 -410.58935 20.697098 34.735048 34.511023 -7.1547764 -410.58935 0 1800 -410.5894 -410.5894 -0.54969036 -6.9280603 4.3862536 0.89273559 -410.5894 0 1900 -410.58943 -410.58943 -1.7222115 2.536299 -6.9297862 -0.77314717 -410.58943 0 2000 -410.58944 -410.58944 -0.023972763 -0.1351077 0.031381948 0.031807459 -410.58944 0 2100 -410.58944 -410.58944 0.22059528 0.19836201 0.16981127 0.29361255 -410.58944 0 2200 -410.58944 -410.58944 0.16548856 -0.3605526 0.39865971 0.45835858 -410.58944 0 2300 -410.58944 -410.58944 0.015169009 -0.0032495612 0.019264363 0.029492226 -410.58944 0 2400 -410.58944 -410.58944 0.0047773834 -0.00068542643 0.0032202436 0.011797333 -410.58944 0 2423 -410.58944 -410.58944 -0.036440818 -0.036675316 -0.039634213 -0.033012924 -410.58944 0 Loop time of 2.93981 on 1 procs for 2423 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.362778674 -410.589438256 -410.589438256 Force two-norm initial, final = 13.8929 5.54831e-05 Force max component initial, final = 12.4889 3.38016e-05 Final line search alpha, max atom move = 1 3.38016e-05 Iterations, force evaluations = 2423 4841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0995 | 2.0995 | 2.0995 | 0.0 | 71.42 Neigh | 0.51732 | 0.51732 | 0.51732 | 0.0 | 17.60 Comm | 0.10451 | 0.10451 | 0.10451 | 0.0 | 3.55 Output | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.218 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19707 ave 19707 max 19707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19707 Ave neighs/atom = 169.888 Neighbor list builds = 1082 Dangerous builds = 619 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2423 -409.29314 -409.29314 4321.1818 2221.8403 -4262.1013 15003.806 -409.29314 0 2500 -410.18715 -410.18715 -379.50852 444.51406 -1522.1651 -60.874571 -410.18715 0 2600 -410.4915 -410.4915 792.53296 -248.84621 1503.3218 1123.1233 -410.4915 0 2700 -410.55118 -410.55118 -262.65092 72.642439 -524.83257 -335.76264 -410.55118 0 2800 -410.57564 -410.57564 134.43557 -239.42462 -178.81099 821.54233 -410.57564 0 2900 -410.58035 -410.58035 104.43718 75.896741 126.21511 111.1997 -410.58035 0 3000 -410.58124 -410.58124 12.751784 36.615829 10.666938 -9.0274161 -410.58124 0 3100 -410.58148 -410.58148 24.719731 22.571661 5.4657404 46.12179 -410.58148 0 3200 -410.58213 -410.58213 27.00561 4.6197829 85.552003 -9.1549555 -410.58213 0 3300 -410.58232 -410.58232 7.9339264 28.713342 15.843915 -20.755478 -410.58232 0 3400 -410.58242 -410.58242 -0.89029521 -8.5788408 7.2529332 -1.344978 -410.58242 0 3500 -410.58247 -410.58247 11.213968 4.4334532 18.345633 10.862817 -410.58247 0 3600 -410.5825 -410.5825 0.15598793 -0.52597309 0.73167735 0.26225954 -410.5825 0 3700 -410.58251 -410.58251 14.000831 -25.338595 23.273077 44.068011 -410.58251 0 3800 -410.58252 -410.58252 -0.59070997 -1.1072685 -0.98200129 0.31713993 -410.58252 0 3900 -410.58252 -410.58252 1.6325679 2.5646143 -0.49676211 2.8298515 -410.58252 0 4000 -410.58252 -410.58252 0.56383894 0.50797311 0.55576847 0.62777525 -410.58252 0 4100 -410.58252 -410.58252 1.4113357 0.7260911 3.3929217 0.1149942 -410.58252 0 4200 -410.58252 -410.58252 -0.38756623 -1.7494607 -0.59906323 1.1858253 -410.58252 0 4300 -410.58252 -410.58252 -0.0056691352 -0.011842264 0.037141148 -0.042306289 -410.58252 0 4400 -410.58252 -410.58252 -0.018510912 0.0082567484 -0.021456502 -0.042332982 -410.58252 0 4500 -410.58252 -410.58252 -0.079161918 -0.18039446 0.075759922 -0.13285121 -410.58252 0 4599 -410.58252 -410.58252 0.027715949 0.024709851 0.008860627 0.049577368 -410.58252 0 Loop time of 2.40229 on 1 procs for 2176 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.293142062 -410.582521757 -410.582521757 Force two-norm initial, final = 14.7651 6.14502e-05 Force max component initial, final = 12.8284 4.23873e-05 Final line search alpha, max atom move = 1 4.23873e-05 Iterations, force evaluations = 2176 4349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8937 | 1.8937 | 1.8937 | 0.0 | 78.83 Neigh | 0.24008 | 0.24008 | 0.24008 | 0.0 | 9.99 Comm | 0.077067 | 0.077067 | 0.077067 | 0.0 | 3.21 Output | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.191 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19703 ave 19703 max 19703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19703 Ave neighs/atom = 169.853 Neighbor list builds = 490 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4599 -410.58222 -410.58222 0.62267571 -60.931924 60.422707 2.3772439 -410.58222 0 4600 -410.58222 -410.58222 -1.6201375 0.63605915 -3.3568134 -2.1396582 -410.58222 0 4700 -410.58222 -410.58222 -0.076473456 -0.17405235 -0.06362699 0.0082589757 -410.58222 0 4800 -410.58222 -410.58222 -0.017537064 -0.0038766236 -0.0018187519 -0.046915816 -410.58222 0 4900 -410.58222 -410.58222 -0.0016666301 -0.00095311442 -0.0038728969 -0.00017387884 -410.58222 0 5000 -410.58222 -410.58222 -9.6056246e-05 -9.9280736e-05 -9.9425522e-05 -8.9462478e-05 -410.58222 0 5100 -410.58222 -410.58222 3.6329845e-08 2.1432778e-08 4.5284185e-08 4.2272572e-08 -410.58222 0 5118 -410.58222 -410.58222 -1.1741409e-08 -1.1643427e-08 -4.6593833e-09 -1.8921416e-08 -410.58222 0 Loop time of 0.536918 on 1 procs for 519 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.582218308 -410.582221454 -410.582221454 Force two-norm initial, final = 0.0734636 2.39301e-11 Force max component initial, final = 0.0520988 1.61784e-11 Final line search alpha, max atom move = 1 1.61784e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47277 | 0.47277 | 0.47277 | 0.0 | 88.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014863 | 0.014863 | 0.014863 | 0.0 | 2.77 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.10 Other | | 0.0486 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 5118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5118 -410.58133 -410.58133 1.9780471 -61.919912 60.502948 7.3511056 -410.58133 0 5200 -410.58134 -410.58134 -0.067503164 -0.23344771 -0.1365709 0.16750911 -410.58134 0 5300 -410.58134 -410.58134 -0.19713161 -0.1439838 -0.071315372 -0.37609565 -410.58134 0 5400 -410.58134 -410.58134 -0.0095178492 0.0018492059 -0.024389775 -0.0060129781 -410.58134 0 5477 -410.58134 -410.58134 0.0001454923 -0.00030050665 0.00029396119 0.00044302238 -410.58134 0 Loop time of 0.403103 on 1 procs for 359 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.58133306 -410.581336545 -410.581336545 Force two-norm initial, final = 0.074387 7.55458e-07 Force max component initial, final = 0.0529435 3.78798e-07 Final line search alpha, max atom move = 1 3.78798e-07 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35364 | 0.35364 | 0.35364 | 0.0 | 87.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011365 | 0.011365 | 0.011365 | 0.0 | 2.82 Output | 5.8651e-05 | 5.8651e-05 | 5.8651e-05 | 0.0 | 0.01 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.10 Other | | 0.03763 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 5477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5477 -410.57989 -410.57989 3.2740789 -62.76859 60.505146 12.085681 -410.57989 0 5500 -410.57989 -410.57989 1.5351092 1.6165836 1.3851846 1.6035593 -410.57989 0 5600 -410.57989 -410.57989 0.01206023 0.02253884 0.0056247094 0.0080171407 -410.57989 0 5700 -410.57989 -410.57989 5.1714545e-05 -0.00036858159 -0.0001136236 0.00063734882 -410.57989 0 5800 -410.57989 -410.57989 -4.0219213e-05 -5.5626898e-05 -3.4392034e-05 -3.0638707e-05 -410.57989 0 5900 -410.57989 -410.57989 8.6285009e-08 8.1789783e-08 8.6931288e-08 9.0133956e-08 -410.57989 0 5952 -410.57989 -410.57989 5.4184336e-08 4.8231848e-08 3.7880174e-08 7.6440988e-08 -410.57989 0 Loop time of 0.466041 on 1 procs for 475 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.57988814 -410.579892254 -410.579892254 Force two-norm initial, final = 0.0754252 8.4459e-11 Force max component initial, final = 0.0536693 6.53594e-11 Final line search alpha, max atom move = 1 6.53594e-11 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40996 | 0.40996 | 0.40996 | 0.0 | 87.97 Neigh | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.18 Comm | 0.013009 | 0.013009 | 0.013009 | 0.0 | 2.79 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.10 Other | | 0.04172 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 5952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5952 -410.57791 -410.57791 4.484748 -63.495673 60.419643 16.530274 -410.57791 0 6000 -410.57791 -410.57791 0.28085303 -0.30240875 1.0348104 0.1101574 -410.57791 0 6100 -410.57791 -410.57791 0.14979131 0.21951155 -0.03491095 0.26477331 -410.57791 0 6200 -410.57791 -410.57791 0.14995961 0.059404718 0.31518043 0.0752937 -410.57791 0 6245 -410.57791 -410.57791 -0.011648298 0.0074574043 -0.020350921 -0.022051377 -410.57791 0 Loop time of 0.290954 on 1 procs for 293 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.577909969 -410.57791495 -410.57791495 Force two-norm initial, final = 0.0765295 2.74178e-05 Force max component initial, final = 0.0542911 1.88546e-05 Final line search alpha, max atom move = 1 1.88546e-05 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25582 | 0.25582 | 0.25582 | 0.0 | 87.92 Neigh | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.31 Comm | 0.0082481 | 0.0082481 | 0.0082481 | 0.0 | 2.83 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.09 Other | | 0.02566 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 6245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6245 -410.57543 -410.57543 5.6010312 -64.090429 60.227535 20.665988 -410.57543 0 6300 -410.57543 -410.57543 1.6271382 2.1312296 1.3322177 1.4179674 -410.57543 0 6400 -410.57543 -410.57543 -0.12228254 -0.2085205 -0.042436962 -0.11589014 -410.57543 0 6500 -410.57543 -410.57543 0.025599425 -0.070290943 0.017415935 0.12967328 -410.57543 0 6600 -410.57543 -410.57543 0.015540027 0.016010914 0.015723722 0.014885444 -410.57543 0 6700 -410.57543 -410.57543 5.8931136e-06 6.5347751e-06 3.7548786e-06 7.3896871e-06 -410.57543 0 6800 -410.57543 -410.57543 4.8464359e-09 1.3198191e-08 -1.8725158e-08 2.0066275e-08 -410.57543 0 6836 -410.57543 -410.57543 -6.6179418e-09 -8.2896881e-09 -3.7893426e-09 -7.7747947e-09 -410.57543 0 Loop time of 0.553818 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 = -410.575425928 -410.575431965 -410.575431965 Force two-norm initial, final = 0.0776318 1.05772e-11 Force max component initial, final = 0.0547998 7.08843e-12 Final line search alpha, max atom move = 1 7.08843e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48932 | 0.48932 | 0.48932 | 0.0 | 88.35 Neigh | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.15 Comm | 0.015264 | 0.015264 | 0.015264 | 0.0 | 2.76 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.10 Other | | 0.04778 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 6836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6836 -410.57246 -410.57246 6.6600725 -64.570471 59.990321 24.560368 -410.57246 0 6900 -410.57247 -410.57247 1.2238553 1.8527129 -0.40570341 2.2245563 -410.57247 0 7000 -410.57247 -410.57247 0.56057874 0.93118261 -0.35689031 1.1074439 -410.57247 0 7100 -410.57247 -410.57247 0.11531337 0.27263327 -0.061259971 0.13456682 -410.57247 0 7200 -410.57247 -410.57247 0.034098076 0.012910161 0.01802091 0.071363158 -410.57247 0 7300 -410.57247 -410.57247 0.0026400432 0.0017727239 0.003609705 0.0025377006 -410.57247 0 7400 -410.57247 -410.57247 7.3549821e-08 -3.2334347e-06 8.630747e-06 -5.1766628e-06 -410.57247 0 7500 -410.57247 -410.57247 -8.7780688e-09 5.6652892e-08 1.8846328e-07 -2.7145038e-07 -410.57247 0 7600 -410.57247 -410.57247 -5.1468641e-09 -8.3745824e-09 -1.5038751e-08 7.9727407e-09 -410.57247 0 7633 -410.57247 -410.57247 2.1239837e-09 3.3077669e-09 5.0165904e-10 2.5625252e-09 -410.57247 0 Loop time of 0.830095 on 1 procs for 797 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.572464185 -410.572471417 -410.572471417 Force two-norm initial, final = 0.0787499 1.40688e-11 Force max component initial, final = 0.0552105 3.06775e-12 Final line search alpha, max atom move = 1 3.06775e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73116 | 0.73116 | 0.73116 | 0.0 | 88.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023273 | 0.023273 | 0.023273 | 0.0 | 2.80 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.10 Other | | 0.07468 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 7633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7633 -410.56905 -410.56905 7.6345612 -64.905008 59.648507 28.160185 -410.56905 0 7700 -410.56906 -410.56906 0.031537208 0.33245515 -0.19495903 -0.042884503 -410.56906 0 7800 -410.56906 -410.56906 0.006038767 0.065701885 -0.065691774 0.018106189 -410.56906 0 7900 -410.56906 -410.56906 0.00072418797 0.0016596883 0.00056384386 -5.0968216e-05 -410.56906 0 8000 -410.56906 -410.56906 5.157836e-05 5.1582848e-05 5.5198676e-05 4.7953557e-05 -410.56906 0 8100 -410.56906 -410.56906 -2.648026e-08 -2.8190897e-08 -2.19229e-08 -2.9326982e-08 -410.56906 0 8115 -410.56906 -410.56906 -9.429344e-09 -1.1552856e-08 -7.8454022e-09 -8.8897735e-09 -410.56906 0 Loop time of 0.45439 on 1 procs for 482 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 = -410.569053523 -410.569062046 -410.569062046 Force two-norm initial, final = 0.0797867 1.8505e-11 Force max component initial, final = 0.0554968 9.87884e-12 Final line search alpha, max atom move = 1 9.87884e-12 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40146 | 0.40146 | 0.40146 | 0.0 | 88.35 Neigh | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.18 Comm | 0.012517 | 0.012517 | 0.012517 | 0.0 | 2.75 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.10 Other | | 0.03904 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8115 -410.56522 -410.56522 8.5402245 -65.097874 59.224517 31.49403 -410.56522 0 8200 -410.56523 -410.56523 1.3188218 2.7037448 2.1889342 -0.93621355 -410.56523 0 8300 -410.56523 -410.56523 0.1285893 0.010098624 0.29530848 0.080360814 -410.56523 0 8400 -410.56523 -410.56523 0.040712295 -0.056404724 -0.018937414 0.19747902 -410.56523 0 8500 -410.56523 -410.56523 1.7392291e-05 -0.0012646476 -0.0010308032 0.0023476277 -410.56523 0 8600 -410.56523 -410.56523 -1.5911473e-07 -1.7273748e-07 -1.4351341e-07 -1.6109331e-07 -410.56523 0 8687 -410.56523 -410.56523 7.2898597e-09 -9.1828904e-09 7.0423778e-09 2.4010092e-08 -410.56523 0 Loop time of 0.584977 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 = -410.565223193 -410.565233063 -410.565233063 Force two-norm initial, final = 0.080734 2.30314e-11 Force max component initial, final = 0.055662 2.05296e-11 Final line search alpha, max atom move = 1 2.05296e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51473 | 0.51473 | 0.51473 | 0.0 | 87.99 Neigh | 0.0012481 | 0.0012481 | 0.0012481 | 0.0 | 0.21 Comm | 0.016181 | 0.016181 | 0.016181 | 0.0 | 2.77 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.09 Other | | 0.05217 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8687 -410.561 -410.561 9.3822874 -65.143071 58.719194 34.57074 -410.561 0 8700 -410.56101 -410.56101 1.1897706 -2.5637529 0.91065327 5.2224116 -410.56101 0 8800 -410.56101 -410.56101 0.71400901 0.62473424 -0.37480367 1.8920965 -410.56101 0 8900 -410.56101 -410.56101 0.041195175 0.16230231 0.021133611 -0.059850395 -410.56101 0 9000 -410.56101 -410.56101 0.044774874 -0.097567631 0.11950646 0.11238579 -410.56101 0 9100 -410.56101 -410.56101 0.0043587016 -0.017058103 0.020058989 0.010075219 -410.56101 0 9200 -410.56101 -410.56101 1.063355e-06 3.9853683e-06 2.3556622e-05 -2.4351926e-05 -410.56101 0 9251 -410.56101 -410.56101 -1.8838353e-07 -1.5782359e-07 -2.4802145e-07 -1.5930554e-07 -410.56101 0 Loop time of 0.556501 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 = -410.561002779 -410.561014014 -410.561014014 Force two-norm initial, final = 0.0815667 6.805e-10 Force max component initial, final = 0.055701 2.12064e-10 Final line search alpha, max atom move = 1 2.12064e-10 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4908 | 0.4908 | 0.4908 | 0.0 | 88.19 Neigh | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.14 Comm | 0.015326 | 0.015326 | 0.015326 | 0.0 | 2.75 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.11 Other | | 0.04885 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 9251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9251 -410.55642 -410.55642 10.168802 -65.034837 58.135972 37.405272 -410.55642 0 9300 -410.55643 -410.55643 -0.4255707 -1.3814777 0.82035217 -0.71558662 -410.55643 0 9400 -410.55643 -410.55643 -0.0031965875 0.012524442 -0.014788822 -0.0073253823 -410.55643 0 9500 -410.55643 -410.55643 -1.554183e-05 -2.3098183e-05 2.9021035e-06 -2.6429411e-05 -410.55643 0 9600 -410.55643 -410.55643 -3.4504869e-07 -8.1336116e-07 -9.149585e-07 6.931736e-07 -410.55643 0 9676 -410.55643 -410.55643 -2.7999789e-08 -5.394986e-08 1.2630996e-08 -4.2680504e-08 -410.55643 0 Loop time of 0.420721 on 1 procs for 425 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.556422064 -410.556434652 -410.556434652 Force two-norm initial, final = 0.0822681 7.61198e-11 Force max component initial, final = 0.0556088 4.61334e-11 Final line search alpha, max atom move = 1 4.61334e-11 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37074 | 0.37074 | 0.37074 | 0.0 | 88.12 Neigh | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.19 Comm | 0.011609 | 0.011609 | 0.011609 | 0.0 | 2.76 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.10 Other | | 0.03711 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 9676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9676 -410.55151 -410.55151 10.90525 -64.76793 57.476246 40.007433 -410.55151 0 9700 -410.55152 -410.55152 -2.4519472 0.137942 -3.2725388 -4.2212447 -410.55152 0 9800 -410.55152 -410.55152 -0.35035312 -0.95223828 -0.86914143 0.77032034 -410.55152 0 9900 -410.55152 -410.55152 0.073182282 0.1067691 0.14545981 -0.032682066 -410.55152 0 10000 -410.55152 -410.55152 0.0030368583 0.070332005 -0.051280188 -0.0099412417 -410.55152 0 10100 -410.55152 -410.55152 0.00015778831 0.0002001162 0.00012037145 0.00015287729 -410.55152 0 10173 -410.55152 -410.55152 -1.6807274e-06 -1.623751e-06 -1.7900931e-06 -1.6283381e-06 -410.55152 0 Loop time of 0.484682 on 1 procs for 497 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.551510927 -410.551524828 -410.551524828 Force two-norm initial, final = 0.0828227 2.83779e-09 Force max component initial, final = 0.055381 1.5306e-09 Final line search alpha, max atom move = 1 1.5306e-09 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4272 | 0.4272 | 0.4272 | 0.0 | 88.14 Neigh | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.17 Comm | 0.013282 | 0.013282 | 0.013282 | 0.0 | 2.74 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.10 Other | | 0.04281 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 10173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10173 -410.5463 -410.5463 11.596367 -64.33933 56.742221 42.386211 -410.5463 0 10200 -410.54631 -410.54631 -0.82418048 -0.98386362 -1.240654 -0.24802384 -410.54631 0 10300 -410.54631 -410.54631 -0.63860547 -0.095887769 -1.1899345 -0.62999413 -410.54631 0 10400 -410.54631 -410.54631 -0.039241464 -0.034463007 -0.0479327 -0.035328686 -410.54631 0 10500 -410.54631 -410.54631 -0.056723269 -0.10425835 -0.011808568 -0.05410289 -410.54631 0 10600 -410.54631 -410.54631 -5.8060166e-05 -0.0017376734 -0.0014290239 0.0029925168 -410.54631 0 10699 -410.54631 -410.54631 -7.574263e-08 -4.4762859e-07 -1.7939394e-07 3.9979464e-07 -410.54631 0 Loop time of 0.533717 on 1 procs for 526 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.546299233 -410.546314383 -410.546314383 Force two-norm initial, final = 0.0832199 6.68349e-10 Force max component initial, final = 0.0550149 3.8278e-10 Final line search alpha, max atom move = 1 3.8278e-10 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47036 | 0.47036 | 0.47036 | 0.0 | 88.13 Neigh | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.15 Comm | 0.014734 | 0.014734 | 0.014734 | 0.0 | 2.76 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.10 Other | | 0.04721 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 10699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10699 -410.54082 -410.54082 12.248792 -63.745192 55.936997 44.554571 -410.54082 0 10700 -410.54082 -410.54082 -26.813952 -29.646722 -18.106858 -32.688276 -410.54082 0 10800 -410.54083 -410.54083 0.24265143 0.51070667 0.073067253 0.14418037 -410.54083 0 10900 -410.54083 -410.54083 -0.00047946263 -0.00051444787 -0.002045648 0.0011217079 -410.54083 0 11000 -410.54083 -410.54083 0.00027684457 0.0054272998 0.0016384945 -0.0062352606 -410.54083 0 11100 -410.54083 -410.54083 -9.6690907e-07 -3.7013387e-06 -3.4944632e-06 4.2950747e-06 -410.54083 0 11184 -410.54083 -410.54083 -5.6664836e-08 -6.1012369e-08 -6.5705006e-08 -4.3277133e-08 -410.54083 0 Loop time of 0.484516 on 1 procs for 485 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.540816748 -410.540833065 -410.540833065 Force two-norm initial, final = 0.0834533 8.80396e-11 Force max component initial, final = 0.0545074 5.61814e-11 Final line search alpha, max atom move = 1 5.61814e-11 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42597 | 0.42597 | 0.42597 | 0.0 | 87.92 Neigh | 0.0016298 | 0.0016298 | 0.0016298 | 0.0 | 0.34 Comm | 0.013463 | 0.013463 | 0.013463 | 0.0 | 2.78 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.09 Other | | 0.04291 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11184 -410.53509 -410.53509 12.867343 -62.983046 55.063679 46.521395 -410.53509 0 11200 -410.53511 -410.53511 5.7830323 2.1292553 0.75512781 14.464714 -410.53511 0 11300 -410.53511 -410.53511 -0.01810311 0.29190695 -0.12676914 -0.21944714 -410.53511 0 11400 -410.53511 -410.53511 0.00065766375 0.00080917639 0.0002453755 0.00091843934 -410.53511 0 11500 -410.53511 -410.53511 -3.0231688e-06 -7.4047666e-06 -2.8020108e-06 1.137271e-06 -410.53511 0 11600 -410.53511 -410.53511 -1.6247852e-08 -1.8122282e-07 1.6632207e-07 -3.3842805e-08 -410.53511 0 11664 -410.53511 -410.53511 6.5677538e-09 8.0309972e-10 1.0683868e-09 1.7831775e-08 -410.53511 0 Loop time of 0.458736 on 1 procs for 480 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.535093046 -410.535110432 -410.535110432 Force two-norm initial, final = 0.083518 1.81708e-11 Force max component initial, final = 0.0538561 1.52475e-11 Final line search alpha, max atom move = 1 1.52475e-11 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40426 | 0.40426 | 0.40426 | 0.0 | 88.13 Neigh | 0.001672 | 0.001672 | 0.001672 | 0.0 | 0.36 Comm | 0.012789 | 0.012789 | 0.012789 | 0.0 | 2.79 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.10 Other | | 0.03945 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11664 -410.52916 -410.52916 13.459594 -62.04177 54.124999 48.295553 -410.52916 0 11700 -410.52918 -410.52918 -1.0400666 -0.91934716 -1.2358564 -0.96499637 -410.52918 0 11800 -410.52918 -410.52918 -0.06898084 0.060213121 -0.14426456 -0.12289109 -410.52918 0 11900 -410.52918 -410.52918 -0.025394249 -0.066981801 0.028934494 -0.038135441 -410.52918 0 11940 -410.52918 -410.52918 -0.0047099142 -0.0026065885 -0.0069849568 -0.0045381974 -410.52918 0 Loop time of 0.273292 on 1 procs for 276 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.529157436 -410.529175782 -410.529175782 Force two-norm initial, final = 0.0834064 9.03052e-06 Force max component initial, final = 0.0530518 5.97265e-06 Final line search alpha, max atom move = 1 5.97265e-06 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24134 | 0.24134 | 0.24134 | 0.0 | 88.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075235 | 0.0075235 | 0.0075235 | 0.0 | 2.75 Output | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.02 Modify | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.11 Other | | 0.02408 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 11940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11940 -410.52304 -410.52304 14.050784 -60.860816 53.121534 49.891634 -410.52304 0 12000 -410.52306 -410.52306 -0.61298002 -1.4729181 -0.79236831 0.42634634 -410.52306 0 12100 -410.52306 -410.52306 -0.38686775 -0.59390745 0.48187888 -1.0485747 -410.52306 0 12200 -410.52306 -410.52306 -0.12777421 -0.29736866 0.035766535 -0.12172049 -410.52306 0 12300 -410.52306 -410.52306 -0.083370449 -0.057563353 -0.015214348 -0.17733365 -410.52306 0 12400 -410.52306 -410.52306 0.010060336 0.0046152146 0.0064902525 0.01907554 -410.52306 0 12441 -410.52306 -410.52306 -0.00061651356 -0.00046029267 -0.0014456212 5.6373175e-05 -410.52306 0 Loop time of 0.478629 on 1 procs for 501 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.523038793 -410.523057983 -410.523057983 Force two-norm initial, final = 0.0830885 1.3943e-06 Force max component initial, final = 0.0520424 1.23613e-06 Final line search alpha, max atom move = 1 1.23613e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42351 | 0.42351 | 0.42351 | 0.0 | 88.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013148 | 0.013148 | 0.013148 | 0.0 | 2.75 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.10 Other | | 0.04141 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 12441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12441 -410.51677 -410.51677 14.665236 -59.415215 52.077623 51.333301 -410.51677 0 12500 -410.51679 -410.51679 -0.83564222 -1.2657971 -0.16878045 -1.0723491 -410.51679 0 12600 -410.51679 -410.51679 -0.48625887 -0.30095737 -0.31326872 -0.84455051 -410.51679 0 12700 -410.51679 -410.51679 -0.099843189 -0.054158396 -0.068104185 -0.17726699 -410.51679 0 12800 -410.51679 -410.51679 0.0015282717 0.0015112612 0.0015097555 0.0015637983 -410.51679 0 12900 -410.51679 -410.51679 -2.4780985e-07 -3.812347e-07 1.0720706e-07 -4.6940191e-07 -410.51679 0 13000 -410.51679 -410.51679 4.8689351e-09 -4.1731214e-10 9.6072512e-09 5.4168662e-09 -410.51679 0 13035 -410.51679 -410.51679 -9.0254001e-09 -1.6487651e-08 4.1515206e-09 -1.474007e-08 -410.51679 0 Loop time of 0.578209 on 1 procs for 594 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 = -410.51676538 -410.516785295 -410.516785295 Force two-norm initial, final = 0.0825718 1.99475e-11 Force max component initial, final = 0.0508068 1.40997e-11 Final line search alpha, max atom move = 1 1.40997e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51048 | 0.51048 | 0.51048 | 0.0 | 88.29 Neigh | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.14 Comm | 0.015908 | 0.015908 | 0.015908 | 0.0 | 2.75 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.10 Other | | 0.05033 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4360 ave 4360 max 4360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 13035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13035 -410.51036 -410.51036 15.287693 -57.72036 50.978205 52.605234 -410.51036 0 13100 -410.51039 -410.51039 -0.21485367 -0.13480713 -0.092202818 -0.41755107 -410.51039 0 13200 -410.51039 -410.51039 -0.098235483 0.028844804 0.014044539 -0.33759579 -410.51039 0 13300 -410.51039 -410.51039 -0.044597417 -0.0467596 -0.018672985 -0.068359665 -410.51039 0 13400 -410.51039 -410.51039 0.00081128368 0.013017436 -0.0041227728 -0.006460812 -410.51039 0 13448 -410.51039 -410.51039 0.00015308768 0.00011861664 0.00015689827 0.00018374814 -410.51039 0 Loop time of 0.4227 on 1 procs for 413 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 = -410.510364786 -410.5103853 -410.5103853 Force two-norm initial, final = 0.0818508 6.68009e-07 Force max component initial, final = 0.049358 1.57125e-07 Final line search alpha, max atom move = 1 1.57125e-07 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37016 | 0.37016 | 0.37016 | 0.0 | 87.57 Neigh | 0.002054 | 0.002054 | 0.002054 | 0.0 | 0.49 Comm | 0.011737 | 0.011737 | 0.011737 | 0.0 | 2.78 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.09 Other | | 0.0383 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13448 -410.50386 -410.50386 15.940109 -55.740239 49.833107 53.72746 -410.50386 0 13500 -410.50388 -410.50388 -0.94034172 -1.1183411 -1.0242233 -0.6784607 -410.50388 0 13600 -410.50388 -410.50388 -0.77095737 -0.90822688 -0.82131129 -0.58333393 -410.50388 0 13700 -410.50388 -410.50388 -0.55023254 -0.4262476 -0.82416079 -0.40028923 -410.50388 0 13800 -410.50388 -410.50388 -0.1578893 0.1701243 0.30719434 -0.95098654 -410.50388 0 13900 -410.50388 -410.50388 -5.4403221e-05 0.0039008889 0.0013956308 -0.0054597294 -410.50388 0 13987 -410.50388 -410.50388 5.5613877e-08 2.295301e-05 -1.7933387e-05 -4.8527808e-06 -410.50388 0 Loop time of 0.550296 on 1 procs for 539 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.503863836 -410.503884827 -410.503884827 Force two-norm initial, final = 0.0809237 4.26439e-08 Force max component initial, final = 0.0476653 1.9629e-08 Final line search alpha, max atom move = 1 1.9629e-08 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48373 | 0.48373 | 0.48373 | 0.0 | 87.90 Neigh | 0.001651 | 0.001651 | 0.001651 | 0.0 | 0.30 Comm | 0.015288 | 0.015288 | 0.015288 | 0.0 | 2.78 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.10 Other | | 0.04898 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13987 -410.49729 -410.49729 16.636729 -53.443159 48.64847 54.704877 -410.49729 0 14000 -410.49731 -410.49731 3.6394594 5.8345043 7.5880711 -2.504197 -410.49731 0 14100 -410.49731 -410.49731 0.16245816 -0.049402616 0.23113191 0.30564519 -410.49731 0 14200 -410.49731 -410.49731 0.13781634 0.27420517 0.10118469 0.038059138 -410.49731 0 14300 -410.49731 -410.49731 0.073640721 -0.029832956 0.10090162 0.1498535 -410.49731 0 14400 -410.49731 -410.49731 9.9708454e-06 -3.9165226e-05 -1.446601e-05 8.3543773e-05 -410.49731 0 14500 -410.49731 -410.49731 3.4949161e-06 2.8037448e-06 5.1508508e-06 2.5301527e-06 -410.49731 0 14562 -410.49731 -410.49731 1.4782316e-08 2.4428505e-08 3.0471781e-08 -1.0553339e-08 -410.49731 0 Loop time of 0.566305 on 1 procs for 575 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 = -410.497288425 -410.497309771 -410.497309771 Force two-norm initial, final = 0.0797853 5.58768e-11 Force max component initial, final = 0.0467805 2.60573e-11 Final line search alpha, max atom move = 1 2.60573e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49986 | 0.49986 | 0.49986 | 0.0 | 88.27 Neigh | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.14 Comm | 0.015653 | 0.015653 | 0.015653 | 0.0 | 2.76 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.10 Other | | 0.04934 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14562 -410.49066 -410.49066 17.372536 -50.846458 47.427165 55.536903 -410.49066 0 14600 -410.49068 -410.49068 2.7316306 0.29426258 4.0390451 3.8615843 -410.49068 0 14700 -410.49069 -410.49069 0.010136584 0.0015768014 0.098701259 -0.069868308 -410.49069 0 14800 -410.49069 -410.49069 0.0038529453 0.00073307055 -0.0038113914 0.014637157 -410.49069 0 14812 -410.49069 -410.49069 0.018843938 0.051725787 -0.020570181 0.025376207 -410.49069 0 Loop time of 0.263218 on 1 procs for 250 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 = -410.490663448 -410.490685029 -410.490685029 Force two-norm initial, final = 0.0784533 5.35131e-05 Force max component initial, final = 0.0474926 4.4236e-05 Final line search alpha, max atom move = 1 4.4236e-05 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22948 | 0.22948 | 0.22948 | 0.0 | 87.18 Neigh | 0.0029218 | 0.0029218 | 0.0029218 | 0.0 | 1.11 Comm | 0.0073936 | 0.0073936 | 0.0073936 | 0.0 | 2.81 Output | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.02 Modify | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.09 Other | | 0.02314 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14812 -410.48401 -410.48401 18.166253 -47.912763 46.151991 56.259532 -410.48401 0 14900 -410.48403 -410.48403 -0.50227847 -0.52808343 -0.66842412 -0.31032786 -410.48403 0 15000 -410.48403 -410.48403 -0.1614767 0.16136671 -0.84826916 0.20247235 -410.48403 0 15100 -410.48403 -410.48403 -0.063182885 0.036573338 -0.27535941 0.04923742 -410.48403 0 15200 -410.48403 -410.48403 -0.0022239046 0.034082012 -0.034964637 -0.0057890883 -410.48403 0 15300 -410.48403 -410.48403 -0.00017502515 -0.00012312167 -0.00015647934 -0.00024547443 -410.48403 0 15400 -410.48403 -410.48403 -2.5775547e-08 1.1785023e-07 -2.4623322e-07 5.1056349e-08 -410.48403 0 15495 -410.48403 -410.48403 -3.8060304e-09 -7.5935717e-09 8.3339413e-09 -1.2158461e-08 -410.48403 0 Loop time of 0.686294 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 = -410.484012797 -410.484034483 -410.484034483 Force two-norm initial, final = 0.0769331 1.59427e-11 Force max component initial, final = 0.0481112 1.03973e-11 Final line search alpha, max atom move = 1 1.03973e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60311 | 0.60311 | 0.60311 | 0.0 | 87.88 Neigh | 0.0042 | 0.0042 | 0.0042 | 0.0 | 0.61 Comm | 0.018943 | 0.018943 | 0.018943 | 0.0 | 2.76 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.09 Other | | 0.05929 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15495 -410.47736 -410.47736 18.962905 -44.812629 44.888402 56.812944 -410.47736 0 15500 -410.47738 -410.47738 -17.856236 -33.602392 6.5939867 -26.560301 -410.47738 0 15600 -410.47738 -410.47738 -0.69802643 0.37691122 -1.2865363 -1.1844542 -410.47738 0 15700 -410.47738 -410.47738 -0.98945005 -0.69308654 -1.5956704 -0.67959321 -410.47738 0 15800 -410.47738 -410.47738 -0.47653475 -0.62195814 -0.84139696 0.033750844 -410.47738 0 15900 -410.47738 -410.47738 -0.019849041 -0.019246714 -0.023334967 -0.016965442 -410.47738 0 15961 -410.47738 -410.47738 -0.0083729052 0.0030516075 -0.0087974772 -0.019372846 -410.47738 0 Loop time of 0.485349 on 1 procs for 466 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.477359248 -410.477380962 -410.477380962 Force two-norm initial, final = 0.0753105 1.86484e-05 Force max component initial, final = 0.0485851 1.6567e-05 Final line search alpha, max atom move = 1 1.6567e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42602 | 0.42602 | 0.42602 | 0.0 | 87.78 Neigh | 0.0024891 | 0.0024891 | 0.0024891 | 0.0 | 0.51 Comm | 0.013352 | 0.013352 | 0.013352 | 0.0 | 2.75 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.10 Other | | 0.04289 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15961 -410.47072 -410.47072 19.801937 -41.413856 43.568171 57.251497 -410.47072 0 16000 -410.47075 -410.47075 -0.33975795 -0.4267646 -0.21340985 -0.3790994 -410.47075 0 16100 -410.47075 -410.47075 0.42174002 0.021520947 0.75673006 0.48696905 -410.47075 0 16200 -410.47075 -410.47075 0.48438557 0.017032982 0.29458186 1.1415419 -410.47075 0 16300 -410.47075 -410.47075 0.12249328 0.017141661 0.13692945 0.21340872 -410.47075 0 16400 -410.47075 -410.47075 0.0071580535 0.010193389 0.0083574584 0.0029233134 -410.47075 0 16500 -410.47075 -410.47075 1.9817469e-06 1.9344894e-05 4.2538025e-06 -1.7653456e-05 -410.47075 0 16600 -410.47075 -410.47075 4.0555226e-08 3.3180578e-08 5.191247e-08 3.657263e-08 -410.47075 0 16666 -410.47075 -410.47075 -4.6756028e-08 -8.9582012e-09 -6.1373554e-08 -6.9936327e-08 -410.47075 0 Loop time of 0.725993 on 1 procs for 705 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 = -410.470724613 -410.470746231 -410.470746231 Force two-norm initial, final = 0.0735392 8.01485e-11 Force max component initial, final = 0.0489608 5.98079e-11 Final line search alpha, max atom move = 1 5.98079e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63656 | 0.63656 | 0.63656 | 0.0 | 87.68 Neigh | 0.0042961 | 0.0042961 | 0.0042961 | 0.0 | 0.59 Comm | 0.020187 | 0.020187 | 0.020187 | 0.0 | 2.78 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.09 Other | | 0.06414 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16666 -410.46413 -410.46413 20.676283 -37.810732 42.23951 57.60007 -410.46413 0 16700 -410.46415 -410.46415 0.42600955 0.15707976 0.40174752 0.71920137 -410.46415 0 16800 -410.46415 -410.46415 -0.032877238 -0.026731839 -0.063054693 -0.0088451804 -410.46415 0 16900 -410.46415 -410.46415 -0.0004291104 -0.00047126923 -0.00035190736 -0.0004641546 -410.46415 0 16967 -410.46415 -410.46415 3.1106429e-05 -1.4482446e-05 1.6802108e-05 9.0999625e-05 -410.46415 0 Loop time of 0.305658 on 1 procs for 301 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.464129581 -410.464151012 -410.464151012 Force two-norm initial, final = 0.0717124 8.05908e-08 Force max component initial, final = 0.0492596 7.7822e-08 Final line search alpha, max atom move = 1 7.7822e-08 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26682 | 0.26682 | 0.26682 | 0.0 | 87.30 Neigh | 0.0035224 | 0.0035224 | 0.0035224 | 0.0 | 1.15 Comm | 0.0084896 | 0.0084896 | 0.0084896 | 0.0 | 2.78 Output | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.02 Modify | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.09 Other | | 0.02648 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16967 -410.45759 -410.45759 21.547062 -34.029161 40.876514 57.793833 -410.45759 0 17000 -410.45761 -410.45761 -0.4501265 0.82399579 0.4283646 -2.6027399 -410.45761 0 17100 -410.45761 -410.45761 0.28018212 0.22506656 0.46319101 0.1522888 -410.45761 0 17200 -410.45762 -410.45762 -0.26828893 -0.32559057 -0.27424319 -0.20503303 -410.45762 0 17300 -410.45762 -410.45762 0.020181177 0.030216728 0.018371897 0.011954907 -410.45762 0 17400 -410.45762 -410.45762 -0.0004345379 0.0001640193 -0.00073790915 -0.00072972386 -410.45762 0 17500 -410.45762 -410.45762 6.9787685e-07 5.6597315e-07 7.2003991e-07 8.0761749e-07 -410.45762 0 17589 -410.45762 -410.45762 -5.8127778e-09 -1.3970126e-08 -3.2024737e-09 -2.6573354e-10 -410.45762 0 Loop time of 0.627906 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 = -410.457593874 -410.457615013 -410.457615013 Force two-norm initial, final = 0.0698066 1.29711e-11 Force max component initial, final = 0.0494261 1.1948e-11 Final line search alpha, max atom move = 1 1.1948e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55185 | 0.55185 | 0.55185 | 0.0 | 87.89 Neigh | 0.002907 | 0.002907 | 0.002907 | 0.0 | 0.46 Comm | 0.017496 | 0.017496 | 0.017496 | 0.0 | 2.79 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.09 Other | | 0.05496 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17589 -410.45114 -410.45114 22.408593 -30.109751 39.489768 57.845763 -410.45114 0 17600 -410.45115 -410.45115 -9.0819505 -2.6055498 -10.021183 -14.619119 -410.45115 0 17700 -410.45116 -410.45116 -0.037863133 0.16852657 -0.13485596 -0.14726001 -410.45116 0 17800 -410.45116 -410.45116 -0.039107518 -0.10519906 -0.085509914 0.073386423 -410.45116 0 17900 -410.45116 -410.45116 -0.0042372846 -0.011785774 0.00053151511 -0.0014575944 -410.45116 0 18000 -410.45116 -410.45116 0.00031490855 -0.0013210925 0.0014129514 0.00085286667 -410.45116 0 18100 -410.45116 -410.45116 2.6590171e-08 1.2166963e-08 7.9017632e-08 -1.1414083e-08 -410.45116 0 18164 -410.45116 -410.45116 3.2464685e-08 2.86102e-08 2.4664717e-08 4.4119137e-08 -410.45116 0 Loop time of 0.589852 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 = -410.451136216 -410.451156971 -410.451156971 Force two-norm initial, final = 0.0678642 5.01503e-11 Force max component initial, final = 0.0494713 3.77315e-11 Final line search alpha, max atom move = 1 3.77315e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51839 | 0.51839 | 0.51839 | 0.0 | 87.89 Neigh | 0.0025077 | 0.0025077 | 0.0025077 | 0.0 | 0.43 Comm | 0.016276 | 0.016276 | 0.016276 | 0.0 | 2.76 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.09 Other | | 0.05201 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19766 ave 19766 max 19766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19766 Ave neighs/atom = 170.397 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18164 -410.44477 -410.44477 23.244401 -26.09446 38.07944 57.748224 -410.44477 0 18200 -410.44479 -410.44479 -1.0200863 -3.56673 1.1050206 -0.5985496 -410.44479 0 18300 -410.44479 -410.44479 -0.026966355 -0.03861229 -0.068733577 0.026446803 -410.44479 0 18400 -410.44479 -410.44479 -0.0036711892 -0.0053420994 -0.0043773718 -0.0012940964 -410.44479 0 18500 -410.44479 -410.44479 -0.0011552597 -0.0016849055 -0.00088509985 -0.00089577375 -410.44479 0 18600 -410.44479 -410.44479 -1.5065719e-07 4.7839648e-07 -7.8236928e-07 -1.4799878e-07 -410.44479 0 18646 -410.44479 -410.44479 -1.9560953e-09 7.7855918e-09 -4.4139937e-09 -9.2398839e-09 -410.44479 0 Loop time of 0.489345 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 = -410.444774417 -410.444794695 -410.444794695 Force two-norm initial, final = 0.0659087 1.83916e-11 Force max component initial, final = 0.0493887 7.90226e-12 Final line search alpha, max atom move = 1 7.90226e-12 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42638 | 0.42638 | 0.42638 | 0.0 | 87.13 Neigh | 0.0058422 | 0.0058422 | 0.0058422 | 0.0 | 1.19 Comm | 0.013713 | 0.013713 | 0.013713 | 0.0 | 2.80 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.09 Other | | 0.04288 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18646 -410.43853 -410.43853 24.039762 -22.025082 36.64587 57.498498 -410.43853 0 18700 -410.43855 -410.43855 3.9805145 3.0157127 3.9800228 4.945808 -410.43855 0 18800 -410.43855 -410.43855 -0.010841521 -0.019665355 -0.0099828867 -0.0028763224 -410.43855 0 18882 -410.43855 -410.43855 1.9604667e-06 -0.00011635817 -0.00057041337 0.00069265294 -410.43855 0 Loop time of 0.253692 on 1 procs for 236 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.438525421 -410.438545136 -410.438545136 Force two-norm initial, final = 0.0639634 1.0577e-06 Force max component initial, final = 0.049176 5.92391e-07 Final line search alpha, max atom move = 1 5.92391e-07 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21983 | 0.21983 | 0.21983 | 0.0 | 86.65 Neigh | 0.0040834 | 0.0040834 | 0.0040834 | 0.0 | 1.61 Comm | 0.0071759 | 0.0071759 | 0.0071759 | 0.0 | 2.83 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.10 Other | | 0.0223 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19750 ave 19750 max 19750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19750 Ave neighs/atom = 170.259 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18882 -410.43241 -410.43241 24.788424 -17.936595 35.190756 57.111111 -410.43241 0 18900 -410.43242 -410.43242 9.0103004 23.251701 3.4874672 0.29173267 -410.43242 0 19000 -410.43242 -410.43242 -0.0016228818 -0.030029868 0.020953433 0.0042077897 -410.43242 0 19095 -410.43242 -410.43242 0.00035280195 0.0026828602 -0.0047954569 0.0031710025 -410.43242 0 Loop time of 0.214579 on 1 procs for 213 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.432405347 -410.432424422 -410.432424422 Force two-norm initial, final = 0.0620585 5.45201e-06 Force max component initial, final = 0.0488455 4.10145e-06 Final line search alpha, max atom move = 1 4.10145e-06 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18315 | 0.18315 | 0.18315 | 0.0 | 85.35 Neigh | 0.007091 | 0.007091 | 0.007091 | 0.0 | 3.30 Comm | 0.0061681 | 0.0061681 | 0.0061681 | 0.0 | 2.87 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.10 Other | | 0.01793 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19738 ave 19738 max 19738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19738 Ave neighs/atom = 170.155 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 : 19095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19095 -410.42643 -410.42643 25.474547 -13.873117 33.71073 56.586026 -410.42643 0 19100 -410.42644 -410.42644 -21.054628 -22.98847 -12.26986 -27.905556 -410.42644 0 19200 -410.42645 -410.42645 2.1328396 0.26836144 2.8892088 3.2409485 -410.42645 0 19300 -410.42645 -410.42645 0.1538938 0.43452802 -0.2423674 0.26952079 -410.42645 0 19400 -410.42645 -410.42645 0.036037309 -0.10615001 0.0092789885 0.20498295 -410.42645 0 19500 -410.42645 -410.42645 4.691566e-05 -0.00019546983 0.00040191408 -6.5697268e-05 -410.42645 0 19600 -410.42645 -410.42645 -2.6495907e-06 -1.6124832e-06 -2.3820617e-06 -3.9542271e-06 -410.42645 0 19643 -410.42645 -410.42645 -1.3548685e-08 -4.1426337e-08 1.3975148e-08 -1.3194865e-08 -410.42645 0 Loop time of 0.535058 on 1 procs for 548 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.426429549 -410.42644791 -410.42644791 Force two-norm initial, final = 0.0602109 4.25542e-11 Force max component initial, final = 0.0483974 3.54327e-11 Final line search alpha, max atom move = 1 3.54327e-11 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47056 | 0.47056 | 0.47056 | 0.0 | 87.95 Neigh | 0.0028269 | 0.0028269 | 0.0028269 | 0.0 | 0.53 Comm | 0.014725 | 0.014725 | 0.014725 | 0.0 | 2.75 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.10 Other | | 0.04631 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19738 ave 19738 max 19738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19738 Ave neighs/atom = 170.155 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19643 -410.42061 -410.42061 26.075462 -9.8973437 32.217516 55.906214 -410.42061 0 19700 -410.42063 -410.42063 2.0926694 1.7355582 3.6803609 0.86208904 -410.42063 0 19800 -410.42063 -410.42063 0.70658882 1.3844159 0.68808541 0.047265112 -410.42063 0 19900 -410.42063 -410.42063 0.27452352 0.3140169 0.45625806 0.053295587 -410.42063 0 20000 -410.42063 -410.42063 0.061170403 0.079460447 0.029830464 0.074220296 -410.42063 0 20100 -410.42063 -410.42063 0.0013988006 0.0014651325 0.001455508 0.0012757611 -410.42063 0 20191 -410.42063 -410.42063 -1.5609713e-06 -9.1618533e-07 -1.4248595e-06 -2.3418691e-06 -410.42063 0 Loop time of 0.587116 on 1 procs for 548 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.420612683 -410.420630262 -410.420630262 Force two-norm initial, final = 0.0584275 9.16169e-09 Force max component initial, final = 0.0478168 2.003e-09 Final line search alpha, max atom move = 1 2.003e-09 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51578 | 0.51578 | 0.51578 | 0.0 | 87.85 Neigh | 0.0024798 | 0.0024798 | 0.0024798 | 0.0 | 0.42 Comm | 0.01608 | 0.01608 | 0.01608 | 0.0 | 2.74 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.10 Other | | 0.05211 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19738 ave 19738 max 19738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19738 Ave neighs/atom = 170.155 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20191 -410.41497 -410.41497 26.569017 -6.0577368 30.695167 55.069622 -410.41497 0 20200 -410.41498 -410.41498 -6.5259082 3.4981933 -19.563844 -3.5120736 -410.41498 0 20300 -410.41499 -410.41499 -0.36258146 -0.29900538 -0.59943483 -0.18930417 -410.41499 0 20400 -410.41499 -410.41499 -0.36270437 -0.57312531 -0.23959472 -0.27539306 -410.41499 0 20500 -410.41499 -410.41499 -0.33849533 -0.6377745 -0.18382251 -0.19388899 -410.41499 0 20600 -410.41499 -410.41499 0.07886795 0.25211787 -0.034544009 0.019029987 -410.41499 0 20700 -410.41499 -410.41499 0.003174323 0.0094612543 0.0069533217 -0.0068916072 -410.41499 0 20800 -410.41499 -410.41499 0.00070654839 0.0015039371 0.00046934634 0.00014636176 -410.41499 0 20900 -410.41499 -410.41499 0.00028720837 0.00040148293 0.00017318361 0.00028695858 -410.41499 0 20981 -410.41499 -410.41499 -2.0643643e-07 -4.1734491e-07 -4.5397424e-07 2.5200988e-07 -410.41499 0 Loop time of 0.83948 on 1 procs for 790 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.414968804 -410.414985533 -410.414985533 Force two-norm initial, final = 0.0567026 7.0073e-10 Force max component initial, final = 0.0471022 3.88299e-10 Final line search alpha, max atom move = 1 3.88299e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73712 | 0.73712 | 0.73712 | 0.0 | 87.81 Neigh | 0.0032868 | 0.0032868 | 0.0032868 | 0.0 | 0.39 Comm | 0.023316 | 0.023316 | 0.023316 | 0.0 | 2.78 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.10 Other | | 0.07479 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19738 ave 19738 max 19738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19738 Ave neighs/atom = 170.155 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 : 20981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20981 -410.40951 -410.40951 26.932632 -2.4129941 29.147402 54.063489 -410.40951 0 21000 -410.40953 -410.40953 1.393111 -3.0122756 -3.6626336 10.854242 -410.40953 0 21100 -410.40953 -410.40953 1.0700042 0.26296144 0.2686701 2.6783811 -410.40953 0 21200 -410.40953 -410.40953 0.29308386 0.62072409 -0.11808597 0.37661346 -410.40953 0 21300 -410.40953 -410.40953 0.041233325 0.083761184 0.037542733 0.0023960564 -410.40953 0 21400 -410.40953 -410.40953 0.00033325547 0.00082266199 -0.0096469745 0.0098240789 -410.40953 0 21500 -410.40953 -410.40953 7.5672276e-07 5.3116369e-07 3.9885758e-07 1.340147e-06 -410.40953 0 21600 -410.40953 -410.40953 -9.9950255e-09 -1.3994891e-08 -1.9166175e-09 -1.4073568e-08 -410.40953 0 21608 -410.40953 -410.40953 5.1638099e-10 1.3257914e-10 1.7025261e-09 -2.8596224e-10 -410.40953 0 Loop time of 0.626551 on 1 procs for 627 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.409511437 -410.409527252 -410.409527252 Force two-norm initial, final = 0.0550232 2.07678e-12 Force max component initial, final = 0.0462426 1.45626e-12 Final line search alpha, max atom move = 1 1.45626e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55165 | 0.55165 | 0.55165 | 0.0 | 88.05 Neigh | 0.0024402 | 0.0024402 | 0.0024402 | 0.0 | 0.39 Comm | 0.017245 | 0.017245 | 0.017245 | 0.0 | 2.75 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.03 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.09 Other | | 0.05446 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21608 -410.40425 -410.40425 27.143108 0.98069637 27.572066 52.876561 -410.40425 0 21700 -410.40427 -410.40427 -0.0037416148 -0.019731072 0.014862757 -0.0063565292 -410.40427 0 21800 -410.40427 -410.40427 -0.0078938581 0.0014652238 -0.0087412185 -0.01640558 -410.40427 0 21900 -410.40427 -410.40427 -1.7846901e-05 -1.1092414e-05 2.3246901e-05 -6.5695192e-05 -410.40427 0 22000 -410.40427 -410.40427 3.9263602e-08 1.3914832e-06 -1.3157698e-06 4.2077346e-08 -410.40427 0 22014 -410.40427 -410.40427 3.21766e-08 2.8744812e-06 -2.7458134e-06 -3.2138049e-08 -410.40427 0 Loop time of 0.410237 on 1 procs for 406 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.404253659 -410.404268501 -410.404268501 Force two-norm initial, final = 0.0533644 3.5538e-09 Force max component initial, final = 0.0452283 2.45877e-09 Final line search alpha, max atom move = 1 2.45877e-09 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35866 | 0.35866 | 0.35866 | 0.0 | 87.43 Neigh | 0.0042331 | 0.0042331 | 0.0042331 | 0.0 | 1.03 Comm | 0.011425 | 0.011425 | 0.011425 | 0.0 | 2.79 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.02 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.09 Other | | 0.03547 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22014 -410.39921 -410.39921 27.178969 4.0711361 25.966694 51.499078 -410.39921 0 22100 -410.39922 -410.39922 -0.10214132 -0.034275655 -0.086196058 -0.18595226 -410.39922 0 22200 -410.39922 -410.39922 0.0072882509 0.0080524239 0.0084144438 0.0053978849 -410.39922 0 22300 -410.39922 -410.39922 4.5140129e-05 1.8575896e-05 7.2380255e-05 4.4464236e-05 -410.39922 0 22400 -410.39922 -410.39922 -4.2436875e-09 -7.7464236e-09 -3.4136167e-09 -1.5710223e-09 -410.39922 0 22428 -410.39922 -410.39922 -6.2693685e-07 -8.4074975e-07 -5.7530247e-07 -4.6475833e-07 -410.39922 0 Loop time of 0.417334 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 = -410.399208158 -410.39922197 -410.39922197 Force two-norm initial, final = 0.0516935 9.61462e-10 Force max component initial, final = 0.0440509 7.19171e-10 Final line search alpha, max atom move = 1 7.19171e-10 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36509 | 0.36509 | 0.36509 | 0.0 | 87.48 Neigh | 0.0041978 | 0.0041978 | 0.0041978 | 0.0 | 1.01 Comm | 0.01154 | 0.01154 | 0.01154 | 0.0 | 2.77 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.09 Other | | 0.03606 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22428 -410.39439 -410.39439 27.021264 6.8099449 24.330137 49.923711 -410.39439 0 22500 -410.3944 -410.3944 2.0122281 4.6118474 3.0678568 -1.6430198 -410.3944 0 22600 -410.3944 -410.3944 0.34461359 0.12123662 0.85090151 0.06170265 -410.3944 0 22700 -410.3944 -410.3944 0.10564478 -0.034683025 0.12931436 0.22230301 -410.3944 0 22800 -410.3944 -410.3944 -0.00016032333 -0.0073449523 0.0078808357 -0.0010168534 -410.3944 0 22868 -410.3944 -410.3944 0.00069963455 0.00058803817 0.00078556337 0.0007253021 -410.3944 0 Loop time of 0.448232 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 = -410.394387269 -410.394400003 -410.394400003 Force two-norm initial, final = 0.0499728 1.05849e-06 Force max component initial, final = 0.0427043 6.71977e-07 Final line search alpha, max atom move = 1 6.71977e-07 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39331 | 0.39331 | 0.39331 | 0.0 | 87.75 Neigh | 0.0029349 | 0.0029349 | 0.0029349 | 0.0 | 0.65 Comm | 0.012392 | 0.012392 | 0.012392 | 0.0 | 2.76 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.09 Other | | 0.0391 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 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 : 22868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22868 -410.3898 -410.3898 26.661037 9.16608 22.660696 48.156334 -410.3898 0 22900 -410.38981 -410.38981 0.10295488 -0.0035186544 0.13584866 0.17653463 -410.38981 0 23000 -410.38981 -410.38981 0.10974299 0.14878268 0.091026264 0.089420013 -410.38981 0 23100 -410.38981 -410.38981 0.0017528459 0.0063683632 0.0033070202 -0.0044168457 -410.38981 0 23200 -410.38981 -410.38981 0.00051379598 -0.0010158327 0.00038751696 0.0021697037 -410.38981 0 23261 -410.38981 -410.38981 0.0001615301 0.00030072396 1.9975149e-05 0.0001638912 -410.38981 0 Loop time of 0.381745 on 1 procs for 393 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.389803012 -410.389814629 -410.389814629 Force two-norm initial, final = 0.0481714 2.94586e-07 Force max component initial, final = 0.0411933 2.57246e-07 Final line search alpha, max atom move = 1 2.57246e-07 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3357 | 0.3357 | 0.3357 | 0.0 | 87.94 Neigh | 0.0024869 | 0.0024869 | 0.0024869 | 0.0 | 0.65 Comm | 0.010546 | 0.010546 | 0.010546 | 0.0 | 2.76 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.09 Other | | 0.03257 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19722 ave 19722 max 19722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19722 Ave neighs/atom = 170.017 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 : 23261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23261 -410.38547 -410.38547 26.093312 11.116771 20.955034 46.20813 -410.38547 0 23300 -410.38548 -410.38548 -0.6749122 -1.8966932 -1.5308264 1.402783 -410.38548 0 23400 -410.38548 -410.38548 -0.00075172176 -0.019754466 -0.0085466368 0.026045938 -410.38548 0 23500 -410.38548 -410.38548 0.0011187023 0.00039856379 0.0011895314 0.0017680116 -410.38548 0 23600 -410.38548 -410.38548 0.00022247628 0.00023151162 0.00047987668 -4.3959468e-05 -410.38548 0 23700 -410.38548 -410.38548 5.0021612e-07 5.0447526e-07 4.0452532e-07 5.9164779e-07 -410.38548 0 23788 -410.38548 -410.38548 1.5199768e-08 3.3615738e-08 -2.0274532e-09 1.4011019e-08 -410.38548 0 Loop time of 0.531491 on 1 procs for 527 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.385467141 -410.385477618 -410.385477618 Force two-norm initial, final = 0.0462616 3.1342e-11 Force max component initial, final = 0.0395276 2.87562e-11 Final line search alpha, max atom move = 1 2.87562e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46805 | 0.46805 | 0.46805 | 0.0 | 88.06 Neigh | 0.0016348 | 0.0016348 | 0.0016348 | 0.0 | 0.31 Comm | 0.014538 | 0.014538 | 0.014538 | 0.0 | 2.74 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.10 Other | | 0.04664 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23788 -410.38139 -410.38139 25.310438 12.638876 19.214222 44.078217 -410.38139 0 23800 -410.3814 -410.3814 0.80618954 4.3195927 -9.3540757 7.4530516 -410.3814 0 23900 -410.3814 -410.3814 0.28791479 0.31165814 0.4360074 0.11607882 -410.3814 0 24000 -410.3814 -410.3814 0.0082296265 0.024637453 0.0030661501 -0.0030147241 -410.3814 0 24100 -410.3814 -410.3814 0.0034234902 -0.0011245785 -0.0024573213 0.01385237 -410.3814 0 24200 -410.3814 -410.3814 -1.1259172e-05 0.00010581098 -0.000137351 -2.2374902e-06 -410.3814 0 24300 -410.3814 -410.3814 4.608077e-10 -8.3118238e-10 5.6557503e-09 -3.4421448e-09 -410.3814 0 24384 -410.3814 -410.3814 -2.0965971e-09 -1.1368328e-09 -4.7889998e-09 -3.6395863e-10 -410.3814 0 Loop time of 0.580375 on 1 procs for 596 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.38139113 -410.381400454 -410.381400454 Force two-norm initial, final = 0.0442084 5.04577e-12 Force max component initial, final = 0.0377064 4.0968e-12 Final line search alpha, max atom move = 1 4.0968e-12 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51106 | 0.51106 | 0.51106 | 0.0 | 88.06 Neigh | 0.002687 | 0.002687 | 0.002687 | 0.0 | 0.46 Comm | 0.015941 | 0.015941 | 0.015941 | 0.0 | 2.75 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.09 Other | | 0.05002 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 24384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24384 -410.37759 -410.37759 24.30697 13.718759 17.437583 41.764569 -410.37759 0 24400 -410.37759 -410.37759 -0.53106659 -0.61658507 -2.8705992 1.8939845 -410.37759 0 24500 -410.37759 -410.37759 -0.14224736 0.053442091 -0.22484964 -0.25533452 -410.37759 0 24600 -410.37759 -410.37759 -0.027642543 -0.0058649634 -0.026958986 -0.05010368 -410.37759 0 24700 -410.37759 -410.37759 -0.033003717 -0.073871633 0.0090954362 -0.034234954 -410.37759 0 24800 -410.37759 -410.37759 0.00045409494 0.00037738321 0.00050397712 0.00048092449 -410.37759 0 24900 -410.37759 -410.37759 1.8333237e-06 9.7521451e-07 2.6419854e-06 1.8827713e-06 -410.37759 0 24965 -410.37759 -410.37759 -4.4915627e-08 -4.1291302e-08 -6.1602522e-08 -3.1853056e-08 -410.37759 0 Loop time of 0.577791 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 = -410.377586085 -410.377594255 -410.377594255 Force two-norm initial, final = 0.0419783 7.02934e-11 Force max component initial, final = 0.0357279 5.26996e-11 Final line search alpha, max atom move = 1 5.26996e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50757 | 0.50757 | 0.50757 | 0.0 | 87.85 Neigh | 0.0030932 | 0.0030932 | 0.0030932 | 0.0 | 0.54 Comm | 0.015883 | 0.015883 | 0.015883 | 0.0 | 2.75 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.10 Other | | 0.05058 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 24965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24965 -410.37406 -410.37406 23.079877 14.349634 15.624966 39.265032 -410.37406 0 25000 -410.37407 -410.37407 -2.370182 -1.0417539 -2.5765821 -3.4922099 -410.37407 0 25100 -410.37407 -410.37407 -0.14783273 -0.071859373 -0.26353197 -0.10810685 -410.37407 0 25200 -410.37407 -410.37407 0.00034724873 -0.00013860966 0.0003009046 0.00087945123 -410.37407 0 25300 -410.37407 -410.37407 1.218551e-05 2.7455042e-06 2.2779951e-05 1.1031075e-05 -410.37407 0 25400 -410.37407 -410.37407 1.8438517e-08 -6.5285138e-08 1.7798834e-07 -5.7387656e-08 -410.37407 0 25431 -410.37407 -410.37407 1.7506605e-08 1.999095e-08 1.5270895e-08 1.725797e-08 -410.37407 0 Loop time of 0.502398 on 1 procs for 466 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 = -410.374062631 -410.374069662 -410.374069662 Force two-norm initial, final = 0.0395422 2.91403e-11 Force max component initial, final = 0.0335902 1.71019e-11 Final line search alpha, max atom move = 1 1.71019e-11 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43936 | 0.43936 | 0.43936 | 0.0 | 87.45 Neigh | 0.0037289 | 0.0037289 | 0.0037289 | 0.0 | 0.74 Comm | 0.014025 | 0.014025 | 0.014025 | 0.0 | 2.79 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.10 Other | | 0.04469 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 25431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25431 -410.37083 -410.37083 21.632323 14.537625 13.777581 36.581762 -410.37083 0 25500 -410.37084 -410.37084 1.8441099 1.5451266 1.9220554 2.0651476 -410.37084 0 25600 -410.37084 -410.37084 -0.0084339639 -0.0072728029 -0.0094013237 -0.0086277651 -410.37084 0 25700 -410.37084 -410.37084 0.00029051434 0.00094138431 -0.00014058153 7.0740225e-05 -410.37084 0 25800 -410.37084 -410.37084 1.6230168e-08 5.6296398e-07 -5.8871655e-07 7.4443078e-08 -410.37084 0 25900 -410.37084 -410.37084 -5.0414422e-08 -7.1375175e-08 -9.9855269e-08 1.9987179e-08 -410.37084 0 25928 -410.37084 -410.37084 1.1538754e-08 -1.1818797e-08 1.3748329e-08 3.2686729e-08 -410.37084 0 Loop time of 0.513974 on 1 procs for 497 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 = -410.37083076 -410.370836683 -410.370836683 Force two-norm initial, final = 0.0368817 3.227e-11 Force max component initial, final = 0.0312953 2.79632e-11 Final line search alpha, max atom move = 1 2.79632e-11 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45117 | 0.45117 | 0.45117 | 0.0 | 87.78 Neigh | 0.0026231 | 0.0026231 | 0.0026231 | 0.0 | 0.51 Comm | 0.014159 | 0.014159 | 0.014159 | 0.0 | 2.75 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.10 Other | | 0.0454 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25928 -410.3679 -410.3679 19.97314 14.300407 11.896829 33.722185 -410.3679 0 26000 -410.3679 -410.3679 -0.6629582 -1.5601082 0.47627297 -0.90503932 -410.3679 0 26100 -410.3679 -410.3679 -0.0031913291 -0.0039088665 -0.0028770029 -0.0027881177 -410.3679 0 26200 -410.3679 -410.3679 -0.00071870379 -0.00017928205 -0.0011389024 -0.00083792695 -410.3679 0 26224 -410.3679 -410.3679 -0.00017986002 -0.00024032269 -7.8218138e-05 -0.00022103922 -410.3679 0 Loop time of 0.30925 on 1 procs for 296 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.367899665 -410.367904529 -410.367904529 Force two-norm initial, final = 0.0339907 3.12291e-07 Force max component initial, final = 0.0288494 2.05599e-07 Final line search alpha, max atom move = 1 2.05599e-07 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27117 | 0.27117 | 0.27117 | 0.0 | 87.69 Neigh | 0.0016561 | 0.0016561 | 0.0016561 | 0.0 | 0.54 Comm | 0.0086491 | 0.0086491 | 0.0086491 | 0.0 | 2.80 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.04 Modify | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.10 Other | | 0.02734 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26224 -410.36528 -410.36528 18.125247 13.67771 9.9859082 30.712122 -410.36528 0 26300 -410.36528 -410.36528 0.85449783 0.94168412 0.47531711 1.1464923 -410.36528 0 26400 -410.36528 -410.36528 0.059191579 -0.029907567 -0.036184781 0.24366709 -410.36528 0 26500 -410.36528 -410.36528 -0.010189702 -0.037483916 -0.012034345 0.018949156 -410.36528 0 26600 -410.36528 -410.36528 -0.002391175 -0.0034672988 -0.0028488375 -0.00085738876 -410.36528 0 Loop time of 0.385908 on 1 procs for 376 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.365277577 -410.365281453 -410.365281453 Force two-norm initial, final = 0.0308897 8.25889e-06 Force max component initial, final = 0.0262747 2.96635e-06 Final line search alpha, max atom move = 1 2.96635e-06 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33996 | 0.33996 | 0.33996 | 0.0 | 88.09 Neigh | 0.0010633 | 0.0010633 | 0.0010633 | 0.0 | 0.28 Comm | 0.010592 | 0.010592 | 0.010592 | 0.0 | 2.74 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.10 Other | | 0.03384 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 26600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26600 -410.36297 -410.36297 16.10747 12.708323 8.0443876 27.569699 -410.36297 0 26700 -410.36297 -410.36297 0.37415731 0.018884264 0.46814454 0.63544311 -410.36297 0 26800 -410.36297 -410.36297 0.29303398 -0.060632707 0.30064772 0.63908692 -410.36297 0 26900 -410.36297 -410.36297 0.053507088 -0.046024852 0.16394685 0.042599263 -410.36297 0 27000 -410.36297 -410.36297 2.0632442e-05 -0.0012128056 -0.0020049476 0.0032796506 -410.36297 0 27003 -410.36297 -410.36297 -0.00010411681 -0.0003406777 0.00010543439 -7.7107125e-05 -410.36297 0 Loop time of 0.40806 on 1 procs for 403 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.362971625 -410.362974605 -410.362974605 Force two-norm initial, final = 0.0275995 5.13331e-07 Force max component initial, final = 0.0235867 2.91461e-07 Final line search alpha, max atom move = 1 2.91461e-07 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35892 | 0.35892 | 0.35892 | 0.0 | 87.96 Neigh | 0.0016298 | 0.0016298 | 0.0016298 | 0.0 | 0.40 Comm | 0.011185 | 0.011185 | 0.011185 | 0.0 | 2.74 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.02 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.09 Other | | 0.03586 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27003 -410.36099 -410.36099 13.946141 11.445902 6.085398 24.307123 -410.36099 0 27100 -410.36099 -410.36099 -1.0590623 -0.91870331 -2.2323057 -0.026177879 -410.36099 0 27200 -410.36099 -410.36099 -0.2186039 -0.40304396 -0.28718233 0.034414583 -410.36099 0 27300 -410.36099 -410.36099 -0.05771498 -0.12129658 -0.0071684515 -0.044679903 -410.36099 0 27400 -410.36099 -410.36099 -0.03700951 -0.048490941 -0.022399415 -0.040138175 -410.36099 0 27500 -410.36099 -410.36099 -1.1853716e-06 -3.8698591e-06 -3.4284295e-06 3.7421737e-06 -410.36099 0 27600 -410.36099 -410.36099 4.6271129e-08 2.0576277e-08 6.8548228e-08 4.968888e-08 -410.36099 0 27603 -410.36099 -410.36099 -1.1397044e-08 -1.4292683e-08 -1.7348943e-08 -2.5495058e-09 -410.36099 0 Loop time of 0.624635 on 1 procs for 600 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.360987662 -410.360989853 -410.360989853 Force two-norm initial, final = 0.0241512 2.33324e-11 Force max component initial, final = 0.0207957 1.48429e-11 Final line search alpha, max atom move = 1 1.48429e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5498 | 0.5498 | 0.5498 | 0.0 | 88.02 Neigh | 0.0012791 | 0.0012791 | 0.0012791 | 0.0 | 0.20 Comm | 0.017381 | 0.017381 | 0.017381 | 0.0 | 2.78 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.10 Other | | 0.05545 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 27603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27603 -410.35933 -410.35933 11.655395 9.9290197 4.1036533 20.933513 -410.35933 0 27700 -410.35933 -410.35933 -0.028809853 -0.0063749069 -0.084933607 0.0048789552 -410.35933 0 27800 -410.35933 -410.35933 -0.017920811 -0.024979663 0.0020234382 -0.030806208 -410.35933 0 27900 -410.35933 -410.35933 -0.0016879262 -8.0269314e-05 -0.002767926 -0.0022155833 -410.35933 0 28000 -410.35933 -410.35933 -3.4018253e-07 -5.1165918e-06 -4.6051417e-06 8.701186e-06 -410.35933 0 28100 -410.35933 -410.35933 -7.9610811e-08 -1.1364157e-07 -4.7669181e-08 -7.7521683e-08 -410.35933 0 28128 -410.35933 -410.35933 1.1002945e-09 2.0522957e-09 6.2876672e-10 6.1982095e-10 -410.35933 0 Loop time of 0.526899 on 1 procs for 525 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.359330075 -410.359331602 -410.359331602 Force two-norm initial, final = 0.0205766 3.26609e-12 Force max component initial, final = 0.0179096 1.75584e-12 Final line search alpha, max atom move = 1 1.75584e-12 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46518 | 0.46518 | 0.46518 | 0.0 | 88.29 Neigh | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.16 Comm | 0.014404 | 0.014404 | 0.014404 | 0.0 | 2.73 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.10 Other | | 0.04589 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 28128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28128 -410.358 -410.358 9.2609133 8.2144394 2.1077261 17.460574 -410.358 0 28200 -410.358 -410.358 0.77221662 -0.18218621 1.6281984 0.87063762 -410.358 0 28300 -410.358 -410.358 0.014788209 0.020108781 0.035426794 -0.011170948 -410.358 0 28355 -410.358 -410.358 -0.00047593127 -0.0011004148 -0.00045061766 0.00012323868 -410.358 0 Loop time of 0.239852 on 1 procs for 227 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.358001659 -410.358002658 -410.358002658 Force two-norm initial, final = 0.0169352 1.16248e-06 Force max component initial, final = 0.0149385 9.41468e-07 Final line search alpha, max atom move = 1 9.41468e-07 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21048 | 0.21048 | 0.21048 | 0.0 | 87.75 Neigh | 0.0012891 | 0.0012891 | 0.0012891 | 0.0 | 0.54 Comm | 0.0065958 | 0.0065958 | 0.0065958 | 0.0 | 2.75 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.09 Other | | 0.02124 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 28355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28355 -410.357 -410.357 6.7876667 6.3592323 0.10160531 13.902163 -410.357 0 28400 -410.357 -410.357 -1.6013606 -1.6887537 -0.45643152 -2.6588965 -410.357 0 28500 -410.357 -410.357 -0.063931897 -0.076205606 0.047346522 -0.16293661 -410.357 0 28574 -410.357 -410.357 -0.006914093 -0.01025017 -0.0065590106 -0.0039330987 -410.357 0 Loop time of 0.223811 on 1 procs for 219 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.357003513 -410.357004132 -410.357004132 Force two-norm initial, final = 0.0133255 1.19924e-05 Force max component initial, final = 0.0118942 8.76966e-06 Final line search alpha, max atom move = 1 8.76966e-06 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19703 | 0.19703 | 0.19703 | 0.0 | 88.04 Neigh | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.39 Comm | 0.0061185 | 0.0061185 | 0.0061185 | 0.0 | 2.73 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.11 Other | | 0.0195 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 28574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28574 -410.35634 -410.35634 4.2562756 4.4173814 -1.9142062 10.265651 -410.35634 0 28600 -410.35634 -410.35634 0.7191934 2.3697725 -0.52249327 0.31030096 -410.35634 0 28700 -410.35634 -410.35634 0.00063448871 0.0010829974 0.0017064418 -0.00088597305 -410.35634 0 28800 -410.35634 -410.35634 5.0054235e-05 0.00044953634 -0.0010599098 0.00076053617 -410.35634 0 28900 -410.35634 -410.35634 -9.0235072e-07 -7.2551646e-07 -6.3095936e-07 -1.3505763e-06 -410.35634 0 29000 -410.35634 -410.35634 -1.3025879e-07 -1.6800359e-07 -2.0906107e-08 -2.0186667e-07 -410.35634 0 29016 -410.35634 -410.35634 -5.1735146e-09 -1.7568023e-08 -3.2969646e-09 5.344444e-09 -410.35634 0 Loop time of 0.438335 on 1 procs for 442 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 = -410.356335001 -410.356335396 -410.356335396 Force two-norm initial, final = 0.00994112 2.06842e-11 Force max component initial, final = 0.00878294 1.50306e-11 Final line search alpha, max atom move = 1 1.50306e-11 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38648 | 0.38648 | 0.38648 | 0.0 | 88.17 Neigh | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.19 Comm | 0.012021 | 0.012021 | 0.012021 | 0.0 | 2.74 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.09 Other | | 0.03851 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19694 ave 19694 max 19694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19694 Ave neighs/atom = 169.776 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 : 29016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29016 -410.35599 -410.35599 1.7124253 2.4770277 -3.916659 6.5769072 -410.35599 0 29100 -410.35599 -410.35599 -0.069216172 0.25816287 -0.24657406 -0.21923732 -410.35599 0 29107 -410.35599 -410.35599 0.12617451 0.12903886 0.15809969 0.091384985 -410.35599 0 Loop time of 0.0988021 on 1 procs for 91 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355993766 -410.355994096 -410.355994096 Force two-norm initial, final = 0.00728685 0.000195777 Force max component initial, final = 0.00562699 0.000135266 Final line search alpha, max atom move = 1 0.000135266 Iterations, force evaluations = 91 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087227 | 0.087227 | 0.087227 | 0.0 | 88.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027213 | 0.0027213 | 0.0027213 | 0.0 | 2.75 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.09 Other | | 0.00875 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29107 -410.35598 -410.35598 -0.70982329 0.7026399 -5.7610059 2.9288961 -410.35598 0 29200 -410.35598 -410.35598 -0.087044364 -0.38528824 -0.30300776 0.42716291 -410.35598 0 29300 -410.35598 -410.35598 0.0083475113 0.042150009 0.086270876 -0.10337835 -410.35598 0 29304 -410.35598 -410.35598 -0.063399276 -0.058378553 0.035932476 -0.16775175 -410.35598 0 Loop time of 0.193895 on 1 procs for 197 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355975791 -410.355976226 -410.355976226 Force two-norm initial, final = 0.00635449 0.000158945 Force max component initial, final = 0.00492894 0.000143523 Final line search alpha, max atom move = 1 0.000143523 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17147 | 0.17147 | 0.17147 | 0.0 | 88.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052896 | 0.0052896 | 0.0052896 | 0.0 | 2.73 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.15 Modify | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.09 Other | | 0.01667 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29304 -410.35628 -410.35628 -3.4201828 -1.280789 -7.8748082 -1.1049513 -410.35628 0 29400 -410.35628 -410.35628 0.024560422 -0.0028217445 -0.072863893 0.1493669 -410.35628 0 29500 -410.35628 -410.35628 -0.00037060676 -0.00063227732 -0.00031902465 -0.0001605183 -410.35628 0 29526 -410.35628 -410.35628 0.00011082883 0.00032704915 3.7005435e-05 -3.1568081e-05 -410.35628 0 Loop time of 0.236675 on 1 procs for 222 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.356275563 -410.356276255 -410.356276255 Force two-norm initial, final = 0.00795703 5.0757e-07 Force max component initial, final = 0.00673744 2.79812e-07 Final line search alpha, max atom move = 1 2.79812e-07 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20866 | 0.20866 | 0.20866 | 0.0 | 88.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064547 | 0.0064547 | 0.0064547 | 0.0 | 2.73 Output | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.02 Modify | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.10 Other | | 0.02128 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29526 -410.35689 -410.35689 -5.8264366 -2.8549558 -9.8866511 -4.737703 -410.35689 0 29600 -410.35689 -410.35689 0.051218156 0.024613062 0.061740372 0.067301035 -410.35689 0 29700 -410.35689 -410.35689 0.0027104064 0.025682178 -0.018540439 0.00098947979 -410.35689 0 29800 -410.35689 -410.35689 0.0089411981 0.0013196685 0.018549364 0.0069545614 -410.35689 0 29900 -410.35689 -410.35689 4.9628842e-06 0.00065763842 -0.00036654845 -0.00027620132 -410.35689 0 30000 -410.35689 -410.35689 9.0530385e-07 7.1426024e-07 7.9566455e-07 1.2059868e-06 -410.35689 0 30068 -410.35689 -410.35689 -4.7421125e-09 -5.0825895e-09 -9.1973572e-10 -8.2240122e-09 -410.35689 0 Loop time of 0.532324 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 = -410.356886198 -410.356887306 -410.356887306 Force two-norm initial, final = 0.0108967 1.14948e-11 Force max component initial, final = 0.00845869 7.03616e-12 Final line search alpha, max atom move = 1 7.03616e-12 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47108 | 0.47108 | 0.47108 | 0.0 | 88.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014524 | 0.014524 | 0.014524 | 0.0 | 2.73 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.09 Other | | 0.04616 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30068 -410.3578 -410.3578 -8.2199249 -4.2660974 -11.842458 -8.5512195 -410.3578 0 30100 -410.3578 -410.3578 -0.75689008 -2.3924905 -0.23362833 0.35544853 -410.3578 0 30200 -410.3578 -410.3578 -0.019500579 -0.02644287 -0.012960962 -0.019097904 -410.3578 0 30300 -410.3578 -410.3578 -0.0025042549 -0.00066678516 -0.0035252854 -0.0033206942 -410.3578 0 30400 -410.3578 -410.3578 -0.00013169035 0.00016007171 -0.00036976318 -0.00018537957 -410.3578 0 30500 -410.3578 -410.3578 6.80677e-09 -3.4034972e-09 -2.3410048e-09 2.6164812e-08 -410.3578 0 30544 -410.3578 -410.3578 1.8493147e-08 1.4135786e-08 2.4871036e-08 1.6472618e-08 -410.3578 0 Loop time of 0.508839 on 1 procs for 476 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.357799693 -410.357801368 -410.357801368 Force two-norm initial, final = 0.0143385 3.26774e-11 Force max component initial, final = 0.010132 2.12787e-11 Final line search alpha, max atom move = 1 2.12787e-11 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44828 | 0.44828 | 0.44828 | 0.0 | 88.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01411 | 0.01411 | 0.01411 | 0.0 | 2.77 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.09 Other | | 0.04586 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30544 -410.35901 -410.35901 -10.519157 -5.4114783 -13.775152 -12.370839 -410.35901 0 30600 -410.35901 -410.35901 0.041938733 0.33173407 -0.25439675 0.048478872 -410.35901 0 30700 -410.35901 -410.35901 -0.00021356788 -0.00045221037 -0.0035624473 0.003373954 -410.35901 0 30800 -410.35901 -410.35901 -5.270961e-06 -3.9485657e-05 -8.4998727e-06 3.2172647e-05 -410.35901 0 30900 -410.35901 -410.35901 1.083549e-07 1.2116281e-07 6.0430382e-08 1.4347152e-07 -410.35901 0 30965 -410.35901 -410.35901 -1.6455248e-08 -1.208717e-08 -2.1792617e-08 -1.5485958e-08 -410.35901 0 Loop time of 0.442708 on 1 procs for 421 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.359007155 -410.35900954 -410.35900954 Force two-norm initial, final = 0.0179414 3.13193e-11 Force max component initial, final = 0.0117854 1.86447e-11 Final line search alpha, max atom move = 1 1.86447e-11 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38851 | 0.38851 | 0.38851 | 0.0 | 87.76 Neigh | 0.0025342 | 0.0025342 | 0.0025342 | 0.0 | 0.57 Comm | 0.012143 | 0.012143 | 0.012143 | 0.0 | 2.74 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.10 Other | | 0.03899 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30965 -410.3605 -410.3605 -12.704184 -6.2447711 -15.68197 -16.18581 -410.3605 0 31000 -410.3605 -410.3605 0.30081186 0.12251133 -0.12897911 0.90890336 -410.3605 0 31100 -410.3605 -410.3605 0.25659652 -0.13182515 0.74553021 0.15608449 -410.3605 0 31200 -410.3605 -410.3605 0.08500475 0.38533562 -0.11933746 -0.01098391 -410.3605 0 31300 -410.3605 -410.3605 0.081551826 0.0051436738 0.20355351 0.035958294 -410.3605 0 31400 -410.3605 -410.3605 2.4842776e-05 0.0019916561 0.0021940702 -0.0041111979 -410.3605 0 31500 -410.3605 -410.3605 3.4786253e-08 -9.1559019e-08 1.0889164e-07 8.7026143e-08 -410.3605 0 31553 -410.3605 -410.3605 6.7117336e-09 5.1806904e-08 3.3760172e-08 -6.5431874e-08 -410.3605 0 Loop time of 0.63998 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 = -410.360499047 -410.360502273 -410.360502273 Force two-norm initial, final = 0.0215691 1.12603e-10 Force max component initial, final = 0.0138478 5.598e-11 Final line search alpha, max atom move = 1 5.598e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56227 | 0.56227 | 0.56227 | 0.0 | 87.86 Neigh | 0.0016797 | 0.0016797 | 0.0016797 | 0.0 | 0.26 Comm | 0.01782 | 0.01782 | 0.01782 | 0.0 | 2.78 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.10 Other | | 0.05746 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31553 -410.36227 -410.36227 -14.764087 -6.7390011 -17.56039 -19.992871 -410.36227 0 31600 -410.36227 -410.36227 -0.67919703 -0.60845844 -0.79190177 -0.63723088 -410.36227 0 31700 -410.36227 -410.36227 -7.4058649e-05 -0.0033036926 -0.0022698525 0.0053513692 -410.36227 0 31800 -410.36227 -410.36227 0.0017081574 0.0010391625 0.0022979975 0.0017873123 -410.36227 0 31874 -410.36227 -410.36227 -5.407276e-05 -4.406647e-05 -0.00010282955 -1.5322261e-05 -410.36227 0 Loop time of 0.31938 on 1 procs for 321 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.362265426 -410.362269614 -410.362269614 Force two-norm initial, final = 0.025169 1.08144e-07 Force max component initial, final = 0.0171047 8.79742e-08 Final line search alpha, max atom move = 1 8.79742e-08 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28102 | 0.28102 | 0.28102 | 0.0 | 87.99 Neigh | 0.0016997 | 0.0016997 | 0.0016997 | 0.0 | 0.53 Comm | 0.0086882 | 0.0086882 | 0.0086882 | 0.0 | 2.72 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.02 Modify | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.09 Other | | 0.02763 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31874 -410.3643 -410.3643 -16.687124 -6.8680783 -19.410209 -23.783083 -410.3643 0 31900 -410.3643 -410.3643 -1.0268539 -1.1107502 0.4143471 -2.3841585 -410.3643 0 32000 -410.3643 -410.3643 -0.10944017 -0.51287646 0.077498123 0.10705781 -410.3643 0 32100 -410.3643 -410.3643 -0.028281341 -0.068616796 0.11322434 -0.12945157 -410.3643 0 32200 -410.3643 -410.3643 -0.10990309 -0.19498722 -0.090304358 -0.044417687 -410.3643 0 32300 -410.3643 -410.3643 0.001410729 0.0013761021 0.0013463208 0.001509764 -410.3643 0 32400 -410.3643 -410.3643 -1.4195758e-06 -1.9691115e-06 -8.6937812e-07 -1.4202377e-06 -410.3643 0 32464 -410.3643 -410.3643 -8.2329131e-09 -3.509774e-08 -1.4483309e-08 2.4882309e-08 -410.3643 0 Loop time of 0.605932 on 1 procs for 590 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.364296177 -410.364301438 -410.364301438 Force two-norm initial, final = 0.0287176 4.40667e-11 Force max component initial, final = 0.0203472 3.00269e-11 Final line search alpha, max atom move = 1 3.00269e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53255 | 0.53255 | 0.53255 | 0.0 | 87.89 Neigh | 0.0026102 | 0.0026102 | 0.0026102 | 0.0 | 0.43 Comm | 0.016626 | 0.016626 | 0.016626 | 0.0 | 2.74 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.10 Other | | 0.05343 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32464 -410.36658 -410.36658 -18.467142 -6.6204587 -21.229812 -27.551155 -410.36658 0 32500 -410.36659 -410.36659 -2.0060212 -1.051603 -2.8579693 -2.1084913 -410.36659 0 32600 -410.36659 -410.36659 -0.12238451 -0.19463087 -0.072276621 -0.10024605 -410.36659 0 32700 -410.36659 -410.36659 -0.038681588 -0.053856053 -0.019442468 -0.042746242 -410.36659 0 32800 -410.36659 -410.36659 -0.0018384936 -0.0011513553 -0.0024872121 -0.0018769135 -410.36659 0 32900 -410.36659 -410.36659 1.3989829e-07 3.0984271e-07 2.7405043e-07 -1.6419826e-07 -410.36659 0 32952 -410.36659 -410.36659 -2.7376678e-08 -3.4737532e-08 -2.5954761e-08 -2.1437742e-08 -410.36659 0 Loop time of 0.505781 on 1 procs for 488 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 = -410.366581201 -410.366587635 -410.366587635 Force two-norm initial, final = 0.0322109 7.36001e-11 Force max component initial, final = 0.0235706 2.97183e-11 Final line search alpha, max atom move = 1 2.97183e-11 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44498 | 0.44498 | 0.44498 | 0.0 | 87.98 Neigh | 0.001684 | 0.001684 | 0.001684 | 0.0 | 0.33 Comm | 0.013864 | 0.013864 | 0.013864 | 0.0 | 2.74 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.10 Other | | 0.04464 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32952 -410.36911 -410.36911 -20.103844 -5.9961455 -23.020504 -31.294884 -410.36911 0 33000 -410.36912 -410.36912 0.33203941 -0.99151103 1.6789697 0.30865958 -410.36912 0 33100 -410.36912 -410.36912 -0.018223557 0.49687999 -0.080594535 -0.47095613 -410.36912 0 33200 -410.36912 -410.36912 -0.40356759 -0.48616504 -0.5110529 -0.21348484 -410.36912 0 33300 -410.36912 -410.36912 0.0055443996 -0.03535754 0.067150077 -0.015159338 -410.36912 0 33400 -410.36912 -410.36912 -1.2541994e-06 -1.1288628e-06 -1.0295542e-06 -1.6041812e-06 -410.36912 0 33432 -410.36912 -410.36912 5.6782469e-08 1.2498309e-06 1.2684777e-06 -2.3479611e-06 -410.36912 0 Loop time of 0.484008 on 1 procs for 480 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.369110574 -410.369118271 -410.369118271 Force two-norm initial, final = 0.0356581 3.16965e-09 Force max component initial, final = 0.0267731 2.00869e-09 Final line search alpha, max atom move = 1 2.00869e-09 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42584 | 0.42584 | 0.42584 | 0.0 | 87.98 Neigh | 0.0025408 | 0.0025408 | 0.0025408 | 0.0 | 0.52 Comm | 0.013294 | 0.013294 | 0.013294 | 0.0 | 2.75 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.09 Other | | 0.04179 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19686 ave 19686 max 19686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19686 Ave neighs/atom = 169.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33432 -410.37187 -410.37187 -21.59597 -5.0007618 -24.782323 -35.004825 -410.37187 0 33500 -410.37188 -410.37188 -2.0445943 -2.8429992 0.8968846 -4.1876681 -410.37188 0 33600 -410.37188 -410.37188 -0.30773231 -1.16628 0.1377369 0.10534619 -410.37188 0 33700 -410.37188 -410.37188 -0.27736687 -0.29723574 -0.50745121 -0.027413663 -410.37188 0 33800 -410.37188 -410.37188 -0.054585996 -0.065769423 -0.050840405 -0.047148161 -410.37188 0 33900 -410.37188 -410.37188 -0.00036666787 -0.00032921147 -0.00038420739 -0.00038658475 -410.37188 0 34000 -410.37188 -410.37188 -3.5791666e-06 -2.7063057e-06 -2.7846023e-06 -5.2465919e-06 -410.37188 0 34100 -410.37188 -410.37188 7.869007e-09 6.1726345e-09 -1.6676011e-09 1.9101988e-08 -410.37188 0 34134 -410.37188 -410.37188 1.4814122e-09 5.4956417e-09 6.1182009e-11 -1.1125871e-09 -410.37188 0 Loop time of 0.735565 on 1 procs for 702 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.37187466 -410.371883699 -410.371883699 Force two-norm initial, final = 0.0390676 6.40169e-12 Force max component initial, final = 0.0299465 4.70142e-12 Final line search alpha, max atom move = 1 4.70142e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64557 | 0.64557 | 0.64557 | 0.0 | 87.76 Neigh | 0.0041568 | 0.0041568 | 0.0041568 | 0.0 | 0.57 Comm | 0.020235 | 0.020235 | 0.020235 | 0.0 | 2.75 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.10 Other | | 0.06476 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4382 ave 4382 max 4382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 34134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34134 -410.37486 -410.37486 -22.94774 -3.6512777 -26.517266 -38.674676 -410.37486 0 34200 -410.37487 -410.37487 -0.07074183 -0.084263182 -0.16858541 0.040623104 -410.37487 0 34300 -410.37487 -410.37487 -0.095849415 0.10448512 -0.1290461 -0.26298727 -410.37487 0 34400 -410.37487 -410.37487 -0.019907509 -0.024786417 -0.019595708 -0.015340402 -410.37487 0 34500 -410.37487 -410.37487 -0.016966419 -0.015483259 -0.015301467 -0.02011453 -410.37487 0 34600 -410.37487 -410.37487 1.0253582e-09 -1.2189354e-07 1.198805e-07 5.0891225e-09 -410.37487 0 34616 -410.37487 -410.37487 3.9018761e-09 1.1582958e-08 2.2156975e-08 -2.2034304e-08 -410.37487 0 Loop time of 0.511449 on 1 procs for 482 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.374864176 -410.374874626 -410.374874626 Force two-norm initial, final = 0.0424536 3.28951e-11 Force max component initial, final = 0.0330855 1.89546e-11 Final line search alpha, max atom move = 1 1.89546e-11 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44702 | 0.44702 | 0.44702 | 0.0 | 87.40 Neigh | 0.0046082 | 0.0046082 | 0.0046082 | 0.0 | 0.90 Comm | 0.014103 | 0.014103 | 0.014103 | 0.0 | 2.76 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.09 Other | | 0.04512 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 34616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34616 -410.37807 -410.37807 -24.167763 -1.9763172 -28.226682 -42.30029 -410.37807 0 34700 -410.37808 -410.37808 0.083137584 0.18219343 -0.18227343 0.24949275 -410.37808 0 34800 -410.37808 -410.37808 0.0037798725 0.0046127094 0.026846891 -0.020119983 -410.37808 0 34869 -410.37808 -410.37808 -0.004072075 0.012386968 -0.0057258634 -0.018877329 -410.37808 0 Loop time of 0.243736 on 1 procs for 253 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.378070205 -410.37808213 -410.37808213 Force two-norm initial, final = 0.0458316 2.00406e-05 Force max component initial, final = 0.0361865 1.61489e-05 Final line search alpha, max atom move = 1 1.61489e-05 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21338 | 0.21338 | 0.21338 | 0.0 | 87.55 Neigh | 0.002845 | 0.002845 | 0.002845 | 0.0 | 1.17 Comm | 0.0067255 | 0.0067255 | 0.0067255 | 0.0 | 2.76 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.10 Other | | 0.02052 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34869 -410.38148 -410.38148 -25.265057 0.009704659 -29.918091 -45.886785 -410.38148 0 34900 -410.3815 -410.3815 -0.84138867 4.4134373 -5.1215155 -1.8160878 -410.3815 0 35000 -410.3815 -410.3815 0.36249587 0.1291177 0.63612205 0.32224787 -410.3815 0 35100 -410.3815 -410.3815 0.013958935 0.014462452 0.015829695 0.01158466 -410.3815 0 35135 -410.3815 -410.3815 -0.0016045389 -0.0026234224 0.0016065172 -0.0037967113 -410.3815 0 Loop time of 0.289968 on 1 procs for 266 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.381484179 -410.381497628 -410.381497628 Force two-norm initial, final = 0.0492229 4.46008e-06 Force max component initial, final = 0.0392539 3.2479e-06 Final line search alpha, max atom move = 1 3.2479e-06 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25028 | 0.25028 | 0.25028 | 0.0 | 86.31 Neigh | 0.0056574 | 0.0056574 | 0.0056574 | 0.0 | 1.95 Comm | 0.0082202 | 0.0082202 | 0.0082202 | 0.0 | 2.83 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.10 Other | | 0.02546 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 35135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35135 -410.3851 -410.3851 -26.238691 2.2293517 -31.574531 -49.370894 -410.3851 0 35200 -410.38511 -410.38511 -1.4736038 1.6764761 -5.3741411 -0.72314648 -410.38511 0 35300 -410.38511 -410.38511 -0.2285389 -0.21035385 -0.47417556 -0.0010873016 -410.38511 0 35400 -410.38511 -410.38511 -0.10087656 -0.24640097 -0.10922128 0.052992551 -410.38511 0 35500 -410.38511 -410.38511 -0.0044554989 -0.1522315 0.023957896 0.11490711 -410.38511 0 35600 -410.38511 -410.38511 4.138905e-06 0.0001486649 -0.00019193717 5.5688987e-05 -410.38511 0 35700 -410.38511 -410.38511 -1.028907e-08 6.7926465e-08 -9.6183846e-08 -2.6098277e-09 -410.38511 0 35800 -410.38511 -410.38511 -1.1782571e-08 -1.3854717e-08 -3.912087e-09 -1.7580908e-08 -410.38511 0 35802 -410.38511 -410.38511 -1.9040114e-08 -3.6472045e-08 -4.7085441e-09 -1.5939753e-08 -410.38511 0 Loop time of 0.697041 on 1 procs for 667 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.385097802 -410.385112816 -410.385112816 Force two-norm initial, final = 0.0525884 3.4514e-11 Force max component initial, final = 0.0422335 3.11985e-11 Final line search alpha, max atom move = 1 3.11985e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61039 | 0.61039 | 0.61039 | 0.0 | 87.57 Neigh | 0.005115 | 0.005115 | 0.005115 | 0.0 | 0.73 Comm | 0.019228 | 0.019228 | 0.019228 | 0.0 | 2.76 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.12 Other | | 0.06136 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4382 ave 4382 max 4382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 35802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35802 -410.3889 -410.3889 -27.105455 4.6884246 -33.219635 -52.785154 -410.3889 0 35900 -410.38892 -410.38892 -0.065377274 -0.052957309 -0.54354483 0.40037032 -410.38892 0 36000 -410.38892 -410.38892 -0.0045009416 0.014090915 0.024974774 -0.052568514 -410.38892 0 36100 -410.38892 -410.38892 4.9063862e-05 0.00020475636 -9.3189643e-05 3.5624871e-05 -410.38892 0 36200 -410.38892 -410.38892 3.5370457e-07 5.5624753e-07 5.4163912e-07 -3.6772952e-08 -410.38892 0 36300 -410.38892 -410.38892 -2.878447e-08 -4.610397e-08 -1.1668281e-08 -2.8581159e-08 -410.38892 0 36357 -410.38892 -410.38892 -3.641748e-09 -7.0465153e-09 2.3332149e-09 -6.2119437e-09 -410.38892 0 Loop time of 0.547925 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 = -410.388902953 -410.38891956 -410.38891956 Force two-norm initial, final = 0.0559684 1.37983e-11 Force max component initial, final = 0.0451533 6.02752e-12 Final line search alpha, max atom move = 1 6.02752e-12 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48105 | 0.48105 | 0.48105 | 0.0 | 87.79 Neigh | 0.0050287 | 0.0050287 | 0.0050287 | 0.0 | 0.92 Comm | 0.014964 | 0.014964 | 0.014964 | 0.0 | 2.73 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.09 Other | | 0.04626 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 36357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36357 -410.39289 -410.39289 -27.872702 7.3285209 -34.843999 -56.102627 -410.39289 0 36400 -410.39291 -410.39291 0.78285329 0.68531417 1.0077508 0.65549484 -410.39291 0 36500 -410.39291 -410.39291 0.0062535809 0.0095691357 0.019000694 -0.009809087 -410.39291 0 36600 -410.39291 -410.39291 0.012716218 0.032723046 0.0038043743 0.0016212338 -410.39291 0 36700 -410.39291 -410.39291 0.00012041703 0.00013619769 0.00028545207 -6.0398657e-05 -410.39291 0 36800 -410.39291 -410.39291 4.0496978e-08 -2.8405187e-08 2.6476867e-08 1.2341925e-07 -410.39291 0 36822 -410.39291 -410.39291 -2.7441556e-07 -2.7265966e-07 -2.5719378e-07 -2.9339325e-07 -410.39291 0 Loop time of 0.470784 on 1 procs for 465 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 = -410.392891545 -410.392909762 -410.392909762 Force two-norm initial, final = 0.0593429 4.26622e-10 Force max component initial, final = 0.0479901 2.50969e-10 Final line search alpha, max atom move = 1 2.50969e-10 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41405 | 0.41405 | 0.41405 | 0.0 | 87.95 Neigh | 0.0026021 | 0.0026021 | 0.0026021 | 0.0 | 0.55 Comm | 0.012881 | 0.012881 | 0.012881 | 0.0 | 2.74 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.09 Other | | 0.04072 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36822 -410.39706 -410.39706 -28.54574 10.112723 -36.449855 -59.300089 -410.39706 0 36900 -410.39708 -410.39708 -0.52674544 -0.22483931 -2.2652309 0.90983384 -410.39708 0 37000 -410.39708 -410.39708 -0.29220188 0.21184948 0.046151538 -1.1346067 -410.39708 0 37100 -410.39708 -410.39708 -0.09665769 -0.33041833 -0.080612229 0.12105749 -410.39708 0 37200 -410.39708 -410.39708 -0.0006491923 -0.0051298036 -0.0036213214 0.0068035481 -410.39708 0 37300 -410.39708 -410.39708 -0.00076453629 -0.0010861183 -0.00017385729 -0.0010336333 -410.39708 0 37400 -410.39708 -410.39708 -1.4469514e-06 1.9598827e-05 -7.6776523e-06 -1.6262029e-05 -410.39708 0 37500 -410.39708 -410.39708 -1.3927877e-07 5.6791834e-07 1.3007898e-06 -2.2865445e-06 -410.39708 0 37600 -410.39708 -410.39708 -2.4820111e-09 4.1425944e-09 -1.5880698e-08 4.2920708e-09 -410.39708 0 37636 -410.39708 -410.39708 -1.8019218e-08 -1.8983367e-08 -1.2556427e-08 -2.2517859e-08 -410.39708 0 Loop time of 0.820743 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 = -410.39705538 -410.397075208 -410.397075208 Force two-norm initial, final = 0.0626961 2.82402e-11 Force max component initial, final = 0.0507241 1.92614e-11 Final line search alpha, max atom move = 1 1.92614e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72371 | 0.72371 | 0.72371 | 0.0 | 88.18 Neigh | 0.0032809 | 0.0032809 | 0.0032809 | 0.0 | 0.40 Comm | 0.022254 | 0.022254 | 0.022254 | 0.0 | 2.71 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.10 Other | | 0.07055 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 37636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37636 -410.40139 -410.40139 -29.130142 13.003451 -38.037866 -62.356012 -410.40139 0 37700 -410.40141 -410.40141 -0.27856758 -0.29232541 -0.2276295 -0.31574783 -410.40141 0 37800 -410.40141 -410.40141 0.411911 0.74085192 0.16662127 0.3282598 -410.40141 0 37900 -410.40141 -410.40141 -0.014608429 -0.012902237 -0.0089985239 -0.021924528 -410.40141 0 38000 -410.40141 -410.40141 -0.00046698548 -0.0014048897 0.00033203629 -0.00032810299 -410.40141 0 38100 -410.40141 -410.40141 -4.0338397e-08 -1.268564e-06 3.8800101e-07 7.5954777e-07 -410.40141 0 38183 -410.40141 -410.40141 -2.9033395e-09 -2.7424023e-09 -5.3066959e-09 -6.6092049e-10 -410.40141 0 Loop time of 0.551869 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 = -410.401385972 -410.401407393 -410.401407393 Force two-norm initial, final = 0.0660093 9.10564e-12 Force max component initial, final = 0.0533368 4.53908e-12 Final line search alpha, max atom move = 1 4.53908e-12 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48461 | 0.48461 | 0.48461 | 0.0 | 87.81 Neigh | 0.0038509 | 0.0038509 | 0.0038509 | 0.0 | 0.70 Comm | 0.015169 | 0.015169 | 0.015169 | 0.0 | 2.75 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.10 Other | | 0.04757 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 38183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38183 -410.40587 -410.40587 -29.630672 15.963805 -39.608128 -65.247694 -410.40587 0 38200 -410.40589 -410.40589 20.420126 15.102023 32.836839 13.321518 -410.40589 0 38300 -410.4059 -410.4059 0.25546148 -0.25663537 0.90784172 0.11517808 -410.4059 0 38400 -410.4059 -410.4059 0.061585378 0.060813484 0.059890901 0.064051747 -410.4059 0 38491 -410.4059 -410.4059 -0.037800342 0.00099768963 -0.10734718 -0.0070515347 -410.4059 0 Loop time of 0.327035 on 1 procs for 308 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 = -410.405874365 -410.405897342 -410.405897342 Force two-norm initial, final = 0.0692601 9.34659e-05 Force max component initial, final = 0.055809 9.18172e-05 Final line search alpha, max atom move = 1 9.18172e-05 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28488 | 0.28488 | 0.28488 | 0.0 | 87.11 Neigh | 0.0042241 | 0.0042241 | 0.0042241 | 0.0 | 1.29 Comm | 0.0090101 | 0.0090101 | 0.0090101 | 0.0 | 2.76 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.09 Other | | 0.02856 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4383 ave 4383 max 4383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 38491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38491 -410.41051 -410.41051 -30.086364 18.96292 -41.266585 -67.955428 -410.41051 0 38500 -410.41053 -410.41053 45.895863 44.063857 48.749489 44.874242 -410.41053 0 38600 -410.41054 -410.41054 -0.57816504 -2.5348588 0.56732516 0.23303853 -410.41054 0 38700 -410.41054 -410.41054 -0.62012874 0.15031964 -0.37829664 -1.6324092 -410.41054 0 38800 -410.41054 -410.41054 -0.22581149 -0.66080539 -0.50070491 0.48407584 -410.41054 0 38900 -410.41054 -410.41054 0.0028028345 -0.0019222369 0.0090642822 0.0012664582 -410.41054 0 39000 -410.41054 -410.41054 0.004883699 0.0044105999 0.0053612855 0.0048792117 -410.41054 0 39087 -410.41054 -410.41054 6.5441049e-05 -7.6710901e-05 0.00063654332 -0.00036350927 -410.41054 0 Loop time of 0.615965 on 1 procs for 596 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.410510967 -410.410535424 -410.410535424 Force two-norm initial, final = 0.0724725 7.55974e-07 Force max component initial, final = 0.0581236 5.44442e-07 Final line search alpha, max atom move = 1 5.44442e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54113 | 0.54113 | 0.54113 | 0.0 | 87.85 Neigh | 0.0034018 | 0.0034018 | 0.0034018 | 0.0 | 0.55 Comm | 0.016727 | 0.016727 | 0.016727 | 0.0 | 2.72 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.10 Other | | 0.05396 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39087 -410.41529 -410.41529 -30.384156 21.967039 -42.689261 -70.430247 -410.41529 0 39100 -410.41531 -410.41531 -3.5464114 13.158449 -16.680886 -7.1167963 -410.41531 0 39200 -410.41531 -410.41531 -0.024973936 -0.19851908 0.078762748 0.044834527 -410.41531 0 39300 -410.41531 -410.41531 -0.060698918 -0.041466887 -0.1498885 0.0092586318 -410.41531 0 39400 -410.41531 -410.41531 -0.016116989 -0.047101441 0.012301143 -0.01355067 -410.41531 0 39500 -410.41531 -410.41531 -5.7410894e-05 -1.2665772e-05 2.583193e-05 -0.00018539884 -410.41531 0 39600 -410.41531 -410.41531 -1.1699542e-08 -5.8045556e-08 4.8175732e-09 1.8129358e-08 -410.41531 0 39610 -410.41531 -410.41531 1.6813184e-09 -1.3398342e-09 1.7828218e-09 4.6009675e-09 -410.41531 0 Loop time of 0.537548 on 1 procs for 523 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.415285272 -410.415311164 -410.415311164 Force two-norm initial, final = 0.0754635 1.07476e-11 Force max component initial, final = 0.0602389 3.93524e-12 Final line search alpha, max atom move = 1 3.93524e-12 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47082 | 0.47082 | 0.47082 | 0.0 | 87.59 Neigh | 0.0051279 | 0.0051279 | 0.0051279 | 0.0 | 0.95 Comm | 0.014811 | 0.014811 | 0.014811 | 0.0 | 2.76 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.08 Other | | 0.04621 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 39610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39610 -410.42019 -410.42019 -30.637574 24.952529 -44.198619 -72.666633 -410.42019 0 39700 -410.42021 -410.42021 0.18733626 0.17406664 0.18537972 0.20256242 -410.42021 0 39800 -410.42021 -410.42021 0.0035844428 0.0045888059 -0.002306123 0.0084706453 -410.42021 0 39900 -410.42021 -410.42021 -2.3227563e-06 0.00088670369 -0.00033198286 -0.0005616891 -410.42021 0 40000 -410.42021 -410.42021 1.1880596e-05 -0.00022308255 0.00020474334 5.3980992e-05 -410.42021 0 40100 -410.42021 -410.42021 4.222192e-08 9.3353126e-08 9.2915336e-08 -5.9602701e-08 -410.42021 0 40132 -410.42021 -410.42021 6.4976299e-10 -2.1034201e-09 1.7549479e-08 -1.349677e-08 -410.42021 0 Loop time of 0.511743 on 1 procs for 522 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.420185867 -410.420213067 -410.420213067 Force two-norm initial, final = 0.0783597 1.98793e-11 Force max component initial, final = 0.0621502 1.50095e-11 Final line search alpha, max atom move = 1 1.50095e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45039 | 0.45039 | 0.45039 | 0.0 | 88.01 Neigh | 0.0032475 | 0.0032475 | 0.0032475 | 0.0 | 0.63 Comm | 0.013968 | 0.013968 | 0.013968 | 0.0 | 2.73 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.10 Other | | 0.04353 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 40132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40132 -410.4252 -410.4252 -30.80758 27.892689 -45.683543 -74.631886 -410.4252 0 40200 -410.42523 -410.42523 0.90815487 -1.474503 5.983559 -1.7845914 -410.42523 0 40300 -410.42523 -410.42523 -0.77396447 -0.43979187 -0.94247689 -0.93962466 -410.42523 0 40400 -410.42523 -410.42523 -0.17356255 0.093862004 -0.40701733 -0.20753232 -410.42523 0 40500 -410.42523 -410.42523 0.056359553 0.10615272 0.01875595 0.044169993 -410.42523 0 40600 -410.42523 -410.42523 1.9772756e-05 -0.00029027735 0.00028361818 6.5977431e-05 -410.42523 0 40700 -410.42523 -410.42523 3.9552516e-07 3.5783936e-08 5.9732738e-07 5.5346417e-07 -410.42523 0 40746 -410.42523 -410.42523 2.0205863e-09 4.3877299e-08 -2.1190258e-08 -1.6625282e-08 -410.42523 0 Loop time of 0.626733 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 = -410.425200074 -410.425228449 -410.425228449 Force two-norm initial, final = 0.0810813 4.46132e-11 Force max component initial, final = 0.0638294 3.75243e-11 Final line search alpha, max atom move = 1 3.75243e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55114 | 0.55114 | 0.55114 | 0.0 | 87.94 Neigh | 0.0034003 | 0.0034003 | 0.0034003 | 0.0 | 0.54 Comm | 0.017239 | 0.017239 | 0.017239 | 0.0 | 2.75 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.10 Other | | 0.0542 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 40746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40746 -410.43031 -410.43031 -30.891975 30.765377 -47.141481 -76.29982 -410.43031 0 40800 -410.43034 -410.43034 -1.8818128 -2.8929311 -1.387033 -1.3654744 -410.43034 0 40900 -410.43034 -410.43034 -1.1113444 -0.7802023 -2.4293289 -0.1245021 -410.43034 0 41000 -410.43034 -410.43034 -0.028169353 0.087994829 -0.057173979 -0.11532891 -410.43034 0 41100 -410.43034 -410.43034 -9.0735947e-06 -1.444473e-05 -4.2448186e-06 -8.531236e-06 -410.43034 0 41200 -410.43034 -410.43034 1.2770535e-07 6.0551624e-08 1.002408e-08 3.1254035e-07 -410.43034 0 41281 -410.43034 -410.43034 -9.7474971e-09 6.834283e-10 -2.2080839e-08 -7.8450806e-09 -410.43034 0 Loop time of 0.562807 on 1 procs for 535 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.430313891 -410.430343282 -410.430343282 Force two-norm initial, final = 0.0836012 2.02144e-11 Force max component initial, final = 0.0652543 1.88842e-11 Final line search alpha, max atom move = 1 1.88842e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49272 | 0.49272 | 0.49272 | 0.0 | 87.55 Neigh | 0.0051737 | 0.0051737 | 0.0051737 | 0.0 | 0.92 Comm | 0.015455 | 0.015455 | 0.015455 | 0.0 | 2.75 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.10 Other | | 0.04878 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 41281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41281 -410.43551 -410.43551 -30.888056 33.550098 -48.56936 -77.644907 -410.43551 0 41300 -410.43554 -410.43554 -5.3329124 -3.5465792 -6.0778359 -6.374322 -410.43554 0 41400 -410.43554 -410.43554 -0.1856341 -0.73583507 0.39215145 -0.21321867 -410.43554 0 41500 -410.43554 -410.43554 0.010433203 0.008685374 0.014179059 0.0084351768 -410.43554 0 41600 -410.43554 -410.43554 -4.8398956e-05 2.2499357e-05 -5.3831347e-05 -0.00011386488 -410.43554 0 41608 -410.43554 -410.43554 4.4240655e-05 7.963087e-06 0.00010529932 1.9459552e-05 -410.43554 0 Loop time of 0.339931 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 = -410.435511828 -410.435542051 -410.435542051 Force two-norm initial, final = 0.085893 9.73714e-08 Force max component initial, final = 0.0664029 9.00528e-08 Final line search alpha, max atom move = 1 9.00528e-08 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29395 | 0.29395 | 0.29395 | 0.0 | 86.47 Neigh | 0.0071113 | 0.0071113 | 0.0071113 | 0.0 | 2.09 Comm | 0.0095494 | 0.0095494 | 0.0095494 | 0.0 | 2.81 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.10 Other | | 0.02891 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4377 ave 4377 max 4377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 41608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41608 -410.44078 -410.44078 -30.795071 36.225478 -49.96466 -78.646031 -410.44078 0 41700 -410.44081 -410.44081 -3.2609714 -6.6047113 -0.022077053 -3.1561259 -410.44081 0 41800 -410.44081 -410.44081 0.23451921 -0.24544572 0.46932729 0.47967606 -410.44081 0 41900 -410.44081 -410.44081 -0.22125098 -0.4523404 0.010075989 -0.22148851 -410.44081 0 42000 -410.44081 -410.44081 -0.015545286 -0.13755571 -0.049005811 0.13992567 -410.44081 0 42100 -410.44081 -410.44081 -1.8967221e-05 -4.4193665e-05 1.3518e-05 -2.6225998e-05 -410.44081 0 42200 -410.44081 -410.44081 1.3641537e-07 -3.4261319e-07 3.3517827e-07 4.1668102e-07 -410.44081 0 42300 -410.44081 -410.44081 -1.1565164e-08 -1.0164584e-08 -4.5635726e-09 -1.9967334e-08 -410.44081 0 42370 -410.44081 -410.44081 2.8160312e-08 1.0124013e-07 -2.0596145e-08 3.8369507e-09 -410.44081 0 Loop time of 0.747053 on 1 procs for 762 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.440776791 -410.440807639 -410.440807639 Force two-norm initial, final = 0.0879343 8.87565e-11 Force max component initial, final = 0.0672574 8.65744e-11 Final line search alpha, max atom move = 1 8.65744e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6572 | 0.6572 | 0.6572 | 0.0 | 87.97 Neigh | 0.0054088 | 0.0054088 | 0.0054088 | 0.0 | 0.72 Comm | 0.020351 | 0.020351 | 0.020351 | 0.0 | 2.72 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.10 Other | | 0.06324 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19663 ave 19663 max 19663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19663 Ave neighs/atom = 169.509 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42370 -410.44609 -410.44609 -30.610584 38.773625 -51.323635 -79.281743 -410.44609 0 42400 -410.44612 -410.44612 -0.49432713 5.6069849 -4.9941676 -2.0957987 -410.44612 0 42500 -410.44612 -410.44612 -0.01346612 1.1842072 -1.7868742 0.56226862 -410.44612 0 42600 -410.44612 -410.44612 -0.4523983 -0.569666 -0.11263611 -0.6748928 -410.44612 0 42700 -410.44612 -410.44612 -0.090286869 -0.12912474 -0.014027722 -0.12770814 -410.44612 0 42800 -410.44612 -410.44612 -0.00080876713 0.020002089 -0.022651078 0.00022268719 -410.44612 0 42900 -410.44612 -410.44612 -1.1844543e-06 3.0222386e-06 -1.3457451e-06 -5.2298565e-06 -410.44612 0 43000 -410.44612 -410.44612 1.3749386e-08 2.361434e-08 5.0361986e-10 1.71302e-08 -410.44612 0 43003 -410.44612 -410.44612 2.8950461e-09 -1.8983481e-09 3.3411372e-09 7.2423492e-09 -410.44612 0 Loop time of 0.673804 on 1 procs for 633 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.446089979 -410.446121224 -410.446121224 Force two-norm initial, final = 0.0897032 9.33698e-12 Force max component initial, final = 0.0677993 6.19354e-12 Final line search alpha, max atom move = 1 6.19354e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58849 | 0.58849 | 0.58849 | 0.0 | 87.34 Neigh | 0.0068054 | 0.0068054 | 0.0068054 | 0.0 | 1.01 Comm | 0.01854 | 0.01854 | 0.01854 | 0.0 | 2.75 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.09 Other | | 0.05922 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19663 ave 19663 max 19663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19663 Ave neighs/atom = 169.509 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 : 43003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43003 -410.45143 -410.45143 -30.334895 41.174655 -52.642913 -79.536427 -410.45143 0 43100 -410.45146 -410.45146 2.2784912 3.5418701 2.2034353 1.0901681 -410.45146 0 43200 -410.45146 -410.45146 0.072636654 -0.32477276 -0.019175651 0.56185838 -410.45146 0 43300 -410.45146 -410.45146 0.130901 0.17660649 0.155146 0.060950499 -410.45146 0 43400 -410.45146 -410.45146 8.254741e-05 0.00038493873 -0.002256191 0.0021188945 -410.45146 0 43500 -410.45146 -410.45146 -1.5139752e-05 -2.1305517e-05 -1.3198656e-05 -1.0915083e-05 -410.45146 0 43600 -410.45146 -410.45146 6.1735708e-08 1.5573069e-08 2.2796166e-07 -5.8327604e-08 -410.45146 0 43700 -410.45146 -410.45146 -1.0668053e-08 -1.2651958e-08 -9.634901e-09 -9.7172993e-09 -410.45146 0 43703 -410.45146 -410.45146 -2.3902898e-09 -3.4698279e-10 -5.9215984e-09 -9.0228834e-10 -410.45146 0 Loop time of 0.714656 on 1 procs for 700 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.451430805 -410.451462202 -410.451462202 Force two-norm initial, final = 0.0911823 6.95662e-12 Force max component initial, final = 0.0680154 5.06383e-12 Final line search alpha, max atom move = 1 5.06383e-12 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62665 | 0.62665 | 0.62665 | 0.0 | 87.69 Neigh | 0.0064166 | 0.0064166 | 0.0064166 | 0.0 | 0.90 Comm | 0.019751 | 0.019751 | 0.019751 | 0.0 | 2.76 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.10 Other | | 0.061 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4384 ave 4384 max 4384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19663 ave 19663 max 19663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19663 Ave neighs/atom = 169.509 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 : 43703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43703 -410.45678 -410.45678 -29.968043 43.40926 -53.918533 -79.394855 -410.45678 0 43800 -410.45681 -410.45681 1.843433 5.1929706 -1.5684611 1.9057897 -410.45681 0 43900 -410.45681 -410.45681 0.7646683 2.1465906 0.26627428 -0.11885999 -410.45681 0 44000 -410.45681 -410.45681 0.68265742 1.5530574 0.72568996 -0.23077513 -410.45681 0 44100 -410.45681 -410.45681 0.027745781 -0.099033037 0.044581123 0.13768926 -410.45681 0 44200 -410.45681 -410.45681 0.015787776 0.028624074 0.013594026 0.0051452278 -410.45681 0 44229 -410.45681 -410.45681 -0.013031472 -0.031761076 0.019319664 -0.026653005 -410.45681 0 Loop time of 0.543745 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 = -410.456776842 -410.456808134 -410.456808134 Force two-norm initial, final = 0.0923552 4.2484e-05 Force max component initial, final = 0.0678926 2.71579e-05 Final line search alpha, max atom move = 1 2.71579e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47579 | 0.47579 | 0.47579 | 0.0 | 87.50 Neigh | 0.0059123 | 0.0059123 | 0.0059123 | 0.0 | 1.09 Comm | 0.014942 | 0.014942 | 0.014942 | 0.0 | 2.75 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.03 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.10 Other | | 0.04641 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19663 ave 19663 max 19663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19663 Ave neighs/atom = 169.509 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 : 44229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44229 -410.4621 -410.4621 -29.521712 45.431749 -55.127214 -78.86967 -410.4621 0 44300 -410.46213 -410.46213 -0.046243234 -0.04986324 -0.12312226 0.034255794 -410.46213 0 44400 -410.46213 -410.46213 0.048658806 0.10543757 0.0099625916 0.03057626 -410.46213 0 44500 -410.46213 -410.46213 0.0291268 -0.015359843 0.017365721 0.085374523 -410.46213 0 44600 -410.46213 -410.46213 -8.6884772e-06 0.0001687467 0.0003308556 -0.00052566772 -410.46213 0 44612 -410.46213 -410.46213 7.3120382e-07 0.00022473585 8.3396815e-05 -0.00030593906 -410.46213 0 Loop time of 0.385039 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 = -410.462103756 -410.462134715 -410.462134715 Force two-norm initial, final = 0.0932065 3.48389e-07 Force max component initial, final = 0.0674418 2.61615e-07 Final line search alpha, max atom move = 1 2.61615e-07 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33862 | 0.33862 | 0.33862 | 0.0 | 87.94 Neigh | 0.0025089 | 0.0025089 | 0.0025089 | 0.0 | 0.65 Comm | 0.010369 | 0.010369 | 0.010369 | 0.0 | 2.69 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.10 Other | | 0.03308 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19663 ave 19663 max 19663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19663 Ave neighs/atom = 169.509 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 : 44612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44612 -410.46739 -410.46739 -28.936577 47.376226 -56.32049 -77.865467 -410.46739 0 44700 -410.46742 -410.46742 0.11943487 -0.60981311 -1.3117549 2.2798726 -410.46742 0 44800 -410.46742 -410.46742 -0.0067351394 -0.0027959977 -0.0075990407 -0.0098103797 -410.46742 0 44900 -410.46742 -410.46742 0.00038079499 0.00042461813 0.00043139678 0.00028637006 -410.46742 0 45000 -410.46742 -410.46742 4.8347819e-08 1.2909568e-06 -1.1783238e-06 3.2410405e-08 -410.46742 0 45054 -410.46742 -410.46742 6.0851656e-10 2.9309487e-08 -8.0441676e-09 -1.9439769e-08 -410.46742 0 Loop time of 0.451612 on 1 procs for 442 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.467385572 -410.467415841 -410.467415841 Force two-norm initial, final = 0.0937487 5.23193e-11 Force max component initial, final = 0.0665815 2.50603e-11 Final line search alpha, max atom move = 1 2.50603e-11 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39436 | 0.39436 | 0.39436 | 0.0 | 87.32 Neigh | 0.0055053 | 0.0055053 | 0.0055053 | 0.0 | 1.22 Comm | 0.012454 | 0.012454 | 0.012454 | 0.0 | 2.76 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.10 Other | | 0.03878 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 45054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45054 -410.47259 -410.47259 -28.237541 49.165963 -57.432793 -76.445794 -410.47259 0 45100 -410.47262 -410.47262 1.9043701 3.7049588 2.2241914 -0.21603975 -410.47262 0 45200 -410.47262 -410.47262 0.1210006 0.22059107 0.02684952 0.11556121 -410.47262 0 45252 -410.47262 -410.47262 0.022146593 0.05069856 -0.0037832436 0.019524463 -410.47262 0 Loop time of 0.21574 on 1 procs for 198 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.472594421 -410.47262376 -410.47262376 Force two-norm initial, final = 0.0939762 9.34839e-05 Force max component initial, final = 0.065366 4.33474e-05 Final line search alpha, max atom move = 1 4.33474e-05 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18543 | 0.18543 | 0.18543 | 0.0 | 85.95 Neigh | 0.005337 | 0.005337 | 0.005337 | 0.0 | 2.47 Comm | 0.0061274 | 0.0061274 | 0.0061274 | 0.0 | 2.84 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.03 Modify | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.09 Other | | 0.01859 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 45252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45252 -410.4777 -410.4777 -27.391233 50.870079 -58.482581 -74.561198 -410.4777 0 45300 -410.47773 -410.47773 -0.50850623 -0.55104755 -0.10177854 -0.87269261 -410.47773 0 45400 -410.47773 -410.47773 0.098577631 -0.22756652 0.26299778 0.26030163 -410.47773 0 45500 -410.47773 -410.47773 -0.012112778 -0.25857051 0.11674247 0.1054897 -410.47773 0 45600 -410.47773 -410.47773 -0.024779932 -0.01049787 0.035177341 -0.099019268 -410.47773 0 45700 -410.47773 -410.47773 -0.022165315 -0.019849794 -0.034511672 -0.012134479 -410.47773 0 45800 -410.47773 -410.47773 3.3367207e-05 6.2260791e-05 4.9499039e-05 -1.1658208e-05 -410.47773 0 45900 -410.47773 -410.47773 -3.465499e-06 -2.28526e-05 -5.6070341e-07 1.3016806e-05 -410.47773 0 46000 -410.47773 -410.47773 1.0308445e-07 8.8280337e-08 1.0824551e-07 1.127275e-07 -410.47773 0 46047 -410.47773 -410.47773 -5.3989621e-09 6.1558426e-09 -7.5780747e-09 -1.4774654e-08 -410.47773 0 Loop time of 0.810395 on 1 procs for 795 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.477700899 -410.47772919 -410.47772919 Force two-norm initial, final = 0.0939036 2.26653e-11 Force max component initial, final = 0.063753 1.26332e-11 Final line search alpha, max atom move = 1 1.26332e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7127 | 0.7127 | 0.7127 | 0.0 | 87.94 Neigh | 0.0045023 | 0.0045023 | 0.0045023 | 0.0 | 0.56 Comm | 0.022306 | 0.022306 | 0.022306 | 0.0 | 2.75 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.09 Other | | 0.06997 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19662 ave 19662 max 19662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19662 Ave neighs/atom = 169.5 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 : 46047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46047 -410.48267 -410.48267 -26.455333 52.359517 -59.456339 -72.269176 -410.48267 0 46100 -410.4827 -410.4827 0.49389925 0.66443281 2.1239973 -1.3067323 -410.4827 0 46200 -410.4827 -410.4827 0.05775612 0.075886678 0.047117915 0.050263768 -410.4827 0 46300 -410.4827 -410.4827 -0.01251607 -0.014675349 -0.0077988352 -0.015074024 -410.4827 0 46400 -410.4827 -410.4827 -2.6946353e-05 -0.00010139129 0.00035424952 -0.00033369729 -410.4827 0 46500 -410.4827 -410.4827 4.5598559e-08 1.0487411e-07 -7.2321701e-08 1.0424326e-07 -410.4827 0 46551 -410.4827 -410.4827 1.9059793e-09 8.5979384e-10 3.7128505e-09 1.1452935e-09 -410.4827 0 Loop time of 0.517039 on 1 procs for 504 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.48267468 -410.482701388 -410.482701388 Force two-norm initial, final = 0.093519 4.13725e-12 Force max component initial, final = 0.0617918 3.17461e-12 Final line search alpha, max atom move = 1 3.17461e-12 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45376 | 0.45376 | 0.45376 | 0.0 | 87.76 Neigh | 0.0033281 | 0.0033281 | 0.0033281 | 0.0 | 0.64 Comm | 0.014028 | 0.014028 | 0.014028 | 0.0 | 2.71 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.10 Other | | 0.04531 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46551 -410.48748 -410.48748 -25.338636 53.829542 -60.352666 -69.492785 -410.48748 0 46600 -410.48751 -410.48751 -10.054655 -5.7109143 -14.510173 -9.9428766 -410.48751 0 46700 -410.48751 -410.48751 0.018620686 0.0170365 0.00098898501 0.037836572 -410.48751 0 46800 -410.48751 -410.48751 0.049340507 0.071609605 0.028654849 0.047757068 -410.48751 0 46900 -410.48751 -410.48751 0.00057871793 0.0013802943 -0.0026507202 0.0030065796 -410.48751 0 47000 -410.48751 -410.48751 5.7145125e-08 -3.8748419e-07 -5.5122113e-08 6.1404168e-07 -410.48751 0 47035 -410.48751 -410.48751 -9.9900609e-10 3.8332539e-10 4.6527954e-09 -8.033139e-09 -410.48751 0 Loop time of 0.506296 on 1 procs for 484 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 = -410.487483412 -410.487508441 -410.487508441 Force two-norm initial, final = 0.0928729 3.37015e-11 Force max component initial, final = 0.0594166 6.86848e-12 Final line search alpha, max atom move = 1 6.86848e-12 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44414 | 0.44414 | 0.44414 | 0.0 | 87.72 Neigh | 0.0037842 | 0.0037842 | 0.0037842 | 0.0 | 0.75 Comm | 0.01395 | 0.01395 | 0.01395 | 0.0 | 2.76 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.10 Other | | 0.04382 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19678 ave 19678 max 19678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19678 Ave neighs/atom = 169.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47035 -410.49209 -410.49209 -24.064861 55.226263 -61.165256 -66.255589 -410.49209 0 47100 -410.49212 -410.49212 -1.2974443 -3.497397 0.96742226 -1.3623582 -410.49212 0 47200 -410.49212 -410.49212 0.16685951 0.31027527 -0.51135217 0.70165544 -410.49212 0 47300 -410.49212 -410.49212 0.062925209 0.47251401 0.17696177 -0.46070015 -410.49212 0 47400 -410.49212 -410.49212 0.23262019 0.18383526 0.31155123 0.20247407 -410.49212 0 47500 -410.49212 -410.49212 -0.0015329627 -0.0055777242 0.0004572662 0.00052156985 -410.49212 0 47600 -410.49212 -410.49212 -1.3868973e-05 -1.0122057e-05 -9.0981317e-06 -2.238673e-05 -410.49212 0 47700 -410.49212 -410.49212 -3.7342541e-07 -3.899546e-07 -3.9160013e-07 -3.3872149e-07 -410.49212 0 47706 -410.49212 -410.49212 2.2714721e-07 2.9369325e-07 1.7722333e-07 2.1052505e-07 -410.49212 0 Loop time of 0.701347 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 = -410.492094317 -410.492117462 -410.492117462 Force two-norm initial, final = 0.091977 3.52739e-10 Force max component initial, final = 0.0566476 2.51085e-10 Final line search alpha, max atom move = 1 2.51085e-10 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61722 | 0.61722 | 0.61722 | 0.0 | 88.01 Neigh | 0.0029559 | 0.0029559 | 0.0029559 | 0.0 | 0.42 Comm | 0.019148 | 0.019148 | 0.019148 | 0.0 | 2.73 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.10 Other | | 0.06122 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19679 ave 19679 max 19679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19679 Ave neighs/atom = 169.647 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47706 -410.49647 -410.49647 -22.638542 56.540314 -61.890992 -62.564947 -410.49647 0 47800 -410.49649 -410.49649 1.6604711 2.6674454 1.4111278 0.9028402 -410.49649 0 47900 -410.49649 -410.49649 0.51340981 1.0976943 0.83384451 -0.39130935 -410.49649 0 48000 -410.49649 -410.49649 0.040051762 0.0052278867 0.17668026 -0.061752859 -410.49649 0 48100 -410.49649 -410.49649 0.00021556012 0.0024441435 -0.0016487383 -0.00014872493 -410.49649 0 48200 -410.49649 -410.49649 3.828726e-07 2.3579169e-06 2.2680918e-06 -3.4773908e-06 -410.49649 0 48300 -410.49649 -410.49649 1.0947521e-07 4.639946e-08 1.5116e-07 1.3086618e-07 -410.49649 0 48379 -410.49649 -410.49649 1.2753662e-09 -8.1588051e-10 1.9766472e-09 2.6653319e-09 -410.49649 0 Loop time of 0.675344 on 1 procs for 673 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.496473675 -410.496494773 -410.496494773 Force two-norm initial, final = 0.0908567 4.64161e-12 Force max component initial, final = 0.0534911 2.27881e-12 Final line search alpha, max atom move = 1 2.27881e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59587 | 0.59587 | 0.59587 | 0.0 | 88.23 Neigh | 0.0021939 | 0.0021939 | 0.0021939 | 0.0 | 0.32 Comm | 0.018463 | 0.018463 | 0.018463 | 0.0 | 2.73 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.09 Other | | 0.05806 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19679 ave 19679 max 19679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19679 Ave neighs/atom = 169.647 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48379 -410.50059 -410.50059 -21.061171 57.763068 -62.524106 -58.422475 -410.50059 0 48400 -410.5006 -410.5006 0.63053414 7.3164068 7.0041553 -12.42896 -410.5006 0 48500 -410.50061 -410.50061 -0.10620218 0.95639317 -0.097436179 -1.1775635 -410.50061 0 48600 -410.50061 -410.50061 0.12977664 0.074231394 0.18084921 0.13424932 -410.50061 0 48700 -410.50061 -410.50061 -0.00029335208 -0.0066088339 0.0022397542 0.0034890234 -410.50061 0 48800 -410.50061 -410.50061 -8.4311962e-05 -6.0145045e-05 -0.00010414256 -8.864828e-05 -410.50061 0 48900 -410.50061 -410.50061 3.7970637e-08 2.1383933e-08 1.0079135e-07 -8.2633717e-09 -410.50061 0 48965 -410.50061 -410.50061 -1.4803375e-10 1.5579966e-10 3.0470699e-09 -3.6469708e-09 -410.50061 0 Loop time of 0.586286 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 = -410.500587166 -410.500606094 -410.500606094 Force two-norm initial, final = 0.0895369 5.09657e-12 Force max component initial, final = 0.0534552 3.11803e-12 Final line search alpha, max atom move = 1 3.11803e-12 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51671 | 0.51671 | 0.51671 | 0.0 | 88.13 Neigh | 0.0025449 | 0.0025449 | 0.0025449 | 0.0 | 0.43 Comm | 0.015944 | 0.015944 | 0.015944 | 0.0 | 2.72 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.06 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.09 Other | | 0.05021 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19695 ave 19695 max 19695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19695 Ave neighs/atom = 169.784 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 : 48965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48965 -410.5044 -410.5044 -19.33834 58.884559 -63.061875 -53.837704 -410.5044 0 49000 -410.50442 -410.50442 7.9671736 10.810564 4.587184 8.5037725 -410.50442 0 49100 -410.50442 -410.50442 -0.067801371 -0.061269691 -0.00600744 -0.13612698 -410.50442 0 49130 -410.50442 -410.50442 0.087364065 0.14758754 0.085084765 0.029419886 -410.50442 0 Loop time of 0.180747 on 1 procs for 165 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.504400077 -410.504416763 -410.504416763 Force two-norm initial, final = 0.0880531 0.000165756 Force max component initial, final = 0.053914 0.000126169 Final line search alpha, max atom move = 1 0.000126169 Iterations, force evaluations = 165 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15743 | 0.15743 | 0.15743 | 0.0 | 87.10 Neigh | 0.00246 | 0.00246 | 0.00246 | 0.0 | 1.36 Comm | 0.0049801 | 0.0049801 | 0.0049801 | 0.0 | 2.76 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.10 Other | | 0.01565 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19687 ave 19687 max 19687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19687 Ave neighs/atom = 169.716 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 : 49130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49130 -410.50788 -410.50788 -17.386887 60.045983 -63.41657 -48.790075 -410.50788 0 49200 -410.50789 -410.50789 -0.052446399 -0.57416064 -0.99981724 1.4166387 -410.50789 0 49300 -410.50789 -410.50789 -0.00070433246 -0.0066069465 0.0025852603 0.0019086888 -410.50789 0 49400 -410.50789 -410.50789 -2.7187208e-05 9.7344718e-05 0.00017119417 -0.00035010051 -410.50789 0 49500 -410.50789 -410.50789 6.1975332e-07 6.9848677e-07 5.1049155e-07 6.5028164e-07 -410.50789 0 49567 -410.50789 -410.50789 -5.8733867e-08 -9.9011246e-08 -2.8939874e-08 -4.8250483e-08 -410.50789 0 Loop time of 0.436488 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 = -410.507877583 -410.507891973 -410.507891973 Force two-norm initial, final = 0.0864649 9.75889e-11 Force max component initial, final = 0.0542163 8.4641e-11 Final line search alpha, max atom move = 1 8.4641e-11 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38559 | 0.38559 | 0.38559 | 0.0 | 88.34 Neigh | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.19 Comm | 0.011772 | 0.011772 | 0.011772 | 0.0 | 2.70 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.11 Other | | 0.03772 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19719 ave 19719 max 19719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19719 Ave neighs/atom = 169.991 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 : 49567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49567 -410.51098 -410.51098 -15.4742 60.793056 -63.837423 -43.378232 -410.51098 0 49600 -410.511 -410.511 2.2799742 2.4674183 2.4700735 1.9024309 -410.511 0 49700 -410.511 -410.511 0.027425633 -0.19118065 0.31789305 -0.0444355 -410.511 0 49800 -410.511 -410.511 -0.0024807677 -0.0026176943 -0.0027635164 -0.0020610923 -410.511 0 49848 -410.511 -410.511 -4.6480351e-05 -0.00027769334 0.00052011406 -0.00038186177 -410.511 0 Loop time of 0.307948 on 1 procs for 281 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.51098477 -410.510997002 -410.510997002 Force two-norm initial, final = 0.0847652 1.181e-06 Force max component initial, final = 0.0545754 4.44666e-07 Final line search alpha, max atom move = 1 4.44666e-07 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26861 | 0.26861 | 0.26861 | 0.0 | 87.23 Neigh | 0.0034451 | 0.0034451 | 0.0034451 | 0.0 | 1.12 Comm | 0.0085688 | 0.0085688 | 0.0085688 | 0.0 | 2.78 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.10 Other | | 0.02697 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 49848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49848 -410.51369 -410.51369 -13.343313 61.563972 -64.067785 -37.526126 -410.51369 0 49900 -410.5137 -410.5137 -0.39072518 0.55437638 -0.75088658 -0.97566533 -410.5137 0 50000 -410.5137 -410.5137 -1.2654939 -1.5253919 -1.8548357 -0.41625413 -410.5137 0 50100 -410.5137 -410.5137 -0.35519666 -0.24974273 0.099716561 -0.9155638 -410.5137 0 50200 -410.5137 -410.5137 -0.076732947 -0.31299378 -0.11515431 0.19794925 -410.5137 0 50300 -410.5137 -410.5137 -0.0050954602 -0.0877324 0.077232252 -0.0047862329 -410.5137 0 50400 -410.5137 -410.5137 -0.00032209266 -0.00069901969 -7.4399122e-05 -0.00019285917 -410.5137 0 50500 -410.5137 -410.5137 -8.3871796e-07 6.9081352e-06 3.0661946e-06 -1.2490484e-05 -410.5137 0 50600 -410.5137 -410.5137 1.7728056e-07 2.3636515e-07 2.1183332e-07 8.3643208e-08 -410.5137 0 50620 -410.5137 -410.5137 2.1032107e-08 -9.3396289e-08 2.4375402e-07 -8.7261409e-08 -410.5137 0 Loop time of 0.814547 on 1 procs for 772 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.51368736 -410.513697503 -410.513697503 Force two-norm initial, final = 0.0830648 2.93086e-10 Force max component initial, final = 0.0547716 2.08393e-10 Final line search alpha, max atom move = 1 2.08393e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71559 | 0.71559 | 0.71559 | 0.0 | 87.85 Neigh | 0.0040319 | 0.0040319 | 0.0040319 | 0.0 | 0.49 Comm | 0.02216 | 0.02216 | 0.02216 | 0.0 | 2.72 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.10 Other | | 0.07183 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50620 -410.51595 -410.51595 -11.087382 62.205049 -64.191279 -31.275916 -410.51595 0 50700 -410.51596 -410.51596 1.0768376 1.4610877 0.8735682 0.89585699 -410.51596 0 50800 -410.51596 -410.51596 0.34664961 0.46065928 0.70324235 -0.12395279 -410.51596 0 50900 -410.51596 -410.51596 0.004372053 0.1555475 -0.076232492 -0.066198849 -410.51596 0 51000 -410.51596 -410.51596 0.59155256 0.80567301 0.45061554 0.51836914 -410.51596 0 51100 -410.51596 -410.51596 -8.4454472e-05 0.0062780118 -0.011810222 0.0052788468 -410.51596 0 51200 -410.51596 -410.51596 6.0187346e-05 0.00022261001 -0.00026970606 0.00022765809 -410.51596 0 51300 -410.51596 -410.51596 1.8338036e-05 1.8096334e-05 1.1524295e-05 2.5393478e-05 -410.51596 0 51400 -410.51596 -410.51596 -1.9963063e-08 -6.046477e-08 -2.9717108e-08 3.0292689e-08 -410.51596 0 51450 -410.51596 -410.51596 7.4095912e-09 5.0206859e-09 1.5804994e-08 1.4030936e-09 -410.51596 0 Loop time of 0.848496 on 1 procs for 830 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.515951527 -410.51595977 -410.51595977 Force two-norm initial, final = 0.0814121 2.89846e-11 Force max component initial, final = 0.0548766 1.35121e-11 Final line search alpha, max atom move = 1 1.35121e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74929 | 0.74929 | 0.74929 | 0.0 | 88.31 Neigh | 0.0021451 | 0.0021451 | 0.0021451 | 0.0 | 0.25 Comm | 0.022987 | 0.022987 | 0.022987 | 0.0 | 2.71 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.09 Other | | 0.0731 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 51450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51450 -410.51774 -410.51774 -8.7128726 62.709336 -64.20362 -24.644334 -410.51774 0 51500 -410.51775 -410.51775 -0.16440392 -0.11369745 -0.54361783 0.16410353 -410.51775 0 51600 -410.51775 -410.51775 -0.62875433 -0.46492228 -1.1115293 -0.30981138 -410.51775 0 51700 -410.51775 -410.51775 -0.070602476 -0.057687455 -0.15279628 -0.0013236926 -410.51775 0 51800 -410.51775 -410.51775 -0.021782481 -0.0240898 -0.010656801 -0.030600844 -410.51775 0 51900 -410.51775 -410.51775 8.4150876e-06 -1.6537869e-05 -1.3588318e-05 5.5371451e-05 -410.51775 0 52000 -410.51775 -410.51775 -5.5422554e-09 -4.5751649e-09 -1.2760339e-08 7.0873724e-10 -410.51775 0 52016 -410.51775 -410.51775 -2.4341492e-08 1.1706027e-08 -5.6114105e-08 -2.86164e-08 -410.51775 0 Loop time of 0.564636 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 = -410.517744421 -410.517751024 -410.517751024 Force two-norm initial, final = 0.0798797 5.52377e-11 Force max component initial, final = 0.0548866 4.79731e-11 Final line search alpha, max atom move = 1 4.79731e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49864 | 0.49864 | 0.49864 | 0.0 | 88.31 Neigh | 0.001265 | 0.001265 | 0.001265 | 0.0 | 0.22 Comm | 0.015241 | 0.015241 | 0.015241 | 0.0 | 2.70 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.09 Other | | 0.04885 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 52016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52016 -410.51903 -410.51903 -6.225035 63.073597 -64.103257 -17.645444 -410.51903 0 52100 -410.51904 -410.51904 -0.70582846 -0.7388786 -0.89112215 -0.48748463 -410.51904 0 52200 -410.51904 -410.51904 0.0024371995 0.0066583053 0.016664501 -0.016011207 -410.51904 0 52300 -410.51904 -410.51904 0.0016386402 0.00026411847 0.0039985757 0.00065322637 -410.51904 0 52400 -410.51904 -410.51904 -8.2160304e-08 3.6913221e-06 -4.7113826e-06 7.7357962e-07 -410.51904 0 52500 -410.51904 -410.51904 -2.7704101e-10 2.0825823e-08 -1.2740104e-08 -8.9168422e-09 -410.51904 0 52522 -410.51904 -410.51904 7.3662572e-09 7.6897213e-09 7.7826595e-09 6.6263908e-09 -410.51904 0 Loop time of 0.514821 on 1 procs for 506 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.519034408 -410.519039704 -410.519039704 Force two-norm initial, final = 0.0785494 1.43105e-11 Force max component initial, final = 0.0548004 6.65353e-12 Final line search alpha, max atom move = 1 6.65353e-12 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45373 | 0.45373 | 0.45373 | 0.0 | 88.13 Neigh | 0.0012872 | 0.0012872 | 0.0012872 | 0.0 | 0.25 Comm | 0.014036 | 0.014036 | 0.014036 | 0.0 | 2.73 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.09 Other | | 0.04519 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52522 -410.51979 -410.51979 -3.6329252 63.292559 -63.889229 -10.302106 -410.51979 0 52600 -410.5198 -410.5198 -0.12884354 -0.06630699 -0.13525302 -0.18497061 -410.5198 0 52700 -410.5198 -410.5198 -0.077040254 0.02588626 -0.15337738 -0.10362964 -410.5198 0 52800 -410.5198 -410.5198 -0.21477388 -0.024863574 -0.17484448 -0.44461358 -410.5198 0 52900 -410.5198 -410.5198 0.0015338369 -0.012502131 -0.0041038911 0.021207533 -410.5198 0 53000 -410.5198 -410.5198 1.0216358e-05 1.5077195e-05 1.3187603e-05 2.3842763e-06 -410.5198 0 53100 -410.5198 -410.5198 1.4688741e-10 -2.3791272e-09 7.4108885e-09 -4.5910991e-09 -410.5198 0 53128 -410.5198 -410.5198 4.8338443e-09 3.6301763e-09 3.3074485e-09 7.5639082e-09 -410.5198 0 Loop time of 0.618527 on 1 procs for 606 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.51979137 -410.519795773 -410.519795773 Force two-norm initial, final = 0.0775091 1.31397e-11 Force max component initial, final = 0.0546172 6.4662e-12 Final line search alpha, max atom move = 1 6.4662e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54415 | 0.54415 | 0.54415 | 0.0 | 87.98 Neigh | 0.0031905 | 0.0031905 | 0.0031905 | 0.0 | 0.52 Comm | 0.017107 | 0.017107 | 0.017107 | 0.0 | 2.77 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.09 Other | | 0.05336 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 53128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53128 -410.51999 -410.51999 -0.94305172 63.364294 -63.560563 -2.6328858 -410.51999 0 53200 -410.51999 -410.51999 0.50722823 0.063994975 0.94330223 0.51438749 -410.51999 0 53300 -410.51999 -410.51999 0.49306535 0.2017794 0.91963572 0.35778093 -410.51999 0 53400 -410.51999 -410.51999 0.12327805 0.068360006 0.094720566 0.20675356 -410.51999 0 53500 -410.51999 -410.51999 0.0014768775 0.0046185876 0.0054325199 -0.0056204751 -410.51999 0 53600 -410.51999 -410.51999 6.2389446e-05 -0.00028925066 0.00038950545 8.6913548e-05 -410.51999 0 53700 -410.51999 -410.51999 -1.4894393e-07 -2.911688e-08 -2.6878661e-07 -1.4892829e-07 -410.51999 0 53800 -410.51999 -410.51999 3.1518726e-08 9.5123541e-08 1.2507481e-07 -1.2564217e-07 -410.51999 0 53807 -410.51999 -410.51999 -9.3013076e-09 -1.3528921e-08 1.6200851e-09 -1.5995087e-08 -410.51999 0 Loop time of 0.689846 on 1 procs for 679 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.519987006 -410.519991001 -410.519991001 Force two-norm initial, final = 0.0768483 2.33161e-11 Force max component initial, final = 0.054336 1.36737e-11 Final line search alpha, max atom move = 1 1.36737e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60946 | 0.60946 | 0.60946 | 0.0 | 88.35 Neigh | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.12 Comm | 0.018939 | 0.018939 | 0.018939 | 0.0 | 2.75 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.09 Other | | 0.05985 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 53807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53807 -410.5197 -410.5197 1.0221187 -62.08122 61.983199 3.1643776 -410.5197 0 53900 -410.5197 -410.5197 -0.32324513 0.3651463 -0.82906449 -0.5058172 -410.5197 0 54000 -410.5197 -410.5197 -0.074093778 -0.20063972 -0.010118749 -0.011522861 -410.5197 0 54100 -410.5197 -410.5197 -0.0080136864 -0.010676971 -0.0072738785 -0.0060902099 -410.5197 0 54200 -410.5197 -410.5197 -6.0438331e-06 0.00089777219 -0.0012433214 0.00032741768 -410.5197 0 54300 -410.5197 -410.5197 2.1330716e-09 1.8038746e-09 5.1843346e-09 -5.8899444e-10 -410.5197 0 54319 -410.5197 -410.5197 -8.9928174e-10 -7.7242168e-09 4.7145286e-09 3.1184303e-10 -410.5197 0 Loop time of 0.509558 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 = -410.519701402 -410.519704947 -410.519704947 Force two-norm initial, final = 0.075123 1.09753e-11 Force max component initial, final = 0.0530714 6.60356e-12 Final line search alpha, max atom move = 1 6.60356e-12 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45135 | 0.45135 | 0.45135 | 0.0 | 88.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013769 | 0.013769 | 0.013769 | 0.0 | 2.70 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.09 Other | | 0.04387 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 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 : 54319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54319 -410.51884 -410.51884 3.0551889 -62.542292 62.212548 9.4953103 -410.51884 0 54400 -410.51885 -410.51885 0.36523642 0.5179229 0.65676358 -0.078977239 -410.51885 0 54500 -410.51885 -410.51885 0.27920125 0.32886196 0.28880456 0.21993723 -410.51885 0 54600 -410.51885 -410.51885 0.18146273 0.20798212 0.22906191 0.10734415 -410.51885 0 54700 -410.51885 -410.51885 0.0044743908 0.023723545 0.0070760222 -0.017376394 -410.51885 0 54800 -410.51885 -410.51885 3.5495588e-05 0.00043480262 -0.00058833256 0.00026001671 -410.51885 0 54875 -410.51885 -410.51885 -1.3858342e-06 -4.0849607e-06 -2.061947e-06 1.989405e-06 -410.51885 0 Loop time of 0.561813 on 1 procs for 556 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.518844654 -410.518848607 -410.518848607 Force two-norm initial, final = 0.0759662 4.38689e-09 Force max component initial, final = 0.0534656 3.49231e-09 Final line search alpha, max atom move = 1 3.49231e-09 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49751 | 0.49751 | 0.49751 | 0.0 | 88.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015123 | 0.015123 | 0.015123 | 0.0 | 2.69 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.10 Other | | 0.04848 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 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 : 54875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54875 -410.51744 -410.51744 4.9971793 -62.87172 62.340517 15.522741 -410.51744 0 54900 -410.51745 -410.51745 -2.1934202 -2.2075117 -2.4600342 -1.9127148 -410.51745 0 55000 -410.51745 -410.51745 -0.25734855 -0.201536 -0.46287565 -0.10763401 -410.51745 0 55100 -410.51745 -410.51745 -0.3024334 -0.42046814 -0.23499048 -0.25184157 -410.51745 0 55200 -410.51745 -410.51745 -0.1910641 -0.13624651 -0.15221293 -0.28473285 -410.51745 0 55300 -410.51745 -410.51745 -0.0013476718 0.0010382791 0.0033963692 -0.0084776636 -410.51745 0 55400 -410.51745 -410.51745 -9.6003352e-06 2.0597005e-06 -1.8890153e-05 -1.1970553e-05 -410.51745 0 55500 -410.51745 -410.51745 1.7184226e-07 1.0413549e-07 6.7592586e-08 3.4379871e-07 -410.51745 0 55514 -410.51745 -410.51745 -3.2290912e-08 -4.0799271e-08 -2.7846686e-08 -2.8226778e-08 -410.51745 0 Loop time of 0.668852 on 1 procs for 639 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.517444078 -410.517448818 -410.517448818 Force two-norm initial, final = 0.0770396 5.03898e-11 Force max component initial, final = 0.0537473 3.48802e-11 Final line search alpha, max atom move = 1 3.48802e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58954 | 0.58954 | 0.58954 | 0.0 | 88.14 Neigh | 0.0012758 | 0.0012758 | 0.0012758 | 0.0 | 0.19 Comm | 0.018071 | 0.018071 | 0.018071 | 0.0 | 2.70 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.09 Other | | 0.0592 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55514 -410.51553 -410.51553 6.8425015 -63.069969 62.366918 21.230556 -410.51553 0 55600 -410.51553 -410.51553 1.7956423 0.49383519 2.1328692 2.7602226 -410.51553 0 55700 -410.51553 -410.51553 0.13410466 0.18057676 -0.022772871 0.24451009 -410.51553 0 55800 -410.51553 -410.51553 0.033758253 0.042111697 0.046175493 0.012987569 -410.51553 0 55900 -410.51553 -410.51553 -0.0052004133 -0.0053280893 -0.005328555 -0.0049445956 -410.51553 0 56000 -410.51553 -410.51553 -3.0326773e-08 3.3991934e-06 -5.2473237e-06 1.75715e-06 -410.51553 0 56100 -410.51553 -410.51553 5.7690218e-09 -3.4710607e-09 7.7498973e-09 1.3028229e-08 -410.51553 0 56127 -410.51553 -410.51553 1.9907258e-08 2.3944709e-08 2.4094927e-08 1.1682138e-08 -410.51553 0 Loop time of 0.642042 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 = -410.515528012 -410.515533852 -410.515533852 Force two-norm initial, final = 0.0782715 3.10521e-11 Force max component initial, final = 0.053917 2.05973e-11 Final line search alpha, max atom move = 1 2.05973e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56731 | 0.56731 | 0.56731 | 0.0 | 88.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017341 | 0.017341 | 0.017341 | 0.0 | 2.70 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.10 Other | | 0.05663 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56127 -410.51313 -410.51313 8.5904361 -63.135195 62.29308 26.613423 -410.51313 0 56200 -410.51313 -410.51313 1.4074684 0.67179892 1.5063729 2.0442334 -410.51313 0 56300 -410.51313 -410.51313 0.11423849 0.029337274 0.089966293 0.2234119 -410.51313 0 56400 -410.51313 -410.51313 0.16586968 0.12135794 0.28918287 0.087068218 -410.51313 0 56500 -410.51313 -410.51313 0.00076965885 0.00083295459 0.0006826556 0.00079336635 -410.51313 0 56600 -410.51313 -410.51313 4.8610062e-07 -7.1381349e-07 -1.0631123e-06 3.2352276e-06 -410.51313 0 56700 -410.51313 -410.51313 1.510356e-09 2.0280624e-08 -2.3765087e-08 8.0155306e-09 -410.51313 0 56702 -410.51313 -410.51313 -2.5959885e-09 -6.1277701e-09 4.4008999e-11 -1.7042042e-09 -410.51313 0 Loop time of 0.562846 on 1 procs for 575 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.513125984 -410.513133176 -410.513133176 Force two-norm initial, final = 0.0795959 7.51692e-12 Force max component initial, final = 0.053973 5.23884e-12 Final line search alpha, max atom move = 1 5.23884e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49786 | 0.49786 | 0.49786 | 0.0 | 88.45 Neigh | 0.0012779 | 0.0012779 | 0.0012779 | 0.0 | 0.23 Comm | 0.015226 | 0.015226 | 0.015226 | 0.0 | 2.71 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.03 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.09 Other | | 0.04781 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56702 -410.51027 -410.51027 10.239695 -63.066155 62.120039 31.6652 -410.51027 0 56800 -410.51028 -410.51028 -2.4044278 -1.7275725 -4.0015126 -1.4841984 -410.51028 0 56900 -410.51028 -410.51028 0.095306605 -0.41809243 0.75356434 -0.049552089 -410.51028 0 57000 -410.51028 -410.51028 0.025384119 0.16549222 -0.087207769 -0.0021320923 -410.51028 0 57100 -410.51028 -410.51028 -0.00011093251 0.00056245279 -0.00073775139 -0.00015749892 -410.51028 0 57200 -410.51028 -410.51028 -5.1234909e-05 -4.8700906e-05 -3.6033443e-05 -6.8970378e-05 -410.51028 0 57300 -410.51028 -410.51028 -4.039239e-08 -1.2788538e-07 -7.0239421e-08 7.6947631e-08 -410.51028 0 57357 -410.51028 -410.51028 6.1481073e-09 1.2921351e-09 -3.7667813e-09 2.0918968e-08 -410.51028 0 Loop time of 0.693767 on 1 procs for 655 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.51026849 -410.510277224 -410.510277224 Force two-norm initial, final = 0.0809532 2.23839e-11 Force max component initial, final = 0.0539144 1.78832e-11 Final line search alpha, max atom move = 1 1.78832e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61164 | 0.61164 | 0.61164 | 0.0 | 88.16 Neigh | 0.001281 | 0.001281 | 0.001281 | 0.0 | 0.18 Comm | 0.01899 | 0.01899 | 0.01899 | 0.0 | 2.74 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.10 Other | | 0.06104 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19743 ave 19743 max 19743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19743 Ave neighs/atom = 170.198 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 : 57357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57357 -410.50699 -410.50699 11.788427 -62.864366 61.849863 36.379784 -410.50699 0 57400 -410.507 -410.507 -0.54660039 -0.18900589 -1.4573688 0.0065735429 -410.507 0 57500 -410.507 -410.507 -0.13716101 -0.0073540474 -0.14697547 -0.25715352 -410.507 0 57600 -410.507 -410.507 -0.12881687 -0.22049745 -0.00045833067 -0.16549481 -410.507 0 57700 -410.507 -410.507 -0.17942304 -0.22595325 -0.26297609 -0.049339761 -410.507 0 57800 -410.507 -410.507 -1.977094e-05 0.00054718067 3.9375598e-05 -0.00064586909 -410.507 0 57900 -410.507 -410.507 -8.5477659e-07 -9.9441509e-07 -4.3621721e-07 -1.1336975e-06 -410.507 0 58000 -410.507 -410.507 -4.9176675e-08 -4.0100303e-08 -7.1575154e-08 -3.5854567e-08 -410.507 0 58049 -410.507 -410.507 1.8657372e-09 3.1630576e-09 1.8217154e-09 6.124385e-10 -410.507 0 Loop time of 0.692113 on 1 procs for 692 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.506986756 -410.506997166 -410.506997166 Force two-norm initial, final = 0.0822922 3.75056e-12 Force max component initial, final = 0.0537423 2.70425e-12 Final line search alpha, max atom move = 1 2.70425e-12 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61286 | 0.61286 | 0.61286 | 0.0 | 88.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018875 | 0.018875 | 0.018875 | 0.0 | 2.73 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.10 Other | | 0.05956 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19743 ave 19743 max 19743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19743 Ave neighs/atom = 170.198 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 : 58049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58049 -410.50331 -410.50331 13.236638 -62.52884 61.483557 40.755197 -410.50331 0 58100 -410.50332 -410.50332 0.039248893 0.43140851 -0.2544147 -0.059247129 -410.50332 0 58200 -410.50332 -410.50332 0.19565046 0.3072066 0.030120187 0.2496246 -410.50332 0 58274 -410.50332 -410.50332 0.0058003569 0.0088750246 -0.0064933266 0.015019373 -410.50332 0 Loop time of 0.231808 on 1 procs for 225 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.503312534 -410.503324697 -410.503324697 Force two-norm initial, final = 0.0835677 2.81248e-05 Force max component initial, final = 0.053456 1.28399e-05 Final line search alpha, max atom move = 1 1.28399e-05 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20444 | 0.20444 | 0.20444 | 0.0 | 88.19 Neigh | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.35 Comm | 0.0062993 | 0.0062993 | 0.0062993 | 0.0 | 2.72 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.10 Other | | 0.01998 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19727 ave 19727 max 19727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19727 Ave neighs/atom = 170.06 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 : 58274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58274 -410.49928 -410.49928 14.592295 -62.050154 61.018348 44.808692 -410.49928 0 58300 -410.49929 -410.49929 -1.3642693 -0.68765425 0.6595419 -4.0646957 -410.49929 0 58400 -410.49929 -410.49929 0.35907027 0.27024905 0.4763025 0.33065925 -410.49929 0 58500 -410.49929 -410.49929 -0.00118874 -0.0017946014 0.00075556624 -0.0025271847 -410.49929 0 58600 -410.49929 -410.49929 0.00021113037 0.00024901814 0.0001881864 0.00019618657 -410.49929 0 58700 -410.49929 -410.49929 1.4374289e-09 -2.3077522e-09 -7.3338424e-10 7.3534232e-09 -410.49929 0 58709 -410.49929 -410.49929 1.9510748e-08 -5.5467266e-08 3.4771842e-08 7.9227668e-08 -410.49929 0 Loop time of 0.478836 on 1 procs for 435 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.49927791 -410.499291835 -410.499291835 Force two-norm initial, final = 0.0847409 8.83904e-11 Force max component initial, final = 0.0530473 6.77316e-11 Final line search alpha, max atom move = 1 6.77316e-11 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42031 | 0.42031 | 0.42031 | 0.0 | 87.78 Neigh | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.18 Comm | 0.013259 | 0.013259 | 0.013259 | 0.0 | 2.77 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.10 Other | | 0.04386 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19735 ave 19735 max 19735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19735 Ave neighs/atom = 170.129 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 : 58709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58709 -410.49492 -410.49492 15.837415 -61.457356 60.475984 48.493616 -410.49492 0 58800 -410.49493 -410.49493 1.2460597 1.5375868 0.85680405 1.3437882 -410.49493 0 58900 -410.49493 -410.49493 -0.031254006 -0.046415246 -0.029657475 -0.017689297 -410.49493 0 59000 -410.49493 -410.49493 0.0051341042 0.0044052236 0.0075891957 0.0034078934 -410.49493 0 59100 -410.49493 -410.49493 5.479207e-06 9.8437956e-06 1.4372162e-05 -7.7783362e-06 -410.49493 0 59200 -410.49493 -410.49493 -4.2644369e-08 -4.5129271e-08 -6.4210618e-08 -1.8593219e-08 -410.49493 0 59231 -410.49493 -410.49493 -7.0555624e-09 1.4566778e-08 1.9555073e-09 -3.7688973e-08 -410.49493 0 Loop time of 0.548749 on 1 procs for 522 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.494915022 -410.494930732 -410.494930732 Force two-norm initial, final = 0.0857911 4.39989e-11 Force max component initial, final = 0.0525411 3.22206e-11 Final line search alpha, max atom move = 1 3.22206e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48414 | 0.48414 | 0.48414 | 0.0 | 88.23 Neigh | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.15 Comm | 0.01477 | 0.01477 | 0.01477 | 0.0 | 2.69 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.10 Other | | 0.04838 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19727 ave 19727 max 19727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19727 Ave neighs/atom = 170.06 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 : 59231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59231 -410.49026 -410.49026 16.991336 -60.724005 59.83948 51.858532 -410.49026 0 59300 -410.49027 -410.49027 0.58669204 0.73414985 0.49988736 0.52603892 -410.49027 0 59400 -410.49027 -410.49027 -0.13955997 -0.094303498 -0.14796707 -0.17640934 -410.49027 0 59500 -410.49027 -410.49027 0.0035191449 0.0020935929 0.0035757527 0.0048880892 -410.49027 0 Loop time of 0.260258 on 1 procs for 269 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.490256078 -410.490273499 -410.490273499 Force two-norm initial, final = 0.0866839 5.652e-06 Force max component initial, final = 0.0519148 4.17892e-06 Final line search alpha, max atom move = 1 4.17892e-06 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22933 | 0.22933 | 0.22933 | 0.0 | 88.12 Neigh | 0.001663 | 0.001663 | 0.001663 | 0.0 | 0.64 Comm | 0.0071788 | 0.0071788 | 0.0071788 | 0.0 | 2.76 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.01 Modify | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.10 Other | | 0.0218 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 59500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59500 -410.48533 -410.48533 18.051813 -59.859008 59.12173 54.892716 -410.48533 0 59600 -410.48535 -410.48535 0.0027985296 0.091680271 -0.26560657 0.18232189 -410.48535 0 59666 -410.48535 -410.48535 0.0005469522 0.0017463664 9.7939149e-05 -0.00020344891 -410.48535 0 Loop time of 0.198509 on 1 procs for 166 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.485333005 -410.485352042 -410.485352042 Force two-norm initial, final = 0.0874046 3.57648e-06 Force max component initial, final = 0.051176 1.49314e-06 Final line search alpha, max atom move = 1 1.49314e-06 Iterations, force evaluations = 166 332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17062 | 0.17062 | 0.17062 | 0.0 | 85.95 Neigh | 0.004447 | 0.004447 | 0.004447 | 0.0 | 2.24 Comm | 0.0056553 | 0.0056553 | 0.0056553 | 0.0 | 2.85 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.10 Other | | 0.01757 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59666 -410.48018 -410.48018 19.012431 -58.868907 58.316903 57.589297 -410.48018 0 59700 -410.4802 -410.4802 -1.416907 -8.6846974 1.7350095 2.6989668 -410.4802 0 59800 -410.4802 -410.4802 -0.041456365 -0.060574448 0.065153161 -0.12894781 -410.4802 0 59801 -410.4802 -410.4802 0.23067271 0.26317957 0.34937545 0.079463093 -410.4802 0 Loop time of 0.134064 on 1 procs for 135 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.480177393 -410.480197923 -410.480197923 Force two-norm initial, final = 0.0879311 0.000383405 Force max component initial, final = 0.0503302 0.000298693 Final line search alpha, max atom move = 1 0.000298693 Iterations, force evaluations = 135 270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11657 | 0.11657 | 0.11657 | 0.0 | 86.95 Neigh | 0.0025342 | 0.0025342 | 0.0025342 | 0.0 | 1.89 Comm | 0.0037513 | 0.0037513 | 0.0037513 | 0.0 | 2.80 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.04 Modify | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.09 Other | | 0.01103 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 59801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59801 -410.47482 -410.47482 20.109798 -57.493653 57.785178 60.037867 -410.47482 0 59900 -410.47484 -410.47484 0.48544343 0.15481114 0.52638871 0.77513043 -410.47484 0 60000 -410.47484 -410.47484 0.070055062 0.27655387 0.30249323 -0.36888192 -410.47484 0 60100 -410.47484 -410.47484 -0.061259279 -0.16226547 -0.13122332 0.10971095 -410.47484 0 60200 -410.47484 -410.47484 0.029029701 0.029305876 0.031773656 0.02600957 -410.47484 0 60300 -410.47484 -410.47484 4.3325199e-07 -1.5918055e-05 9.1641582e-06 8.0536526e-06 -410.47484 0 60400 -410.47484 -410.47484 -7.7732696e-08 -1.1777908e-07 -3.9506822e-08 -7.5912183e-08 -410.47484 0 60462 -410.47484 -410.47484 -7.9258072e-10 8.4913739e-10 -2.3920342e-09 -8.3484538e-10 -410.47484 0 Loop time of 0.702668 on 1 procs for 661 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.47482044 -410.474842221 -410.474842221 Force two-norm initial, final = 0.088333 4.50346e-12 Force max component initial, final = 0.0513304 2.04507e-12 Final line search alpha, max atom move = 1 2.04507e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6172 | 0.6172 | 0.6172 | 0.0 | 87.84 Neigh | 0.0038462 | 0.0038462 | 0.0038462 | 0.0 | 0.55 Comm | 0.019062 | 0.019062 | 0.019062 | 0.0 | 2.71 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.10 Other | | 0.06175 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 60462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60462 -410.46929 -410.46929 20.658724 -56.513909 56.483625 62.006457 -410.46929 0 60500 -410.46931 -410.46931 2.1534899 -6.1480932 6.4752476 6.1333152 -410.46931 0 60600 -410.46932 -410.46932 0.16677592 0.4509602 0.28240727 -0.23303972 -410.46932 0 60700 -410.46932 -410.46932 0.034080462 0.0062599991 0.086908493 0.0090728942 -410.46932 0 60800 -410.46932 -410.46932 0.00012810085 -2.0116236e-05 -0.00036561347 0.00077003226 -410.46932 0 60856 -410.46932 -410.46932 2.46173e-06 9.5852327e-06 8.9925122e-06 -1.1192555e-05 -410.46932 0 Loop time of 0.410489 on 1 procs for 394 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 = -410.469292344 -410.469315407 -410.469315407 Force two-norm initial, final = 0.0883742 2.9939e-08 Force max component initial, final = 0.0530143 9.56926e-09 Final line search alpha, max atom move = 1 9.56926e-09 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36092 | 0.36092 | 0.36092 | 0.0 | 87.92 Neigh | 0.002533 | 0.002533 | 0.002533 | 0.0 | 0.62 Comm | 0.011171 | 0.011171 | 0.011171 | 0.0 | 2.72 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.10 Other | | 0.03539 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 60856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60856 -410.46362 -410.46362 21.376427 -55.082041 55.464839 63.746483 -410.46362 0 60900 -410.46365 -410.46365 -2.1567349 0.34438425 -4.479343 -2.3352459 -410.46365 0 61000 -410.46365 -410.46365 -0.4032865 -0.5440985 -0.18174374 -0.48401725 -410.46365 0 61100 -410.46365 -410.46365 -0.070444615 -0.079964809 -0.15213141 0.020762378 -410.46365 0 61200 -410.46365 -410.46365 -0.017407302 0.0078457679 -0.0098060706 -0.050261604 -410.46365 0 61213 -410.46365 -410.46365 0.0005240205 -0.021982783 0.024575013 -0.0010201681 -410.46365 0 Loop time of 0.3744 on 1 procs for 357 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.463623091 -410.463647158 -410.463647158 Force two-norm initial, final = 0.0882504 3.09442e-05 Force max component initial, final = 0.0545029 2.10112e-05 Final line search alpha, max atom move = 1 2.10112e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32457 | 0.32457 | 0.32457 | 0.0 | 86.69 Neigh | 0.007087 | 0.007087 | 0.007087 | 0.0 | 1.89 Comm | 0.010411 | 0.010411 | 0.010411 | 0.0 | 2.78 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.09 Other | | 0.03193 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 61213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61213 -410.45784 -410.45784 22.040439 -53.471194 54.409865 65.182647 -410.45784 0 61300 -410.45787 -410.45787 -2.0501046 -4.105993 1.0562471 -3.1005681 -410.45787 0 61400 -410.45787 -410.45787 -0.21875039 -0.53502075 0.077292545 -0.19852295 -410.45787 0 61500 -410.45787 -410.45787 -0.060502681 -0.15539908 0.0042443341 -0.030353295 -410.45787 0 61600 -410.45787 -410.45787 -7.7646659e-05 -0.00036618494 0.00045713301 -0.00032388805 -410.45787 0 61700 -410.45787 -410.45787 1.5853573e-07 7.1213882e-07 1.0552477e-06 -1.2917793e-06 -410.45787 0 61800 -410.45787 -410.45787 4.5256559e-09 2.7530662e-09 1.6717283e-08 -5.8933811e-09 -410.45787 0 61846 -410.45787 -410.45787 -1.0309817e-09 -1.8763332e-08 -1.3864932e-08 2.9535319e-08 -410.45787 0 Loop time of 0.643477 on 1 procs for 633 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.457841262 -410.457866143 -410.457866143 Force two-norm initial, final = 0.0879014 3.98608e-11 Force max component initial, final = 0.0557317 2.52525e-11 Final line search alpha, max atom move = 1 2.52525e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56539 | 0.56539 | 0.56539 | 0.0 | 87.86 Neigh | 0.0051298 | 0.0051298 | 0.0051298 | 0.0 | 0.80 Comm | 0.017474 | 0.017474 | 0.017474 | 0.0 | 2.72 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.09 Other | | 0.05477 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 61846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61846 -410.45197 -410.45197 22.647506 -51.626163 53.247928 66.320754 -410.45197 0 61900 -410.452 -410.452 -2.3665441 -1.6964088 -3.2612751 -2.1419484 -410.452 0 62000 -410.452 -410.452 -0.31490493 -1.2983452 0.39820307 -0.044572691 -410.452 0 62100 -410.452 -410.452 -0.18675292 0.16618409 -0.063764256 -0.6626786 -410.452 0 62200 -410.452 -410.452 -0.0303007 -0.012884183 -0.042627342 -0.035390576 -410.452 0 62271 -410.452 -410.452 0.0005274729 0.0066928142 -0.0040358773 -0.0010745183 -410.452 0 Loop time of 0.440642 on 1 procs for 425 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.451974432 -410.451999945 -410.451999945 Force two-norm initial, final = 0.0872664 7.27488e-06 Force max component initial, final = 0.0567058 5.72288e-06 Final line search alpha, max atom move = 1 5.72288e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38374 | 0.38374 | 0.38374 | 0.0 | 87.09 Neigh | 0.0061147 | 0.0061147 | 0.0061147 | 0.0 | 1.39 Comm | 0.012174 | 0.012174 | 0.012174 | 0.0 | 2.76 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.10 Other | | 0.03811 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 62271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62271 -410.44605 -410.44605 23.218213 -49.572997 52.056022 67.171615 -410.44605 0 62300 -410.44607 -410.44607 -0.25714646 -0.17036788 -0.6131531 0.012081595 -410.44607 0 62400 -410.44607 -410.44607 -0.032219245 -0.052852459 -0.0034521859 -0.040353092 -410.44607 0 62428 -410.44607 -410.44607 -0.0013711994 2.565333e-05 -0.0011867589 -0.0029524927 -410.44607 0 Loop time of 0.162807 on 1 procs for 157 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.446049014 -410.446074968 -410.446074968 Force two-norm initial, final = 0.0863984 4.75256e-06 Force max component initial, final = 0.0574343 2.52445e-06 Final line search alpha, max atom move = 1 2.52445e-06 Iterations, force evaluations = 157 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13994 | 0.13994 | 0.13994 | 0.0 | 85.96 Neigh | 0.00455 | 0.00455 | 0.00455 | 0.0 | 2.79 Comm | 0.0046322 | 0.0046322 | 0.0046322 | 0.0 | 2.85 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.03 Modify | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.09 Other | | 0.01349 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62428 -410.44009 -410.44009 23.763554 -47.28134 50.826331 67.74567 -410.44009 0 62500 -410.44012 -410.44012 -0.87301842 -0.7414649 -1.5444485 -0.33314184 -410.44012 0 62600 -410.44012 -410.44012 -0.34779587 -0.35185421 -0.080134716 -0.61139869 -410.44012 0 62700 -410.44012 -410.44012 -0.16535325 -0.24837304 -0.15987489 -0.08781183 -410.44012 0 62800 -410.44012 -410.44012 -0.00936917 -0.0155067 -0.0048893025 -0.0077115079 -410.44012 0 62900 -410.44012 -410.44012 0.0021846603 0.0035702606 0.001287457 0.0016962634 -410.44012 0 63000 -410.44012 -410.44012 -5.3294415e-07 -8.9679692e-07 -2.4699621e-06 1.7679266e-06 -410.44012 0 63100 -410.44012 -410.44012 -7.2863185e-09 -5.058271e-09 -4.4297484e-09 -1.2370936e-08 -410.44012 0 63112 -410.44012 -410.44012 6.9775484e-09 5.8827788e-09 7.0387923e-09 8.0110741e-09 -410.44012 0 Loop time of 0.698045 on 1 procs for 684 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 = -410.440090069 -410.440116267 -410.440116267 Force two-norm initial, final = 0.0852851 1.13848e-11 Force max component initial, final = 0.0579262 6.8498e-12 Final line search alpha, max atom move = 1 6.8498e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61435 | 0.61435 | 0.61435 | 0.0 | 88.01 Neigh | 0.0038621 | 0.0038621 | 0.0038621 | 0.0 | 0.55 Comm | 0.018995 | 0.018995 | 0.018995 | 0.0 | 2.72 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.10 Other | | 0.06 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63112 -410.43412 -410.43412 24.286135 -44.748554 49.553346 68.053614 -410.43412 0 63200 -410.43415 -410.43415 -0.021417651 -0.052704084 0.76519063 -0.7767395 -410.43415 0 63300 -410.43415 -410.43415 -0.00084214446 -0.00076034152 -0.00070713414 -0.0010589577 -410.43415 0 63400 -410.43415 -410.43415 -1.4337237e-06 -1.1668772e-05 7.1582743e-06 2.0932639e-07 -410.43415 0 63500 -410.43415 -410.43415 1.4452798e-08 6.9607792e-09 2.029897e-08 1.6098644e-08 -410.43415 0 63521 -410.43415 -410.43415 -6.3843984e-09 -1.2595204e-09 -9.2761051e-09 -8.6175697e-09 -410.43415 0 Loop time of 0.42307 on 1 procs for 409 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.434121229 -410.434147489 -410.434147489 Force two-norm initial, final = 0.0839319 1.54962e-11 Force max component initial, final = 0.0581906 7.93168e-12 Final line search alpha, max atom move = 1 7.93168e-12 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37104 | 0.37104 | 0.37104 | 0.0 | 87.70 Neigh | 0.0035551 | 0.0035551 | 0.0035551 | 0.0 | 0.84 Comm | 0.011507 | 0.011507 | 0.011507 | 0.0 | 2.72 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.10 Other | | 0.03647 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 63521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63521 -410.42816 -410.42816 24.77974 -41.999996 48.241247 68.097969 -410.42816 0 63600 -410.42819 -410.42819 -1.0296239 -2.2808 -0.44990627 -0.35816535 -410.42819 0 63700 -410.42819 -410.42819 -0.25585572 -0.066786066 -0.07456367 -0.62621743 -410.42819 0 63792 -410.42819 -410.42819 -0.056081134 -0.071615897 0.054957386 -0.15158489 -410.42819 0 Loop time of 0.29077 on 1 procs for 271 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 = -410.42816473 -410.428190879 -410.428190879 Force two-norm initial, final = 0.0823554 0.000153002 Force max component initial, final = 0.0582297 0.000129616 Final line search alpha, max atom move = 1 0.000129616 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25151 | 0.25151 | 0.25151 | 0.0 | 86.50 Neigh | 0.0056009 | 0.0056009 | 0.0056009 | 0.0 | 1.93 Comm | 0.0081096 | 0.0081096 | 0.0081096 | 0.0 | 2.79 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.01 Modify | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.10 Other | | 0.02523 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 63792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63792 -410.42224 -410.42224 25.189515 -39.124846 46.949058 67.744333 -410.42224 0 63800 -410.42226 -410.42226 12.509527 20.808819 3.6693369 13.050426 -410.42226 0 63900 -410.42227 -410.42227 -0.06971157 -0.080568197 -0.046533963 -0.082032551 -410.42227 0 63992 -410.42227 -410.42227 -7.2904253e-05 -0.00039958235 0.00077291671 -0.00059204712 -410.42227 0 Loop time of 0.201393 on 1 procs for 200 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.422241467 -410.422267284 -410.422267284 Force two-norm initial, final = 0.0805335 1.26853e-06 Force max component initial, final = 0.0579284 6.60923e-07 Final line search alpha, max atom move = 1 6.60923e-07 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17552 | 0.17552 | 0.17552 | 0.0 | 87.15 Neigh | 0.0029399 | 0.0029399 | 0.0029399 | 0.0 | 1.46 Comm | 0.0056396 | 0.0056396 | 0.0056396 | 0.0 | 2.80 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.10 Other | | 0.01705 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 63992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63992 -410.41637 -410.41637 25.681108 -35.932725 45.517297 67.458752 -410.41637 0 64000 -410.41639 -410.41639 13.413865 21.816914 4.4406506 13.984031 -410.41639 0 64100 -410.4164 -410.4164 0.2675145 0.72357305 -0.28004556 0.35901602 -410.4164 0 64200 -410.4164 -410.4164 0.38391474 0.092732326 0.73977569 0.31923619 -410.4164 0 64300 -410.4164 -410.4164 0.017860218 0.019191454 0.0028835537 0.031505647 -410.4164 0 64400 -410.4164 -410.4164 -0.0010686822 -0.00098365273 -0.0011986088 -0.0010237849 -410.4164 0 64500 -410.4164 -410.4164 6.1907749e-07 -4.0619331e-08 1.2750431e-06 6.228087e-07 -410.4164 0 64548 -410.4164 -410.4164 4.9240983e-09 3.6223459e-09 1.4247186e-10 1.1007477e-08 -410.4164 0 Loop time of 0.594007 on 1 procs for 556 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.416370743 -410.416396183 -410.416396183 Force two-norm initial, final = 0.0786263 3.71763e-11 Force max component initial, final = 0.0576854 9.4126e-12 Final line search alpha, max atom move = 1 9.4126e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52066 | 0.52066 | 0.52066 | 0.0 | 87.65 Neigh | 0.0048022 | 0.0048022 | 0.0048022 | 0.0 | 0.81 Comm | 0.016213 | 0.016213 | 0.016213 | 0.0 | 2.73 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.09 Other | | 0.05164 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 64548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64548 -410.41057 -410.41057 26.079004 -32.663668 44.109335 66.791343 -410.41057 0 64600 -410.4106 -410.4106 0.38526532 0.4850962 0.94637585 -0.27567608 -410.4106 0 64700 -410.4106 -410.4106 -0.040667082 -0.065252181 -0.045598188 -0.011150877 -410.4106 0 64800 -410.4106 -410.4106 -2.3300997e-05 3.8606616e-05 6.3662524e-06 -0.00011487586 -410.4106 0 64812 -410.4106 -410.4106 -1.312394e-05 7.6624062e-06 -1.0891686e-05 -3.6142539e-05 -410.4106 0 Loop time of 0.294342 on 1 procs for 264 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.410570873 -410.410595739 -410.410595739 Force two-norm initial, final = 0.0765148 1.17487e-07 Force max component initial, final = 0.0571158 3.09065e-08 Final line search alpha, max atom move = 1 3.09065e-08 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25366 | 0.25366 | 0.25366 | 0.0 | 86.18 Neigh | 0.0064178 | 0.0064178 | 0.0064178 | 0.0 | 2.18 Comm | 0.0082407 | 0.0082407 | 0.0082407 | 0.0 | 2.80 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.10 Other | | 0.02568 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64812 -410.40486 -410.40486 26.433164 -29.276566 42.674823 65.901233 -410.40486 0 64900 -410.40488 -410.40488 -2.8135401 -3.0011837 -4.7565877 -0.68284894 -410.40488 0 65000 -410.40488 -410.40488 -0.051440078 -0.015306553 -0.075417275 -0.063596407 -410.40488 0 65100 -410.40488 -410.40488 -0.0082233669 -0.010786785 -0.0003470956 -0.013536221 -410.40488 0 65200 -410.40488 -410.40488 -0.0015742034 -0.001118285 -0.0010361096 -0.0025682157 -410.40488 0 65300 -410.40488 -410.40488 -1.5308146e-06 1.725941e-06 -3.6416769e-06 -2.6767079e-06 -410.40488 0 65362 -410.40488 -410.40488 -1.2160351e-09 1.4518381e-08 -9.7546544e-09 -8.4118323e-09 -410.40488 0 Loop time of 0.565248 on 1 procs for 550 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.404858709 -410.40488287 -410.40488287 Force two-norm initial, final = 0.0742676 1.93279e-11 Force max component initial, final = 0.0563558 1.24161e-11 Final line search alpha, max atom move = 1 1.24161e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49687 | 0.49687 | 0.49687 | 0.0 | 87.90 Neigh | 0.004112 | 0.004112 | 0.004112 | 0.0 | 0.73 Comm | 0.015265 | 0.015265 | 0.015265 | 0.0 | 2.70 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.10 Other | | 0.04835 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 65362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65362 -410.39925 -410.39925 26.736954 -25.802124 41.215169 64.797815 -410.39925 0 65400 -410.39927 -410.39927 1.9082853 3.15825 0.81033998 1.7562658 -410.39927 0 65500 -410.39927 -410.39927 0.80714374 0.52263937 1.7205267 0.1782652 -410.39927 0 65600 -410.39927 -410.39927 0.7497613 1.419848 -0.11163789 0.9410738 -410.39927 0 65700 -410.39927 -410.39927 0.22739752 0.023307195 0.31031868 0.34856668 -410.39927 0 65800 -410.39927 -410.39927 -0.00016960122 0.0013835985 -0.00083540527 -0.0010569969 -410.39927 0 65848 -410.39927 -410.39927 -7.6779434e-05 -0.00019053334 1.5892781e-05 -5.569774e-05 -410.39927 0 Loop time of 0.508261 on 1 procs for 486 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.399249991 -410.399273328 -410.399273328 Force two-norm initial, final = 0.0719074 1.74767e-07 Force max component initial, final = 0.0554133 1.62946e-07 Final line search alpha, max atom move = 1 1.62946e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44344 | 0.44344 | 0.44344 | 0.0 | 87.25 Neigh | 0.0054493 | 0.0054493 | 0.0054493 | 0.0 | 1.07 Comm | 0.013967 | 0.013967 | 0.013967 | 0.0 | 2.75 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.10 Other | | 0.04482 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 65848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65848 -410.39376 -410.39376 26.982868 -22.274257 39.732033 63.490826 -410.39376 0 65900 -410.39378 -410.39378 -0.25592468 0.54646227 -1.1491129 -0.16512344 -410.39378 0 66000 -410.39378 -410.39378 0.072929966 -0.18848232 0.23896659 0.16830563 -410.39378 0 66100 -410.39378 -410.39378 0.016324093 0.00068725004 -0.01197468 0.060259711 -410.39378 0 66200 -410.39378 -410.39378 -0.02535466 -0.035963271 -0.013041059 -0.027059649 -410.39378 0 66265 -410.39378 -410.39378 -5.5538666e-06 2.2250446e-06 2.9541778e-05 -4.8428422e-05 -410.39378 0 Loop time of 0.40909 on 1 procs for 417 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.393759397 -410.393781806 -410.393781806 Force two-norm initial, final = 0.0694572 1.65414e-07 Force max component initial, final = 0.0542968 4.47506e-08 Final line search alpha, max atom move = 1 4.47506e-08 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35963 | 0.35963 | 0.35963 | 0.0 | 87.91 Neigh | 0.0033424 | 0.0033424 | 0.0033424 | 0.0 | 0.82 Comm | 0.011273 | 0.011273 | 0.011273 | 0.0 | 2.76 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.09 Other | | 0.03438 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 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 : 66265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66265 -410.3884 -410.3884 27.162332 -18.728962 38.225897 61.990062 -410.3884 0 66300 -410.38842 -410.38842 0.15838082 5.4118969 0.97179478 -5.9085492 -410.38842 0 66400 -410.38842 -410.38842 0.30219509 0.28585095 0.42596529 0.19476903 -410.38842 0 66500 -410.38842 -410.38842 0.10854934 0.16030717 0.20648799 -0.041147143 -410.38842 0 66600 -410.38842 -410.38842 0.0075412043 -0.010104212 -0.0041290509 0.036856875 -410.38842 0 66700 -410.38842 -410.38842 0.00091451134 0.0013147187 0.0013950742 3.3741143e-05 -410.38842 0 66800 -410.38842 -410.38842 7.8610254e-07 8.0308112e-07 -1.8517778e-07 1.7404043e-06 -410.38842 0 66900 -410.38842 -410.38842 -7.6877505e-08 -2.4516816e-07 -1.5802046e-07 1.7255611e-07 -410.38842 0 66916 -410.38842 -410.38842 -1.3517291e-09 -7.3999309e-10 -5.6646124e-10 -2.7487329e-09 -410.38842 0 Loop time of 0.689008 on 1 procs for 651 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.388400652 -410.388422043 -410.388422043 Force two-norm initial, final = 0.0669386 1.49597e-11 Force max component initial, final = 0.0530144 4.01179e-12 Final line search alpha, max atom move = 1 4.01179e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60455 | 0.60455 | 0.60455 | 0.0 | 87.74 Neigh | 0.0051675 | 0.0051675 | 0.0051675 | 0.0 | 0.75 Comm | 0.018948 | 0.018948 | 0.018948 | 0.0 | 2.75 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.10 Other | | 0.05953 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66916 -410.38319 -410.38319 27.271977 -15.199483 36.69915 60.316262 -410.38319 0 67000 -410.38321 -410.38321 -0.082897512 -0.29904966 -0.18378286 0.23413999 -410.38321 0 67100 -410.38321 -410.38321 -0.0056614973 -0.0088566928 0.012791648 -0.020919447 -410.38321 0 67200 -410.38321 -410.38321 0.00012520662 0.0010144648 -0.0026862895 0.0020474445 -410.38321 0 67300 -410.38321 -410.38321 5.0048622e-07 4.552968e-06 4.6856721e-06 -7.7371814e-06 -410.38321 0 67303 -410.38321 -410.38321 -5.7547445e-05 -6.2448566e-05 -5.2289089e-05 -5.7904678e-05 -410.38321 0 Loop time of 0.399848 on 1 procs for 387 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.38318664 -410.383206937 -410.383206937 Force two-norm initial, final = 0.0643791 8.96667e-08 Force max component initial, final = 0.0515841 5.34097e-08 Final line search alpha, max atom move = 1 5.34097e-08 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34982 | 0.34982 | 0.34982 | 0.0 | 87.49 Neigh | 0.0043256 | 0.0043256 | 0.0043256 | 0.0 | 1.08 Comm | 0.010908 | 0.010908 | 0.010908 | 0.0 | 2.73 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.09 Other | | 0.03433 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 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 : 67303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67303 -410.37813 -410.37813 27.30281 -11.72579 35.151756 58.482464 -410.37813 0 67400 -410.37815 -410.37815 -2.1918098 -2.8940437 0.78500897 -4.4663946 -410.37815 0 67500 -410.37815 -410.37815 -0.68122582 -0.19391784 -0.34519902 -1.5045606 -410.37815 0 67600 -410.37815 -410.37815 -0.17835701 0.049984315 -0.24317131 -0.34188402 -410.37815 0 67700 -410.37815 -410.37815 0.0013551124 -0.0097134397 -0.011311952 0.025090729 -410.37815 0 67800 -410.37815 -410.37815 1.1425991e-05 2.4577445e-05 1.0308236e-05 -6.0770831e-07 -410.37815 0 67900 -410.37815 -410.37815 -5.9654251e-08 -3.0276531e-08 -7.5687693e-08 -7.2998529e-08 -410.37815 0 67938 -410.37815 -410.37815 -7.9021407e-09 -3.0856834e-09 -1.2500283e-08 -8.1204554e-09 -410.37815 0 Loop time of 0.674993 on 1 procs for 635 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.378129517 -410.37814866 -410.37814866 Force two-norm initial, final = 0.0617992 1.82546e-11 Force max component initial, final = 0.0500168 1.06909e-11 Final line search alpha, max atom move = 1 1.06909e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59297 | 0.59297 | 0.59297 | 0.0 | 87.85 Neigh | 0.0034518 | 0.0034518 | 0.0034518 | 0.0 | 0.51 Comm | 0.018432 | 0.018432 | 0.018432 | 0.0 | 2.73 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.10 Other | | 0.05936 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19730 ave 19730 max 19730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19730 Ave neighs/atom = 170.086 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67938 -410.37324 -410.37324 27.242606 -8.3528153 33.584202 56.496431 -410.37324 0 68000 -410.37326 -410.37326 0.5116877 1.8679037 0.61696731 -0.94980786 -410.37326 0 68100 -410.37326 -410.37326 0.0084930098 -0.027929557 -0.19303295 0.24644153 -410.37326 0 68200 -410.37326 -410.37326 0.08014576 0.057259161 0.08767828 0.095499839 -410.37326 0 68300 -410.37326 -410.37326 1.5013764e-07 6.4550008e-06 1.4920098e-06 -7.4965977e-06 -410.37326 0 68400 -410.37326 -410.37326 -2.9070842e-09 -4.6828343e-09 9.4006194e-10 -4.9784803e-09 -410.37326 0 68408 -410.37326 -410.37326 -2.3455832e-09 2.1523557e-09 -1.9137036e-09 -7.2754016e-09 -410.37326 0 Loop time of 0.488398 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 = -410.373240846 -410.373258784 -410.373258784 Force two-norm initial, final = 0.0592125 8.13735e-12 Force max component initial, final = 0.0483193 6.22236e-12 Final line search alpha, max atom move = 1 6.22236e-12 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42983 | 0.42983 | 0.42983 | 0.0 | 88.01 Neigh | 0.0024691 | 0.0024691 | 0.0024691 | 0.0 | 0.51 Comm | 0.013405 | 0.013405 | 0.013405 | 0.0 | 2.74 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.09 Other | | 0.04214 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19746 ave 19746 max 19746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19746 Ave neighs/atom = 170.224 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68408 -410.36853 -410.36853 27.077653 -5.1273114 31.994809 54.365462 -410.36853 0 68500 -410.36855 -410.36855 1.9846475 3.7794032 0.6319543 1.542585 -410.36855 0 68600 -410.36855 -410.36855 1.1713306 2.7513255 0.66641004 0.096256361 -410.36855 0 68700 -410.36855 -410.36855 0.2827409 0.057011614 0.3445841 0.44662698 -410.36855 0 68800 -410.36855 -410.36855 -0.0028307523 -0.019225871 -0.022511952 0.033245566 -410.36855 0 68900 -410.36855 -410.36855 -0.00013658606 0.00029048565 -0.00072662032 2.6376481e-05 -410.36855 0 69000 -410.36855 -410.36855 -4.0496027e-06 -3.9346706e-06 -3.8090888e-06 -4.4050487e-06 -410.36855 0 69100 -410.36855 -410.36855 -2.5524414e-08 -5.9226863e-08 -2.5654752e-08 8.3083721e-09 -410.36855 0 69104 -410.36855 -410.36855 -3.2619823e-09 -1.5769578e-08 -2.7656579e-09 8.7492886e-09 -410.36855 0 Loop time of 0.705302 on 1 procs for 696 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 = -410.368531726 -410.368548421 -410.368548421 Force two-norm initial, final = 0.056627 1.74728e-11 Force max component initial, final = 0.0464977 1.34878e-11 Final line search alpha, max atom move = 1 1.34878e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62183 | 0.62183 | 0.62183 | 0.0 | 88.17 Neigh | 0.0033081 | 0.0033081 | 0.0033081 | 0.0 | 0.47 Comm | 0.019025 | 0.019025 | 0.019025 | 0.0 | 2.70 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.10 Other | | 0.06031 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19746 ave 19746 max 19746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19746 Ave neighs/atom = 170.224 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69104 -410.36401 -410.36401 26.79393 -2.0966209 30.382938 52.095472 -410.36401 0 69200 -410.36403 -410.36403 -0.058042922 -0.027713813 -0.032238599 -0.11417635 -410.36403 0 69300 -410.36403 -410.36403 -0.018226889 -0.017445588 -0.012184455 -0.025050624 -410.36403 0 69381 -410.36403 -410.36403 0.044345964 0.029936725 0.072057464 0.031043703 -410.36403 0 Loop time of 0.293183 on 1 procs for 277 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.364012923 -410.364028346 -410.364028346 Force two-norm initial, final = 0.0540442 7.70374e-05 Force max component initial, final = 0.0445572 6.16315e-05 Final line search alpha, max atom move = 1 6.16315e-05 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25678 | 0.25678 | 0.25678 | 0.0 | 87.58 Neigh | 0.00245 | 0.00245 | 0.00245 | 0.0 | 0.84 Comm | 0.0080631 | 0.0080631 | 0.0080631 | 0.0 | 2.75 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.01 Modify | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.10 Other | | 0.02557 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19738 ave 19738 max 19738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19738 Ave neighs/atom = 170.155 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69381 -410.35969 -410.35969 26.421094 0.72221191 28.819172 49.721899 -410.35969 0 69400 -410.35971 -410.35971 0.97063896 0.64569081 0.59798775 1.6682383 -410.35971 0 69500 -410.35971 -410.35971 0.007781003 -0.070960467 -0.047372717 0.14167619 -410.35971 0 69600 -410.35971 -410.35971 0.002733647 0.0019064542 -0.00066255768 0.0069570444 -410.35971 0 69700 -410.35971 -410.35971 6.6923606e-05 6.7155695e-05 6.7596129e-05 6.6018993e-05 -410.35971 0 69800 -410.35971 -410.35971 -7.0343583e-08 -1.5369004e-07 -1.2406068e-07 6.6719975e-08 -410.35971 0 69853 -410.35971 -410.35971 -3.1966526e-10 5.0733921e-09 -5.524699e-10 -5.479918e-09 -410.35971 0 Loop time of 0.467779 on 1 procs for 472 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 = -410.359694991 -410.359709115 -410.359709115 Force two-norm initial, final = 0.0515092 9.01681e-12 Force max component initial, final = 0.0425279 4.68706e-12 Final line search alpha, max atom move = 1 4.68706e-12 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4119 | 0.4119 | 0.4119 | 0.0 | 88.05 Neigh | 0.0031278 | 0.0031278 | 0.0031278 | 0.0 | 0.67 Comm | 0.012684 | 0.012684 | 0.012684 | 0.0 | 2.71 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.09 Other | | 0.03956 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19738 ave 19738 max 19738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19738 Ave neighs/atom = 170.155 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69853 -410.35559 -410.35559 25.81141 3.1941302 27.085605 47.154495 -410.35559 0 69900 -410.3556 -410.3556 0.073871496 0.31039896 -0.340422 0.25163753 -410.3556 0 70000 -410.3556 -410.3556 0.021947725 0.054339597 0.0009497347 0.010553842 -410.3556 0 70100 -410.3556 -410.3556 0.00057445177 -0.0017200014 0.0061532581 -0.0027099014 -410.3556 0 70125 -410.3556 -410.3556 -0.0023157378 -0.012175851 0.0054209048 -0.00019226707 -410.3556 0 Loop time of 0.274578 on 1 procs for 272 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355588331 -410.355601162 -410.355601162 Force two-norm initial, final = 0.0488547 1.15488e-05 Force max component initial, final = 0.0403328 1.04146e-05 Final line search alpha, max atom move = 1 1.04146e-05 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24097 | 0.24097 | 0.24097 | 0.0 | 87.76 Neigh | 0.0024748 | 0.0024748 | 0.0024748 | 0.0 | 0.90 Comm | 0.0076101 | 0.0076101 | 0.0076101 | 0.0 | 2.77 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.09 Other | | 0.02322 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19738 ave 19738 max 19738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19738 Ave neighs/atom = 170.155 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70125 -410.3517 -410.3517 25.082365 5.3558532 25.402135 44.489106 -410.3517 0 70200 -410.35171 -410.35171 0.036426421 0.011725466 0.053858074 0.043695721 -410.35171 0 70300 -410.35171 -410.35171 -0.0012419809 -0.030149947 0.010230884 0.01619312 -410.35171 0 70400 -410.35171 -410.35171 -1.3414671e-05 -3.3976659e-05 -3.2091258e-05 2.5823905e-05 -410.35171 0 70500 -410.35171 -410.35171 -2.8606663e-07 -7.444053e-06 -2.9072341e-06 9.4930872e-06 -410.35171 0 70597 -410.35171 -410.35171 3.0244017e-08 9.3365597e-09 3.4738574e-08 4.6656917e-08 -410.35171 0 Loop time of 0.493401 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 = -410.351703349 -410.351714878 -410.351714878 Force two-norm initial, final = 0.0462164 5.14669e-11 Force max component initial, final = 0.0380537 3.9908e-11 Final line search alpha, max atom move = 1 3.9908e-11 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43522 | 0.43522 | 0.43522 | 0.0 | 88.21 Neigh | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.16 Comm | 0.013437 | 0.013437 | 0.013437 | 0.0 | 2.72 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.10 Other | | 0.04339 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19738 ave 19738 max 19738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19738 Ave neighs/atom = 170.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70597 -410.34805 -410.34805 24.191614 7.1863041 23.679271 41.709266 -410.34805 0 70600 -410.34805 -410.34805 43.824931 49.028954 8.7537322 73.692106 -410.34805 0 70700 -410.34806 -410.34806 -0.83303507 -0.57107446 -0.26955908 -1.6584717 -410.34806 0 70800 -410.34806 -410.34806 -0.14183093 -0.00018781792 -0.13892247 -0.28638251 -410.34806 0 70900 -410.34806 -410.34806 -0.043555664 -0.088393574 0.027276907 -0.069550325 -410.34806 0 71000 -410.34806 -410.34806 5.1280164e-06 0.00083882974 -0.00077480135 -4.8644337e-05 -410.34806 0 71100 -410.34806 -410.34806 -5.330997e-09 -2.2054462e-09 -1.1272215e-08 -2.5153303e-09 -410.34806 0 71105 -410.34806 -410.34806 5.3532597e-08 3.9449632e-08 5.7070723e-08 6.4077437e-08 -410.34806 0 Loop time of 0.511666 on 1 procs for 508 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.348050423 -410.348060662 -410.348060662 Force two-norm initial, final = 0.0435257 8.10028e-11 Force max component initial, final = 0.0356767 5.48098e-11 Final line search alpha, max atom move = 1 5.48098e-11 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45244 | 0.45244 | 0.45244 | 0.0 | 88.42 Neigh | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.16 Comm | 0.013927 | 0.013927 | 0.013927 | 0.0 | 2.72 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.09 Other | | 0.04386 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19738 ave 19738 max 19738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19738 Ave neighs/atom = 170.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71105 -410.34464 -410.34464 23.125417 8.6240523 21.931364 38.820833 -410.34464 0 71200 -410.34465 -410.34465 0.057747302 -0.19175056 -0.020307887 0.38530035 -410.34465 0 71300 -410.34465 -410.34465 0.00016253243 -0.00011620809 0.00031963652 0.00028416885 -410.34465 0 71400 -410.34465 -410.34465 4.3639349e-05 5.8699689e-05 -1.1147935e-07 7.2329836e-05 -410.34465 0 71500 -410.34465 -410.34465 -6.173703e-08 3.3313596e-07 4.9518157e-08 -5.678652e-07 -410.34465 0 71600 -410.34465 -410.34465 2.335106e-09 -2.6577029e-10 1.0681795e-08 -3.4107066e-09 -410.34465 0 71619 -410.34465 -410.34465 -5.9486899e-09 4.6582281e-09 -9.354793e-09 -1.3149505e-08 -410.34465 0 Loop time of 0.53719 on 1 procs for 514 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.344639988 -410.34464896 -410.34464896 Force two-norm initial, final = 0.0407633 1.45539e-11 Force max component initial, final = 0.0332066 1.12479e-11 Final line search alpha, max atom move = 1 1.12479e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47415 | 0.47415 | 0.47415 | 0.0 | 88.26 Neigh | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.17 Comm | 0.014578 | 0.014578 | 0.014578 | 0.0 | 2.71 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.10 Other | | 0.04692 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 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 : 71619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71619 -410.34148 -410.34148 21.881056 9.6628385 20.151994 35.828334 -410.34148 0 71700 -410.34149 -410.34149 -0.060510931 0.048926923 -0.042375236 -0.18808448 -410.34149 0 71800 -410.34149 -410.34149 -0.0028277071 -0.0023985336 -0.0018712855 -0.0042133023 -410.34149 0 71900 -410.34149 -410.34149 -9.3855311e-05 -0.00013138129 -0.00070433157 0.00055414693 -410.34149 0 71954 -410.34149 -410.34149 -7.6963685e-06 2.6413927e-06 -6.2071174e-06 -1.9523381e-05 -410.34149 0 Loop time of 0.345628 on 1 procs for 335 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.341482507 -410.341490248 -410.341490248 Force two-norm initial, final = 0.0379044 2.47209e-08 Force max component initial, final = 0.0306474 1.67003e-08 Final line search alpha, max atom move = 1 1.67003e-08 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30458 | 0.30458 | 0.30458 | 0.0 | 88.12 Neigh | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.25 Comm | 0.0094624 | 0.0094624 | 0.0094624 | 0.0 | 2.74 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.09 Other | | 0.03035 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 71954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71954 -410.33859 -410.33859 20.456272 10.29211 18.341387 32.73532 -410.33859 0 72000 -410.33859 -410.33859 0.47787439 -0.61559005 2.9463024 -0.89708914 -410.33859 0 72100 -410.33859 -410.33859 0.0026229456 0.019040635 -0.004573557 -0.0065982418 -410.33859 0 72196 -410.33859 -410.33859 0.0005482976 -0.0014466385 0.0059282384 -0.0028367071 -410.33859 0 Loop time of 0.241885 on 1 procs for 242 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.338588397 -410.338594953 -410.338594953 Force two-norm initial, final = 0.0349263 6.51237e-06 Force max component initial, final = 0.0280021 5.07116e-06 Final line search alpha, max atom move = 1 5.07116e-06 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2132 | 0.2132 | 0.2132 | 0.0 | 88.14 Neigh | 0.0012813 | 0.0012813 | 0.0012813 | 0.0 | 0.53 Comm | 0.0065703 | 0.0065703 | 0.0065703 | 0.0 | 2.72 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.01 Modify | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.09 Other | | 0.02058 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 72196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72196 -410.33597 -410.33597 18.851739 10.509515 16.504733 29.540969 -410.33597 0 72200 -410.33597 -410.33597 -13.522752 -10.150605 -40.585081 10.167432 -410.33597 0 72300 -410.33597 -410.33597 -0.1712284 0.17201598 -0.23816129 -0.44753989 -410.33597 0 72400 -410.33597 -410.33597 0.00020258647 0.00056120693 0.071133127 -0.071086575 -410.33597 0 72500 -410.33597 -410.33597 0.0084895151 0.027195776 0.025485072 -0.027212303 -410.33597 0 72600 -410.33597 -410.33597 6.4320229e-05 8.8319513e-05 0.00011739657 -1.2755395e-05 -410.33597 0 72700 -410.33597 -410.33597 -3.3873279e-09 -6.9325696e-08 -2.8168261e-07 3.4084632e-07 -410.33597 0 72800 -410.33597 -410.33597 -2.2716927e-09 -1.7618075e-09 -8.9718359e-10 -4.156087e-09 -410.33597 0 72807 -410.33597 -410.33597 -3.3646399e-09 3.8712183e-09 -1.5262342e-08 1.2972036e-09 -410.33597 0 Loop time of 0.634905 on 1 procs for 611 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.335967911 -410.335973343 -410.335973343 Force two-norm initial, final = 0.0318078 1.49706e-11 Force max component initial, final = 0.0252701 1.3056e-11 Final line search alpha, max atom move = 1 1.3056e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55963 | 0.55963 | 0.55963 | 0.0 | 88.14 Neigh | 0.0014291 | 0.0014291 | 0.0014291 | 0.0 | 0.23 Comm | 0.017311 | 0.017311 | 0.017311 | 0.0 | 2.73 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.09 Other | | 0.0558 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 72807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72807 -410.33363 -410.33363 17.071527 10.330073 14.62594 26.258569 -410.33363 0 72900 -410.33364 -410.33364 0.10759041 0.39859257 -0.25595891 0.18013756 -410.33364 0 73000 -410.33364 -410.33364 0.12569199 0.17753308 0.23240926 -0.032866377 -410.33364 0 73100 -410.33364 -410.33364 0.011425622 0.010727257 0.0097667783 0.013782832 -410.33364 0 73200 -410.33364 -410.33364 0.0003581552 0.00059409897 0.00065678573 -0.00017641909 -410.33364 0 73300 -410.33364 -410.33364 -3.1656232e-09 1.6425663e-08 -4.2123996e-09 -2.1710133e-08 -410.33364 0 73390 -410.33364 -410.33364 2.3079336e-09 2.2462719e-09 -7.5866945e-09 1.2264223e-08 -410.33364 0 Loop time of 0.597632 on 1 procs for 583 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.333630991 -410.333635373 -410.333635373 Force two-norm initial, final = 0.0285371 1.64957e-11 Force max component initial, final = 0.0224625 1.04913e-11 Final line search alpha, max atom move = 1 1.04913e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52754 | 0.52754 | 0.52754 | 0.0 | 88.27 Neigh | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.14 Comm | 0.016276 | 0.016276 | 0.016276 | 0.0 | 2.72 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.09 Other | | 0.05231 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 73390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73390 -410.33159 -410.33159 15.125976 9.7684447 12.723173 22.886311 -410.33159 0 73400 -410.33159 -410.33159 -0.197489 -0.41236153 -0.30053773 0.12043227 -410.33159 0 73500 -410.33159 -410.33159 0.027891816 0.004406534 0.14697864 -0.067709728 -410.33159 0 73600 -410.33159 -410.33159 0.013789633 0.014002094 -0.0061558182 0.033522622 -410.33159 0 73637 -410.33159 -410.33159 -0.023781163 -0.03992367 0.0071601308 -0.038579949 -410.33159 0 Loop time of 0.262203 on 1 procs for 247 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 = -410.331587082 -410.331590503 -410.331590503 Force two-norm initial, final = 0.0251077 6.39664e-05 Force max component initial, final = 0.019578 3.41528e-05 Final line search alpha, max atom move = 1 3.41528e-05 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23093 | 0.23093 | 0.23093 | 0.0 | 88.07 Neigh | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.32 Comm | 0.0072341 | 0.0072341 | 0.0072341 | 0.0 | 2.76 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.09 Other | | 0.02292 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 73637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73637 -410.32984 -410.32984 13.011554 8.825852 10.801321 19.40749 -410.32984 0 73700 -410.32985 -410.32985 0.041255767 0.043690052 0.048388344 0.031688906 -410.32985 0 73800 -410.32985 -410.32985 0.00024349464 0.0024439952 0.0019020592 -0.0036155705 -410.32985 0 73900 -410.32985 -410.32985 -0.00044412395 -0.00026017704 -0.00061066794 -0.00046152686 -410.32985 0 74000 -410.32985 -410.32985 9.1917895e-06 1.1263188e-05 8.263074e-07 1.5485873e-05 -410.32985 0 74060 -410.32985 -410.32985 -5.035369e-10 -6.5012069e-09 -1.2057778e-09 6.196374e-09 -410.32985 0 Loop time of 0.436094 on 1 procs for 423 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.32984495 -410.329847511 -410.329847511 Force two-norm initial, final = 0.021502 2.11365e-11 Force max component initial, final = 0.0166023 5.56153e-12 Final line search alpha, max atom move = 1 5.56153e-12 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3852 | 0.3852 | 0.3852 | 0.0 | 88.33 Neigh | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.19 Comm | 0.011793 | 0.011793 | 0.011793 | 0.0 | 2.70 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.10 Other | | 0.0378 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 74060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74060 -410.32841 -410.32841 10.816428 7.660375 8.8407713 15.948137 -410.32841 0 74100 -410.32841 -410.32841 0.39625471 -0.72049084 0.2066637 1.7025913 -410.32841 0 74200 -410.32841 -410.32841 -0.055922993 -0.033104165 -0.076819352 -0.057845462 -410.32841 0 74300 -410.32841 -410.32841 -0.00014568482 -5.8171223e-05 -0.00081585064 0.00043696739 -410.32841 0 74400 -410.32841 -410.32841 -1.3774155e-05 -0.00016192622 0.00011261948 7.9842734e-06 -410.32841 0 74491 -410.32841 -410.32841 -1.4595253e-08 -8.4863576e-09 -1.2241276e-08 -2.3058126e-08 -410.32841 0 Loop time of 0.434572 on 1 procs for 431 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.328412461 -410.328414293 -410.328414293 Force two-norm initial, final = 0.0178304 2.62784e-11 Force max component initial, final = 0.0136431 1.97255e-11 Final line search alpha, max atom move = 1 1.97255e-11 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3835 | 0.3835 | 0.3835 | 0.0 | 88.25 Neigh | 0.0012622 | 0.0012622 | 0.0012622 | 0.0 | 0.29 Comm | 0.011829 | 0.011829 | 0.011829 | 0.0 | 2.72 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.10 Other | | 0.0375 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 74491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74491 -410.3273 -410.3273 8.4893503 6.1985772 6.8674124 12.402061 -410.3273 0 74500 -410.3273 -410.3273 0.0052596821 0.1270381 -0.21854144 0.10728239 -410.3273 0 74600 -410.3273 -410.3273 0.0063674362 -0.011025774 0.04302377 -0.012895688 -410.3273 0 74648 -410.3273 -410.3273 0.0019901741 0.0007875185 0.00028655385 0.0048964499 -410.3273 0 Loop time of 0.16698 on 1 procs for 157 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 = -410.327296422 -410.32729765 -410.32729765 Force two-norm initial, final = 0.014019 8.71075e-06 Force max component initial, final = 0.0106096 4.18879e-06 Final line search alpha, max atom move = 1 4.18879e-06 Iterations, force evaluations = 157 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14486 | 0.14486 | 0.14486 | 0.0 | 86.75 Neigh | 0.0016358 | 0.0016358 | 0.0016358 | 0.0 | 0.98 Comm | 0.004607 | 0.004607 | 0.004607 | 0.0 | 2.76 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.03 Modify | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.11 Other | | 0.01564 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74648 -410.3265 -410.3265 6.0781407 4.532975 4.8780476 8.8233995 -410.3265 0 74700 -410.3265 -410.3265 0.17336926 0.17452639 0.17996017 0.16562123 -410.3265 0 74800 -410.3265 -410.3265 -0.0055447748 -0.0046855117 -0.0046659254 -0.0072828874 -410.3265 0 74818 -410.3265 -410.3265 -0.001015387 -0.0021848628 -0.001498667 0.0006373688 -410.3265 0 Loop time of 0.181157 on 1 procs for 170 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.326502312 -410.326503083 -410.326503083 Force two-norm initial, final = 0.0101441 2.83498e-06 Force max component initial, final = 0.00754822 1.86911e-06 Final line search alpha, max atom move = 1 1.86911e-06 Iterations, force evaluations = 170 340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15912 | 0.15912 | 0.15912 | 0.0 | 87.83 Neigh | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.46 Comm | 0.0050159 | 0.0050159 | 0.0050159 | 0.0 | 2.77 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.02 Modify | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.10 Other | | 0.01597 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 74818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74818 -410.32603 -410.32603 3.599479 2.714604 2.8751354 5.2086976 -410.32603 0 74900 -410.32603 -410.32603 -0.2215708 -0.17333663 -0.19263013 -0.29874565 -410.32603 0 75000 -410.32603 -410.32603 0.0011343806 0.0010304616 0.0017024736 0.00067020658 -410.32603 0 75100 -410.32603 -410.32603 -0.0003629971 -0.00038529743 -0.00053505161 -0.00016864225 -410.32603 0 75200 -410.32603 -410.32603 -3.0248005e-08 -5.3013736e-07 5.2504818e-07 -8.5654829e-08 -410.32603 0 75300 -410.32603 -410.32603 -2.4073621e-09 -5.5697108e-10 -6.2935429e-10 -6.0357609e-09 -410.32603 0 75327 -410.32603 -410.32603 4.152589e-09 2.5553445e-09 -4.5773699e-09 1.4479792e-08 -410.32603 0 Loop time of 0.506381 on 1 procs for 509 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.326034155 -410.326034617 -410.326034617 Force two-norm initial, final = 0.00628557 1.33421e-11 Force max component initial, final = 0.00445595 1.23872e-11 Final line search alpha, max atom move = 1 1.23872e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44864 | 0.44864 | 0.44864 | 0.0 | 88.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013683 | 0.013683 | 0.013683 | 0.0 | 2.70 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.11 Other | | 0.0434 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 75327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75327 -410.32589 -410.32589 1.0881485 0.81217344 0.86888638 1.5833858 -410.32589 0 75400 -410.32589 -410.32589 -0.1254723 -0.088215774 -0.089079291 -0.19912183 -410.32589 0 75500 -410.32589 -410.32589 0.012213422 0.011898433 0.0153574 0.0093844333 -410.32589 0 75600 -410.32589 -410.32589 -3.5822281e-05 -0.00035781604 0.00034614499 -9.5795793e-05 -410.32589 0 75700 -410.32589 -410.32589 -5.691691e-08 1.2003046e-06 -1.3748538e-06 3.7984607e-09 -410.32589 0 75773 -410.32589 -410.32589 -5.9227514e-09 -1.0442721e-08 -5.0337516e-09 -2.2917816e-09 -410.32589 0 Loop time of 0.455922 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 = -410.325894356 -410.325894668 -410.325894668 Force two-norm initial, final = 0.00291846 1.25618e-11 Force max component initial, final = 0.00135456 8.93359e-12 Final line search alpha, max atom move = 1 8.93359e-12 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40327 | 0.40327 | 0.40327 | 0.0 | 88.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0124 | 0.0124 | 0.0124 | 0.0 | 2.72 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.09 Other | | 0.03975 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 75773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75773 -410.32608 -410.32608 -1.4350955 -1.1208458 -1.1400876 -2.0443531 -410.32608 0 75800 -410.32608 -410.32608 0.22514959 0.55837659 0.051625013 0.065447177 -410.32608 0 75900 -410.32608 -410.32608 0.086066633 0.1627724 -0.038434071 0.13386157 -410.32608 0 76000 -410.32608 -410.32608 0.12029123 0.23676947 0.018167462 0.10593675 -410.32608 0 76100 -410.32608 -410.32608 0.022546932 0.045683006 0.0014749475 0.020482843 -410.32608 0 76200 -410.32608 -410.32608 -1.0662811e-06 -1.3653036e-06 4.1933712e-07 -2.2528769e-06 -410.32608 0 76292 -410.32608 -410.32608 -2.3770872e-08 -5.5225681e-08 9.064548e-09 -2.5151482e-08 -410.32608 0 Loop time of 0.53411 on 1 procs for 519 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.326083642 -410.326083965 -410.326083965 Force two-norm initial, final = 0.00328105 5.35524e-11 Force max component initial, final = 0.00174891 4.72447e-11 Final line search alpha, max atom move = 1 4.72447e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47194 | 0.47194 | 0.47194 | 0.0 | 88.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014628 | 0.014628 | 0.014628 | 0.0 | 2.74 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.09 Other | | 0.04695 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 76292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76292 -410.3266 -410.3266 -3.9438426 -3.0220009 -3.1454539 -5.6640729 -410.3266 0 76300 -410.3266 -410.3266 -1.386122 -1.5338526 -0.83154019 -1.7929733 -410.3266 0 76400 -410.3266 -410.3266 0.094190469 0.11581816 0.040662855 0.1260904 -410.3266 0 76500 -410.3266 -410.3266 9.9669833e-05 8.3248981e-05 -0.00020374855 0.00041950907 -410.3266 0 76594 -410.3266 -410.3266 -1.5238369e-07 -3.1792768e-06 -1.8271158e-06 4.5492415e-06 -410.3266 0 Loop time of 0.302063 on 1 procs for 302 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.326601023 -410.326601517 -410.326601517 Force two-norm initial, final = 0.006795 1.27265e-08 Force max component initial, final = 0.00484552 3.8918e-09 Final line search alpha, max atom move = 1 3.8918e-09 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26614 | 0.26614 | 0.26614 | 0.0 | 88.11 Neigh | 0.0012977 | 0.0012977 | 0.0012977 | 0.0 | 0.43 Comm | 0.0082455 | 0.0082455 | 0.0082455 | 0.0 | 2.73 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.10 Other | | 0.02603 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 76594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76594 -410.32744 -410.32744 -6.4097069 -4.8265427 -5.1416357 -9.2609422 -410.32744 0 76600 -410.32744 -410.32744 3.0078672 3.3390619 2.4169591 3.2675806 -410.32744 0 76700 -410.32744 -410.32744 0.061318543 -0.051037035 0.33276987 -0.097777205 -410.32744 0 76800 -410.32744 -410.32744 0.0072000914 0.012955952 -0.0049866505 0.013630973 -410.32744 0 76900 -410.32744 -410.32744 0.001195059 0.00079762449 0.0016226759 0.0011648765 -410.32744 0 77000 -410.32744 -410.32744 2.1463654e-07 4.4356482e-07 2.5701924e-07 -5.667444e-08 -410.32744 0 77051 -410.32744 -410.32744 -2.9294639e-09 -7.3968809e-09 -5.5883969e-09 4.1968862e-09 -410.32744 0 Loop time of 0.463492 on 1 procs for 457 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.327443831 -410.327444653 -410.327444653 Force two-norm initial, final = 0.0106557 1.72902e-11 Force max component initial, final = 0.00792256 6.32788e-12 Final line search alpha, max atom move = 1 6.32788e-12 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40954 | 0.40954 | 0.40954 | 0.0 | 88.36 Neigh | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.17 Comm | 0.012535 | 0.012535 | 0.012535 | 0.0 | 2.70 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.09 Other | | 0.04007 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 77051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77051 -410.32861 -410.32861 -8.807399 -6.4749257 -7.1241392 -12.823132 -410.32861 0 77100 -410.32861 -410.32861 0.0067913747 0.055151541 0.17684589 -0.2116233 -410.32861 0 77200 -410.32861 -410.32861 -0.00022885244 -0.0032522166 0.00056996704 0.0019956922 -410.32861 0 77300 -410.32861 -410.32861 -0.00085613565 -0.0020029095 -0.00025099019 -0.0003145073 -410.32861 0 77400 -410.32861 -410.32861 -6.8397939e-05 4.5242341e-05 -0.00013471348 -0.00011572268 -410.32861 0 77402 -410.32861 -410.32861 -2.4286365e-05 1.3003843e-05 -4.9581227e-05 -3.6281712e-05 -410.32861 0 Loop time of 0.365678 on 1 procs for 351 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.32860781 -410.328609109 -410.328609109 Force two-norm initial, final = 0.0145162 5.62131e-08 Force max component initial, final = 0.0109699 4.24153e-08 Final line search alpha, max atom move = 1 4.24153e-08 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32158 | 0.32158 | 0.32158 | 0.0 | 87.94 Neigh | 0.0016241 | 0.0016241 | 0.0016241 | 0.0 | 0.44 Comm | 0.009968 | 0.009968 | 0.009968 | 0.0 | 2.73 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.10 Other | | 0.03205 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 77402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77402 -410.33009 -410.33009 -11.115669 -7.9150162 -9.0881851 -16.343805 -410.33009 0 77500 -410.33009 -410.33009 -0.28972328 -0.37980747 -0.74820069 0.25883832 -410.33009 0 77600 -410.33009 -410.33009 -0.098806164 -0.26388394 -0.084587787 0.052053234 -410.33009 0 77700 -410.33009 -410.33009 -0.015055375 -0.01155409 -0.0089484214 -0.024663613 -410.33009 0 77800 -410.33009 -410.33009 0.00019431304 0.00015495124 0.00016650221 0.00026148568 -410.33009 0 77900 -410.33009 -410.33009 -8.9708812e-08 -4.2581012e-08 -1.2346474e-07 -1.0308068e-07 -410.33009 0 77910 -410.33009 -410.33009 -1.838406e-08 -9.9333132e-08 -1.1767619e-08 5.5948569e-08 -410.33009 0 Loop time of 0.490368 on 1 procs for 508 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 = -410.33008725 -410.330089168 -410.330089168 Force two-norm initial, final = 0.0183008 1.16834e-10 Force max component initial, final = 0.0139817 8.49762e-11 Final line search alpha, max atom move = 1 8.49762e-11 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43367 | 0.43367 | 0.43367 | 0.0 | 88.44 Neigh | 0.001869 | 0.001869 | 0.001869 | 0.0 | 0.38 Comm | 0.013137 | 0.013137 | 0.013137 | 0.0 | 2.68 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.10 Other | | 0.04113 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 77910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77910 -410.33188 -410.33188 -13.309516 -9.0909509 -11.029324 -19.808272 -410.33188 0 78000 -410.33188 -410.33188 0.0032068547 -0.0028234252 -0.00092607069 0.01337006 -410.33188 0 78100 -410.33188 -410.33188 -0.00029819418 -0.0014251883 0.0021893186 -0.0016587128 -410.33188 0 78200 -410.33188 -410.33188 -6.173779e-07 -1.0356783e-05 2.0499837e-05 -1.1995188e-05 -410.33188 0 78300 -410.33188 -410.33188 2.4123646e-08 -1.7718088e-07 -1.0831886e-07 3.5787069e-07 -410.33188 0 78395 -410.33188 -410.33188 -3.820945e-08 -4.1326742e-08 -2.4806249e-08 -4.849536e-08 -410.33188 0 Loop time of 0.482113 on 1 procs for 485 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.331875172 -410.331877839 -410.331877839 Force two-norm initial, final = 0.0219674 5.87331e-11 Force max component initial, final = 0.0169453 4.14859e-11 Final line search alpha, max atom move = 1 4.14859e-11 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42535 | 0.42535 | 0.42535 | 0.0 | 88.23 Neigh | 0.0019281 | 0.0019281 | 0.0019281 | 0.0 | 0.40 Comm | 0.013127 | 0.013127 | 0.013127 | 0.0 | 2.72 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.01 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.09 Other | | 0.0412 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 78395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78395 -410.33396 -410.33396 -15.37182 -9.959783 -12.94459 -23.211086 -410.33396 0 78400 -410.33397 -410.33397 1.2176907 -1.3572076 5.3675095 -0.35722969 -410.33397 0 78500 -410.33397 -410.33397 -0.012661594 -0.13469084 -0.25690436 0.35361041 -410.33397 0 78600 -410.33397 -410.33397 -0.026389009 -0.038631661 -0.025089833 -0.015445532 -410.33397 0 78700 -410.33397 -410.33397 -0.0022876575 0.0040612244 0.0042850028 -0.0152092 -410.33397 0 78800 -410.33397 -410.33397 8.4610597e-05 6.8165002e-05 5.7898528e-05 0.00012776826 -410.33397 0 78860 -410.33397 -410.33397 2.301667e-07 2.570543e-07 2.2684515e-07 2.0660065e-07 -410.33397 0 Loop time of 0.476425 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 = -410.333963533 -410.333967067 -410.333967067 Force two-norm initial, final = 0.0254979 3.87022e-10 Force max component initial, final = 0.019856 2.19897e-10 Final line search alpha, max atom move = 1 2.19897e-10 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41846 | 0.41846 | 0.41846 | 0.0 | 87.83 Neigh | 0.0027208 | 0.0027208 | 0.0027208 | 0.0 | 0.57 Comm | 0.013561 | 0.013561 | 0.013561 | 0.0 | 2.85 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.10 Other | | 0.04112 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 78860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78860 -410.33634 -410.33634 -17.279455 -10.475137 -14.830825 -26.532402 -410.33634 0 78900 -410.33635 -410.33635 -0.27202658 1.0389131 -0.67815145 -1.1768414 -410.33635 0 79000 -410.33635 -410.33635 -0.0064484351 -0.12673804 0.03246599 0.074926744 -410.33635 0 79100 -410.33635 -410.33635 0.0047989176 0.0058369174 0.003604765 0.0049550703 -410.33635 0 79200 -410.33635 -410.33635 8.4547764e-06 5.6896725e-05 -1.5475931e-05 -1.6056465e-05 -410.33635 0 79300 -410.33635 -410.33635 -1.313737e-09 -1.5208902e-08 -2.321243e-08 3.4480121e-08 -410.33635 0 79306 -410.33635 -410.33635 3.8903718e-09 7.5788958e-09 -4.1591074e-09 8.2513269e-09 -410.33635 0 Loop time of 0.448554 on 1 procs for 446 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.336343434 -410.336347936 -410.336347936 Force two-norm initial, final = 0.0288705 1.29385e-11 Force max component initial, final = 0.022697 7.05853e-12 Final line search alpha, max atom move = 1 7.05853e-12 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39298 | 0.39298 | 0.39298 | 0.0 | 87.61 Neigh | 0.0033925 | 0.0033925 | 0.0033925 | 0.0 | 0.76 Comm | 0.01387 | 0.01387 | 0.01387 | 0.0 | 3.09 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.10 Other | | 0.03777 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 79306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79306 -410.33901 -410.33901 -19.018134 -10.606173 -16.685848 -29.762382 -410.33901 0 79400 -410.33901 -410.33901 0.34032815 0.35190922 0.45640986 0.21266537 -410.33901 0 79475 -410.33901 -410.33901 0.0013380606 0.0024223498 -0.0046270858 0.0062189177 -410.33901 0 Loop time of 0.168869 on 1 procs for 169 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.339005313 -410.339010867 -410.339010867 Force two-norm initial, final = 0.0320808 1.14484e-05 Force max component initial, final = 0.0254598 5.31985e-06 Final line search alpha, max atom move = 1 5.31985e-06 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14628 | 0.14628 | 0.14628 | 0.0 | 86.62 Neigh | 0.0034533 | 0.0034533 | 0.0034533 | 0.0 | 2.04 Comm | 0.0048938 | 0.0048938 | 0.0048938 | 0.0 | 2.90 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.08 Other | | 0.01409 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 79475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79475 -410.34194 -410.34194 -20.576811 -10.32946 -18.513402 -32.887569 -410.34194 0 79500 -410.34195 -410.34195 1.0959023 1.0839044 1.1956699 1.0081327 -410.34195 0 79600 -410.34195 -410.34195 -0.0066033933 -0.011119254 0.090710687 -0.099401614 -410.34195 0 79700 -410.34195 -410.34195 -0.00026239527 -0.00039712753 0.0002867933 -0.00067685157 -410.34195 0 79800 -410.34195 -410.34195 -1.9794763e-05 -5.1771539e-05 -1.4257057e-05 6.6443064e-06 -410.34195 0 79876 -410.34195 -410.34195 1.0237881e-08 -6.3785765e-07 -5.5502938e-07 1.2236007e-06 -410.34195 0 Loop time of 0.431788 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 = -410.341939136 -410.341945813 -410.341945813 Force two-norm initial, final = 0.035132 1.27575e-09 Force max component initial, final = 0.0281327 1.04669e-09 Final line search alpha, max atom move = 1 1.04669e-09 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37928 | 0.37928 | 0.37928 | 0.0 | 87.84 Neigh | 0.0016479 | 0.0016479 | 0.0016479 | 0.0 | 0.38 Comm | 0.011837 | 0.011837 | 0.011837 | 0.0 | 2.74 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.09 Other | | 0.03852 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79876 -410.34513 -410.34513 -21.955292 -9.6446493 -20.298226 -35.923001 -410.34513 0 79900 -410.34514 -410.34514 -0.027029761 0.13464071 0.2191578 -0.43488779 -410.34514 0 80000 -410.34514 -410.34514 1.5229366 1.3938519 1.0053481 2.1696097 -410.34514 0 80100 -410.34514 -410.34514 -0.13570367 0.10577539 -0.38866697 -0.12421944 -410.34514 0 80200 -410.34514 -410.34514 -0.012681411 0.018682527 -0.016416485 -0.040310277 -410.34514 0 80300 -410.34514 -410.34514 0.002271002 0.00095688123 0.0034613264 0.0023947984 -410.34514 0 80400 -410.34514 -410.34514 -1.5269758e-08 -6.0013036e-08 3.7442257e-08 -2.3238496e-08 -410.34514 0 80500 -410.34514 -410.34514 2.4475072e-08 8.362142e-09 6.0988114e-08 4.0749588e-09 -410.34514 0 80526 -410.34514 -410.34514 -1.6858668e-08 -2.731444e-08 -3.811163e-09 -1.9450399e-08 -410.34514 0 Loop time of 0.666472 on 1 procs for 650 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.345134577 -410.345142436 -410.345142436 Force two-norm initial, final = 0.0380455 2.92968e-11 Force max component initial, final = 0.0307288 2.33647e-11 Final line search alpha, max atom move = 1 2.33647e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58687 | 0.58687 | 0.58687 | 0.0 | 88.06 Neigh | 0.0026643 | 0.0026643 | 0.0026643 | 0.0 | 0.40 Comm | 0.018214 | 0.018214 | 0.018214 | 0.0 | 2.73 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.09 Other | | 0.05794 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 80526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80526 -410.34858 -410.34858 -23.149929 -8.5468052 -22.055039 -38.847943 -410.34858 0 80600 -410.34859 -410.34859 1.1529385 -0.19319091 1.4636411 2.1883654 -410.34859 0 80700 -410.34859 -410.34859 0.037837988 -0.16913731 0.089473396 0.19317787 -410.34859 0 80800 -410.34859 -410.34859 0.020347101 0.015367284 0.10309739 -0.057423374 -410.34859 0 80900 -410.34859 -410.34859 0.005818134 0.0020816164 0.00044798111 0.014924804 -410.34859 0 80912 -410.34859 -410.34859 0.0014835331 0.0030697563 0.00065573061 0.00072511245 -410.34859 0 Loop time of 0.37212 on 1 procs for 386 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.348581177 -410.34859026 -410.34859026 Force two-norm initial, final = 0.0408365 3.80115e-06 Force max component initial, final = 0.0332303 2.62581e-06 Final line search alpha, max atom move = 1 2.62581e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32868 | 0.32868 | 0.32868 | 0.0 | 88.33 Neigh | 0.0016448 | 0.0016448 | 0.0016448 | 0.0 | 0.44 Comm | 0.010231 | 0.010231 | 0.010231 | 0.0 | 2.75 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.02 Modify | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.10 Other | | 0.03112 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 80912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80912 -410.35227 -410.35227 -24.165086 -7.0486199 -23.778764 -41.667876 -410.35227 0 81000 -410.35228 -410.35228 0.071800875 0.54492726 -0.33548056 0.0059559219 -410.35228 0 81100 -410.35228 -410.35228 0.0075876638 0.053968691 -0.02195122 -0.0092544796 -410.35228 0 81200 -410.35228 -410.35228 0.00098243928 -0.0025706332 0.0052263331 0.00029161794 -410.35228 0 81300 -410.35228 -410.35228 0.00080323624 0.00025761473 0.0019130386 0.00023905534 -410.35228 0 81400 -410.35228 -410.35228 1.9210605e-07 3.8260153e-07 -8.9652112e-08 2.8336873e-07 -410.35228 0 81497 -410.35228 -410.35228 -3.4309225e-09 4.3355529e-09 -5.0844895e-09 -9.5438308e-09 -410.35228 0 Loop time of 0.589352 on 1 procs for 585 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 = -410.352268437 -410.352278776 -410.352278776 Force two-norm initial, final = 0.0435324 1.2131e-11 Force max component initial, final = 0.0356418 8.16357e-12 Final line search alpha, max atom move = 1 8.16357e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51837 | 0.51837 | 0.51837 | 0.0 | 87.96 Neigh | 0.003336 | 0.003336 | 0.003336 | 0.0 | 0.57 Comm | 0.016264 | 0.016264 | 0.016264 | 0.0 | 2.76 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.10 Other | | 0.05069 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81497 -410.35619 -410.35619 -25.00967 -5.1778158 -25.47288 -44.378315 -410.35619 0 81500 -410.35619 -410.35619 40.046179 0.85063378 64.698368 54.589536 -410.35619 0 81600 -410.3562 -410.3562 0.19449366 0.80876763 -0.31522685 0.089940209 -410.3562 0 81700 -410.3562 -410.3562 0.013489657 -0.054755792 0.033059405 0.062165359 -410.3562 0 81800 -410.3562 -410.3562 0.015588235 0.033517964 0.010290458 0.0029562844 -410.3562 0 81900 -410.3562 -410.3562 -0.00034389777 0.0016826977 0.0019217027 -0.0046360936 -410.3562 0 81954 -410.3562 -410.3562 -6.2461869e-07 -3.4769216e-07 -8.9638118e-07 -6.2978272e-07 -410.3562 0 Loop time of 0.442888 on 1 procs for 457 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.356185891 -410.356197507 -410.356197507 Force two-norm initial, final = 0.0461598 2.16063e-09 Force max component initial, final = 0.0379596 7.66718e-10 Final line search alpha, max atom move = 1 7.66718e-10 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38955 | 0.38955 | 0.38955 | 0.0 | 87.96 Neigh | 0.0032909 | 0.0032909 | 0.0032909 | 0.0 | 0.74 Comm | 0.012639 | 0.012639 | 0.012639 | 0.0 | 2.85 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.09 Other | | 0.03694 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81954 -410.36032 -410.36032 -25.684396 -2.9492094 -27.136925 -46.967054 -410.36032 0 82000 -410.36034 -410.36034 0.49914458 0.9458335 -0.13491795 0.68651819 -410.36034 0 82100 -410.36034 -410.36034 0.67676216 0.98193467 0.43033673 0.61801507 -410.36034 0 82200 -410.36034 -410.36034 0.52623506 0.56132014 0.34904861 0.66833644 -410.36034 0 82300 -410.36034 -410.36034 0.43745912 0.26096386 0.44907395 0.60233954 -410.36034 0 82400 -410.36034 -410.36034 0.014036061 0.0098882941 0.013151015 0.019068875 -410.36034 0 82500 -410.36034 -410.36034 0.00023989744 0.00027468424 0.00048451907 -3.9510982e-05 -410.36034 0 82600 -410.36034 -410.36034 1.5931804e-07 3.5662964e-06 6.3820316e-07 -3.7265455e-06 -410.36034 0 82700 -410.36034 -410.36034 8.2558151e-08 1.0458498e-07 9.0218619e-08 5.2870853e-08 -410.36034 0 82776 -410.36034 -410.36034 2.7814778e-09 -7.2789654e-09 5.363344e-09 1.0260055e-08 -410.36034 0 Loop time of 0.845748 on 1 procs for 822 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.360323119 -410.360336019 -410.360336019 Force two-norm initial, final = 0.0487347 2.06691e-11 Force max component initial, final = 0.0401731 8.7759e-12 Final line search alpha, max atom move = 1 8.7759e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74482 | 0.74482 | 0.74482 | 0.0 | 88.07 Neigh | 0.0028701 | 0.0028701 | 0.0028701 | 0.0 | 0.34 Comm | 0.023523 | 0.023523 | 0.023523 | 0.0 | 2.78 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.10 Other | | 0.07355 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 82776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82776 -410.36467 -410.36467 -26.200318 -0.39922904 -28.773326 -49.4284 -410.36467 0 82800 -410.36468 -410.36468 -1.1016662 -2.1863524 -0.41509192 -0.70355435 -410.36468 0 82900 -410.36468 -410.36468 -0.47890193 -0.76266975 -0.42917527 -0.24486078 -410.36468 0 83000 -410.36468 -410.36468 -0.15529809 -0.11500489 -0.11650139 -0.23438798 -410.36468 0 83100 -410.36468 -410.36468 0.015135863 -0.013604279 -0.015546876 0.074558744 -410.36468 0 83200 -410.36468 -410.36468 0.00084702808 0.00043956234 0.0012592017 0.00084232016 -410.36468 0 83263 -410.36468 -410.36468 -3.5418779e-06 -8.5278153e-06 -1.3236709e-05 1.113889e-05 -410.36468 0 Loop time of 0.515787 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 = -410.364669691 -410.364683875 -410.364683875 Force two-norm initial, final = 0.0512787 5.53662e-08 Force max component initial, final = 0.0422776 1.39618e-08 Final line search alpha, max atom move = 1 1.39618e-08 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45282 | 0.45282 | 0.45282 | 0.0 | 87.79 Neigh | 0.002924 | 0.002924 | 0.002924 | 0.0 | 0.57 Comm | 0.014139 | 0.014139 | 0.014139 | 0.0 | 2.74 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.09 Other | | 0.04533 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 83263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83263 -410.36922 -410.36922 -26.571727 2.4292921 -30.384017 -51.760455 -410.36922 0 83300 -410.36923 -410.36923 -1.2382302 -3.1411404 -2.2337605 1.6602104 -410.36923 0 83400 -410.36923 -410.36923 -1.0662458 -0.51385243 -2.0375962 -0.64728871 -410.36923 0 83463 -410.36923 -410.36923 0.041678445 0.021492786 -0.030529949 0.1340725 -410.36923 0 Loop time of 0.210599 on 1 procs for 200 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 = -410.369215133 -410.369230584 -410.369230584 Force two-norm initial, final = 0.0538114 0.000133522 Force max component initial, final = 0.0442714 0.000114674 Final line search alpha, max atom move = 1 0.000114674 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18273 | 0.18273 | 0.18273 | 0.0 | 86.77 Neigh | 0.0037642 | 0.0037642 | 0.0037642 | 0.0 | 1.79 Comm | 0.0058517 | 0.0058517 | 0.0058517 | 0.0 | 2.78 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.10 Other | | 0.01801 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 83463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83463 -410.37395 -410.37395 -26.771499 5.5128093 -32.001485 -53.82582 -410.37395 0 83500 -410.37396 -410.37396 -1.5421501 -5.4033746 -0.29644262 1.073367 -410.37396 0 83600 -410.37397 -410.37397 -0.26767201 0.38490787 -0.95738674 -0.23053715 -410.37397 0 83700 -410.37397 -410.37397 -0.16825877 -0.020718551 -0.072302853 -0.41175492 -410.37397 0 83800 -410.37397 -410.37397 -0.026497156 -0.11749533 0.038839759 -0.00083590175 -410.37397 0 83900 -410.37397 -410.37397 -0.0015671258 -0.002570252 -0.0025233506 0.00039222509 -410.37397 0 84000 -410.37397 -410.37397 -3.3705807e-08 -3.3137971e-07 -2.8218389e-07 5.1244618e-07 -410.37397 0 84100 -410.37397 -410.37397 -6.1565161e-08 -6.9126586e-08 -7.1417317e-08 -4.4151579e-08 -410.37397 0 84113 -410.37397 -410.37397 1.7014059e-08 1.4617875e-08 9.5811825e-09 2.6843119e-08 -410.37397 0 Loop time of 0.673379 on 1 procs for 650 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.373948868 -410.37396554 -410.37396554 Force two-norm initial, final = 0.0562644 3.34132e-11 Force max component initial, final = 0.046037 2.29588e-11 Final line search alpha, max atom move = 1 2.29588e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59205 | 0.59205 | 0.59205 | 0.0 | 87.92 Neigh | 0.0041211 | 0.0041211 | 0.0041211 | 0.0 | 0.61 Comm | 0.018293 | 0.018293 | 0.018293 | 0.0 | 2.72 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.09 Other | | 0.05812 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4367 ave 4367 max 4367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 84113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84113 -410.37886 -410.37886 -26.940134 8.7378788 -33.535265 -56.023015 -410.37886 0 84200 -410.37888 -410.37888 -2.3678925 -0.68436045 -2.7909567 -3.6283604 -410.37888 0 84300 -410.37888 -410.37888 -0.12968212 -0.066378135 -0.33774971 0.01508148 -410.37888 0 84400 -410.37888 -410.37888 0.0061963621 -0.060141404 0.096516292 -0.017785802 -410.37888 0 84500 -410.37888 -410.37888 0.0038107055 0.014065333 -0.003331658 0.00069844184 -410.37888 0 84600 -410.37888 -410.37888 3.5902546e-08 -3.8252158e-08 1.2475527e-07 2.1204523e-08 -410.37888 0 84700 -410.37888 -410.37888 -8.7435732e-09 -1.5154688e-08 7.625013e-09 -1.8701045e-08 -410.37888 0 84756 -410.37888 -410.37888 1.0062529e-08 5.0685841e-09 1.2385279e-08 1.2733725e-08 -410.37888 0 Loop time of 0.645705 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 = -410.37885997 -410.378877893 -410.378877893 Force two-norm initial, final = 0.058886 1.60827e-11 Force max component initial, final = 0.0479152 1.08909e-11 Final line search alpha, max atom move = 1 1.08909e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56882 | 0.56882 | 0.56882 | 0.0 | 88.09 Neigh | 0.0029278 | 0.0029278 | 0.0029278 | 0.0 | 0.45 Comm | 0.017511 | 0.017511 | 0.017511 | 0.0 | 2.71 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.09 Other | | 0.05572 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 84756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84756 -410.38394 -410.38394 -26.967767 12.121476 -35.078439 -57.946338 -410.38394 0 84800 -410.38396 -410.38396 4.8237935 4.3966845 5.726804 4.3478921 -410.38396 0 84900 -410.38396 -410.38396 -0.015957334 0.028211328 -0.016192924 -0.059890406 -410.38396 0 85000 -410.38396 -410.38396 -0.0001320601 -0.0002942872 -0.00041891399 0.00031702089 -410.38396 0 85063 -410.38396 -410.38396 -2.7114448e-07 -1.8023004e-06 -5.2334987e-06 6.2223657e-06 -410.38396 0 Loop time of 0.333042 on 1 procs for 307 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.383937354 -410.383956456 -410.383956456 Force two-norm initial, final = 0.0614329 7.43337e-09 Force max component initial, final = 0.0495592 5.32177e-09 Final line search alpha, max atom move = 1 5.32177e-09 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29008 | 0.29008 | 0.29008 | 0.0 | 87.10 Neigh | 0.0042386 | 0.0042386 | 0.0042386 | 0.0 | 1.27 Comm | 0.0091248 | 0.0091248 | 0.0091248 | 0.0 | 2.74 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.10 Other | | 0.0292 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 85063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85063 -410.38917 -410.38917 -26.908942 15.596104 -36.601337 -59.721595 -410.38917 0 85100 -410.38919 -410.38919 2.0634169 -1.7568958 2.9926212 4.9545252 -410.38919 0 85200 -410.38919 -410.38919 0.62648071 0.75943877 0.56188918 0.55811418 -410.38919 0 85300 -410.38919 -410.38919 0.10190445 0.025668997 -0.2575704 0.53761475 -410.38919 0 85400 -410.38919 -410.38919 -0.11766726 -0.11498838 -0.30039867 0.06238527 -410.38919 0 85500 -410.38919 -410.38919 -0.0070953355 -0.0075088879 -0.0071454773 -0.0066316414 -410.38919 0 85600 -410.38919 -410.38919 -2.5793422e-05 -2.821525e-05 -2.3157348e-05 -2.6007668e-05 -410.38919 0 85607 -410.38919 -410.38919 1.025489e-05 -8.9356495e-05 -5.5158435e-05 0.0001752796 -410.38919 0 Loop time of 0.57476 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 = -410.389169334 -410.389189567 -410.389189567 Force two-norm initial, final = 0.0639758 1.79273e-07 Force max component initial, final = 0.0510764 1.49907e-07 Final line search alpha, max atom move = 1 1.49907e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5055 | 0.5055 | 0.5055 | 0.0 | 87.95 Neigh | 0.0025148 | 0.0025148 | 0.0025148 | 0.0 | 0.44 Comm | 0.01576 | 0.01576 | 0.01576 | 0.0 | 2.74 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.10 Other | | 0.05032 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 85607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85607 -410.39454 -410.39454 -26.776672 19.116373 -38.104898 -61.341491 -410.39454 0 85700 -410.39456 -410.39456 0.83299317 2.1925764 -0.098569802 0.40497296 -410.39456 0 85800 -410.39456 -410.39456 0.20277144 0.048884157 0.57483619 -0.015406015 -410.39456 0 85900 -410.39456 -410.39456 0.1639753 -0.045868535 0.21913957 0.31865485 -410.39456 0 86000 -410.39456 -410.39456 -0.0041232784 -0.043361715 0.0078541405 0.023137739 -410.39456 0 86100 -410.39456 -410.39456 1.4614523e-07 -1.0424846e-05 2.0564713e-05 -9.7014309e-06 -410.39456 0 86160 -410.39456 -410.39456 3.878028e-08 1.5080161e-07 2.2248257e-08 -5.6709026e-08 -410.39456 0 Loop time of 0.591488 on 1 procs for 553 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.394543653 -410.394564954 -410.394564954 Force two-norm initial, final = 0.0665009 1.73127e-10 Force max component initial, final = 0.0524607 1.28964e-10 Final line search alpha, max atom move = 1 1.28964e-10 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51695 | 0.51695 | 0.51695 | 0.0 | 87.40 Neigh | 0.005667 | 0.005667 | 0.005667 | 0.0 | 0.96 Comm | 0.016184 | 0.016184 | 0.016184 | 0.0 | 2.74 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.10 Other | | 0.05201 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19711 ave 19711 max 19711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19711 Ave neighs/atom = 169.922 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 : 86160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86160 -410.40005 -410.40005 -26.577975 22.644839 -39.587667 -62.791098 -410.40005 0 86200 -410.40007 -410.40007 0.54613298 0.69920864 0.021618169 0.91757214 -410.40007 0 86300 -410.40007 -410.40007 0.050107848 0.097104701 0.089105582 -0.035886739 -410.40007 0 86400 -410.40007 -410.40007 0.00014968705 -0.0004783404 0.0016135067 -0.00068610519 -410.40007 0 86500 -410.40007 -410.40007 3.389006e-05 2.0175737e-05 3.5904945e-05 4.5589498e-05 -410.40007 0 86600 -410.40007 -410.40007 -2.7649934e-08 2.0489061e-08 -7.1001474e-08 -3.2437388e-08 -410.40007 0 86633 -410.40007 -410.40007 -1.365136e-08 -3.7441965e-09 -1.4510133e-08 -2.2699751e-08 -410.40007 0 Loop time of 0.485837 on 1 procs for 473 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.400047314 -410.400069609 -410.400069609 Force two-norm initial, final = 0.0689855 2.35011e-11 Force max component initial, final = 0.0536993 1.94131e-11 Final line search alpha, max atom move = 1 1.94131e-11 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42522 | 0.42522 | 0.42522 | 0.0 | 87.52 Neigh | 0.0050125 | 0.0050125 | 0.0050125 | 0.0 | 1.03 Comm | 0.013585 | 0.013585 | 0.013585 | 0.0 | 2.80 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.10 Other | | 0.04147 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4368 ave 4368 max 4368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19719 ave 19719 max 19719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19719 Ave neighs/atom = 169.991 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 : 86633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86633 -410.40567 -410.40567 -26.31768 26.147704 -41.048667 -64.052077 -410.40567 0 86700 -410.40569 -410.40569 2.8747329 2.6743306 2.4067719 3.5430962 -410.40569 0 86800 -410.40569 -410.40569 0.0840454 0.13854356 -0.025047266 0.13863991 -410.40569 0 86900 -410.40569 -410.40569 0.060275507 0.051205371 0.077705668 0.051915481 -410.40569 0 87000 -410.40569 -410.40569 0.0033019644 -0.016498688 0.024679119 0.0017254621 -410.40569 0 87100 -410.40569 -410.40569 1.4250461e-06 -2.3334961e-06 5.4298322e-06 1.1788024e-06 -410.40569 0 87179 -410.40569 -410.40569 1.1356529e-07 1.076414e-07 1.0049029e-07 1.3256419e-07 -410.40569 0 Loop time of 0.541026 on 1 procs for 546 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.40566648 -410.405689678 -410.405689678 Force two-norm initial, final = 0.0714035 1.69762e-10 Force max component initial, final = 0.0547766 1.13369e-10 Final line search alpha, max atom move = 1 1.13369e-10 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47477 | 0.47477 | 0.47477 | 0.0 | 87.75 Neigh | 0.0051608 | 0.0051608 | 0.0051608 | 0.0 | 0.95 Comm | 0.014884 | 0.014884 | 0.014884 | 0.0 | 2.75 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.09 Other | | 0.04562 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19719 ave 19719 max 19719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19719 Ave neighs/atom = 169.991 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 : 87179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87179 -410.41139 -410.41139 -26.003953 29.589409 -42.486577 -65.114691 -410.41139 0 87200 -410.41141 -410.41141 1.0331359 -9.9143004 5.4490966 7.5646114 -410.41141 0 87300 -410.41141 -410.41141 0.037499345 -0.05552032 0.21408118 -0.046062826 -410.41141 0 87400 -410.41141 -410.41141 0.010980955 -0.012927212 0.010579572 0.035290503 -410.41141 0 87500 -410.41141 -410.41141 0.00014699995 -0.001414135 -0.0003891795 0.0022443144 -410.41141 0 87600 -410.41141 -410.41141 2.8388308e-07 4.033868e-06 2.9298214e-06 -6.1120401e-06 -410.41141 0 87700 -410.41141 -410.41141 2.5137523e-08 1.8588149e-08 3.0067172e-08 2.6757249e-08 -410.41141 0 87740 -410.41141 -410.41141 -7.9041159e-09 -3.9076645e-09 -5.7733561e-09 -1.4031327e-08 -410.41141 0 Loop time of 0.577821 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 = -410.411386349 -410.411410345 -410.411410345 Force two-norm initial, final = 0.0737322 1.38946e-11 Force max component initial, final = 0.0556842 1.19993e-11 Final line search alpha, max atom move = 1 1.19993e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50636 | 0.50636 | 0.50636 | 0.0 | 87.63 Neigh | 0.0048079 | 0.0048079 | 0.0048079 | 0.0 | 0.83 Comm | 0.015984 | 0.015984 | 0.015984 | 0.0 | 2.77 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.09 Other | | 0.05002 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19719 ave 19719 max 19719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19719 Ave neighs/atom = 169.991 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 : 87740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87740 -410.41719 -410.41719 -25.644655 32.936567 -43.900472 -65.970061 -410.41719 0 87800 -410.41722 -410.41722 2.5534511 1.4547651 4.0404153 2.165173 -410.41722 0 87900 -410.41722 -410.41722 0.29426838 0.43852837 0.11091286 0.33336392 -410.41722 0 88000 -410.41722 -410.41722 0.4044465 0.70224015 0.2853707 0.22572864 -410.41722 0 88100 -410.41722 -410.41722 0.014245841 -0.0050349911 -0.10575381 0.15352632 -410.41722 0 88200 -410.41722 -410.41722 -0.00024635924 -0.00019165749 0.00012496494 -0.00067238517 -410.41722 0 88300 -410.41722 -410.41722 -3.2297884e-08 -6.0685069e-08 -3.1425201e-07 2.7804342e-07 -410.41722 0 88324 -410.41722 -410.41722 -2.7032919e-08 1.022445e-07 -6.8954461e-07 5.0620135e-07 -410.41722 0 Loop time of 0.624175 on 1 procs for 584 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.417191053 -410.41721573 -410.41721573 Force two-norm initial, final = 0.0759491 7.67866e-10 Force max component initial, final = 0.0564145 5.89666e-10 Final line search alpha, max atom move = 1 5.89666e-10 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54533 | 0.54533 | 0.54533 | 0.0 | 87.37 Neigh | 0.0062158 | 0.0062158 | 0.0062158 | 0.0 | 1.00 Comm | 0.017297 | 0.017297 | 0.017297 | 0.0 | 2.77 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.10 Other | | 0.05463 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19719 ave 19719 max 19719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19719 Ave neighs/atom = 169.991 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 : 88324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88324 -410.42306 -410.42306 -25.246268 36.158931 -45.288443 -66.609293 -410.42306 0 88400 -410.42309 -410.42309 0.26152037 3.0405592 -0.087484269 -2.1685139 -410.42309 0 88500 -410.42309 -410.42309 0.26854931 0.20542976 0.26002603 0.34019213 -410.42309 0 88600 -410.42309 -410.42309 -0.00080548281 0.011230546 -0.016331629 0.0026846343 -410.42309 0 88700 -410.42309 -410.42309 -2.2026394e-06 -6.3388278e-05 6.6186161e-05 -9.405801e-06 -410.42309 0 88800 -410.42309 -410.42309 -1.3937681e-07 -1.3318265e-07 -1.6861172e-07 -1.1633607e-07 -410.42309 0 88874 -410.42309 -410.42309 5.1552976e-11 -3.4749673e-10 -7.2027429e-09 7.7048985e-09 -410.42309 0 Loop time of 0.567122 on 1 procs for 550 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.423063558 -410.423088787 -410.423088787 Force two-norm initial, final = 0.0780315 1.21272e-11 Force max component initial, final = 0.05696 6.58883e-12 Final line search alpha, max atom move = 1 6.58883e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49755 | 0.49755 | 0.49755 | 0.0 | 87.73 Neigh | 0.0033398 | 0.0033398 | 0.0033398 | 0.0 | 0.59 Comm | 0.015677 | 0.015677 | 0.015677 | 0.0 | 2.76 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.10 Other | | 0.0499 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88874 -410.42899 -410.42899 -24.814273 39.229335 -46.648067 -67.024088 -410.42899 0 88900 -410.42901 -410.42901 2.4142 0.6460237 3.4705626 3.1260138 -410.42901 0 89000 -410.42901 -410.42901 -1.9426428 -1.5409944 -1.6526108 -2.6343234 -410.42901 0 89100 -410.42901 -410.42901 -0.23168864 -0.54912322 -0.21658839 0.070645682 -410.42901 0 89200 -410.42901 -410.42901 -1.5127723 -0.89778196 -1.7784661 -1.8620688 -410.42901 0 89300 -410.42901 -410.42901 -0.0028244728 -0.019083554 0.0090190354 0.0015910996 -410.42901 0 89400 -410.42901 -410.42901 -0.0001254637 -0.00049748114 0.00025696756 -0.00013587753 -410.42901 0 89500 -410.42901 -410.42901 -6.5820465e-06 -3.4900006e-05 2.5338449e-05 -1.0184583e-05 -410.42901 0 89515 -410.42901 -410.42901 3.8752237e-07 -4.4265055e-06 5.1327861e-06 4.5628653e-07 -410.42901 0 Loop time of 0.618408 on 1 procs for 641 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.428985582 -410.42901122 -410.42901122 Force two-norm initial, final = 0.0799571 9.76165e-09 Force max component initial, final = 0.0573136 4.38916e-09 Final line search alpha, max atom move = 1 4.38916e-09 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5438 | 0.5438 | 0.5438 | 0.0 | 87.94 Neigh | 0.004545 | 0.004545 | 0.004545 | 0.0 | 0.73 Comm | 0.017046 | 0.017046 | 0.017046 | 0.0 | 2.76 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.10 Other | | 0.0523 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 89515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89515 -410.43494 -410.43494 -24.355398 42.120057 -47.97773 -67.208523 -410.43494 0 89600 -410.43496 -410.43496 -0.54552098 -1.3336026 0.55230585 -0.85526619 -410.43496 0 89700 -410.43496 -410.43496 0.36938324 0.31018426 0.28266901 0.51529645 -410.43496 0 89800 -410.43496 -410.43496 -0.046681857 0.02802414 -0.001071685 -0.16699803 -410.43496 0 89900 -410.43496 -410.43496 -0.00018922416 -0.0012401607 0.0019469044 -0.0012744162 -410.43496 0 90000 -410.43496 -410.43496 3.9642435e-09 -2.1015357e-06 1.3450932e-06 7.6833526e-07 -410.43496 0 90034 -410.43496 -410.43496 7.2176292e-09 6.8426096e-09 6.8206168e-08 -5.339589e-08 -410.43496 0 Loop time of 0.526713 on 1 procs for 519 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.434937528 -410.434963424 -410.434963424 Force two-norm initial, final = 0.0817057 1.00059e-10 Force max component initial, final = 0.0574702 5.83235e-11 Final line search alpha, max atom move = 1 5.83235e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46133 | 0.46133 | 0.46133 | 0.0 | 87.59 Neigh | 0.0047178 | 0.0047178 | 0.0047178 | 0.0 | 0.90 Comm | 0.014682 | 0.014682 | 0.014682 | 0.0 | 2.79 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.02 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.10 Other | | 0.04538 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 90034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90034 -410.4409 -410.4409 -23.871612 44.810056 -49.274167 -67.150723 -410.4409 0 90100 -410.44092 -410.44092 1.0362326 1.0843967 1.4363558 0.58794516 -410.44092 0 90200 -410.44092 -410.44092 0.0045852252 -0.00023587295 -0.013307508 0.027299057 -410.44092 0 90300 -410.44092 -410.44092 0.0004613349 0.0027311997 -0.00014716242 -0.0012000326 -410.44092 0 90400 -410.44092 -410.44092 0.00015146334 8.3087683e-05 0.00022997641 0.00014132592 -410.44092 0 90500 -410.44092 -410.44092 2.1542995e-07 4.7286165e-08 2.9948424e-07 2.9951944e-07 -410.44092 0 90600 -410.44092 -410.44092 2.1425657e-09 5.6306458e-08 -1.6436357e-08 -3.3442404e-08 -410.44092 0 90602 -410.44092 -410.44092 4.8418678e-09 -3.3077959e-09 7.4251118e-09 1.0408287e-08 -410.44092 0 Loop time of 0.56825 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 = -410.440898432 -410.440924421 -410.440924421 Force two-norm initial, final = 0.0832551 2.05075e-11 Force max component initial, final = 0.0574197 8.90012e-12 Final line search alpha, max atom move = 1 8.90012e-12 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49653 | 0.49653 | 0.49653 | 0.0 | 87.38 Neigh | 0.0062618 | 0.0062618 | 0.0062618 | 0.0 | 1.10 Comm | 0.016154 | 0.016154 | 0.016154 | 0.0 | 2.84 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.09 Other | | 0.04865 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4369 ave 4369 max 4369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 90602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90602 -410.44685 -410.44685 -23.362517 47.283127 -50.534219 -66.836458 -410.44685 0 90700 -410.44687 -410.44687 0.22352144 0.34594734 -0.069322596 0.39393958 -410.44687 0 90800 -410.44687 -410.44687 0.05476411 0.18936397 -0.039754727 0.014683088 -410.44687 0 90836 -410.44687 -410.44687 0.020296472 0.042298886 -0.022871282 0.041461812 -410.44687 0 Loop time of 0.241591 on 1 procs for 234 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.446845939 -410.446871845 -410.446871845 Force two-norm initial, final = 0.0845846 6.86774e-05 Force max component initial, final = 0.0571499 3.61663e-05 Final line search alpha, max atom move = 1 3.61663e-05 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20978 | 0.20978 | 0.20978 | 0.0 | 86.83 Neigh | 0.0041759 | 0.0041759 | 0.0041759 | 0.0 | 1.73 Comm | 0.0068102 | 0.0068102 | 0.0068102 | 0.0 | 2.82 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.01 Modify | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.09 Other | | 0.02056 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4362 ave 4362 max 4362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 90836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90836 -410.45276 -410.45276 -22.810122 49.562873 -51.777563 -66.215678 -410.45276 0 90900 -410.45278 -410.45278 0.2370948 3.3092072 0.77386667 -3.3717894 -410.45278 0 91000 -410.45278 -410.45278 -0.0025853657 0.0019157637 -0.010419881 0.00074802025 -410.45278 0 91097 -410.45278 -410.45278 2.0056143e-05 -0.00011905408 0.00010166419 7.7558322e-05 -410.45278 0 Loop time of 0.288728 on 1 procs for 261 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.452756332 -410.452781934 -410.452781934 Force two-norm initial, final = 0.0856795 1.62602e-07 Force max component initial, final = 0.056618 1.01791e-07 Final line search alpha, max atom move = 1 1.01791e-07 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24941 | 0.24941 | 0.24941 | 0.0 | 86.38 Neigh | 0.0057175 | 0.0057175 | 0.0057175 | 0.0 | 1.98 Comm | 0.0081389 | 0.0081389 | 0.0081389 | 0.0 | 2.82 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.09 Other | | 0.02517 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 91097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91097 -410.4586 -410.4586 -22.276528 51.507237 -52.931701 -65.405119 -410.4586 0 91100 -410.45861 -410.45861 11.192814 -15.563074 44.376588 4.7649267 -410.45861 0 91200 -410.45863 -410.45863 0.049565354 0.05844183 0.056556308 0.033697925 -410.45863 0 91300 -410.45863 -410.45863 0.00030105767 0.00090860088 0.0014045976 -0.0014100255 -410.45863 0 91400 -410.45863 -410.45863 0.00016387219 0.00018024648 0.00012147746 0.00018989264 -410.45863 0 91500 -410.45863 -410.45863 1.1455454e-07 1.2496689e-07 1.6107372e-07 5.7623011e-08 -410.45863 0 91540 -410.45863 -410.45863 8.591549e-09 -4.8838299e-08 -5.1092135e-09 7.9722159e-08 -410.45863 0 Loop time of 0.442471 on 1 procs for 443 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 = -410.458604326 -410.458629522 -410.458629522 Force two-norm initial, final = 0.0865184 8.23648e-11 Force max component initial, final = 0.0559239 6.81667e-11 Final line search alpha, max atom move = 1 6.81667e-11 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38749 | 0.38749 | 0.38749 | 0.0 | 87.57 Neigh | 0.0046012 | 0.0046012 | 0.0046012 | 0.0 | 1.04 Comm | 0.012224 | 0.012224 | 0.012224 | 0.0 | 2.76 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.09 Other | | 0.03764 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 91540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91540 -410.46436 -410.46436 -21.680874 53.284765 -54.059247 -64.268139 -410.46436 0 91600 -410.46439 -410.46439 0.14035884 -2.3190242 0.19010387 2.5499969 -410.46439 0 91700 -410.46439 -410.46439 0.36185756 0.48474693 0.27203286 0.32879287 -410.46439 0 91800 -410.46439 -410.46439 0.067487115 0.11990519 0.028339115 0.054217044 -410.46439 0 91900 -410.46439 -410.46439 0.0016139404 0.0009662268 0.0014283843 0.0024472101 -410.46439 0 92000 -410.46439 -410.46439 -1.8523975e-05 -1.1540761e-05 -1.8528563e-05 -2.5502602e-05 -410.46439 0 92100 -410.46439 -410.46439 -3.8497416e-09 -4.6988477e-09 -6.2871397e-10 -6.2216632e-09 -410.46439 0 92107 -410.46439 -410.46439 1.8925332e-08 2.2858967e-08 1.7125229e-08 1.67918e-08 -410.46439 0 Loop time of 0.611304 on 1 procs for 567 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.464363562 -410.464388119 -410.464388119 Force two-norm initial, final = 0.0871162 2.90749e-11 Force max component initial, final = 0.0549508 1.95437e-11 Final line search alpha, max atom move = 1 1.95437e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53688 | 0.53688 | 0.53688 | 0.0 | 87.82 Neigh | 0.0024948 | 0.0024948 | 0.0024948 | 0.0 | 0.41 Comm | 0.016706 | 0.016706 | 0.016706 | 0.0 | 2.73 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.10 Other | | 0.05449 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 92107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92107 -410.47001 -410.47001 -21.030738 54.874036 -55.131176 -62.835076 -410.47001 0 92200 -410.47003 -410.47003 2.3722423 2.7792335 1.9697209 2.3677726 -410.47003 0 92300 -410.47003 -410.47003 0.071574961 0.60669099 0.22312774 -0.61509385 -410.47003 0 92400 -410.47003 -410.47003 0.74010841 1.2927288 0.92977703 -0.00218061 -410.47003 0 92500 -410.47003 -410.47003 -0.056749941 0.067432672 0.10719086 -0.34487335 -410.47003 0 92600 -410.47003 -410.47003 -0.024073769 -0.018990966 0.040988003 -0.094218344 -410.47003 0 92700 -410.47003 -410.47003 -0.0049270681 -0.016984736 0.020571183 -0.018367652 -410.47003 0 92774 -410.47003 -410.47003 -0.012154417 -0.016249083 -0.012124798 -0.0080893705 -410.47003 0 Loop time of 0.684636 on 1 procs for 667 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.470006355 -410.470030082 -410.470030082 Force two-norm initial, final = 0.0874741 1.94266e-05 Force max component initial, final = 0.0537246 1.38922e-05 Final line search alpha, max atom move = 1 1.38922e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60153 | 0.60153 | 0.60153 | 0.0 | 87.86 Neigh | 0.0042124 | 0.0042124 | 0.0042124 | 0.0 | 0.62 Comm | 0.01868 | 0.01868 | 0.01868 | 0.0 | 2.73 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.09 Other | | 0.05947 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 92774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92774 -410.4755 -410.4755 -20.340042 56.248658 -56.15735 -61.111434 -410.4755 0 92800 -410.47552 -410.47552 -2.7442713 -10.473626 -0.42906129 2.6698732 -410.47552 0 92900 -410.47553 -410.47553 0.26219895 -0.44361897 0.36523927 0.86497656 -410.47553 0 93000 -410.47553 -410.47553 0.11128763 0.18221736 0.06283414 0.088811399 -410.47553 0 93100 -410.47553 -410.47553 0.20355226 0.26331712 0.14079493 0.20654472 -410.47553 0 93200 -410.47553 -410.47553 0.0075139342 0.0066898547 0.0070524229 0.008799525 -410.47553 0 93300 -410.47553 -410.47553 6.2138354e-08 -4.571495e-08 -1.6287665e-07 3.9500666e-07 -410.47553 0 93366 -410.47553 -410.47553 5.6628892e-09 3.8171742e-09 6.1424694e-09 7.0290241e-09 -410.47553 0 Loop time of 0.601639 on 1 procs for 592 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 = -410.47550398 -410.475526689 -410.475526689 Force two-norm initial, final = 0.0875923 9.90641e-12 Force max component initial, final = 0.05225 6.00988e-12 Final line search alpha, max atom move = 1 6.00988e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52874 | 0.52874 | 0.52874 | 0.0 | 87.88 Neigh | 0.0039849 | 0.0039849 | 0.0039849 | 0.0 | 0.66 Comm | 0.016486 | 0.016486 | 0.016486 | 0.0 | 2.74 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.09 Other | | 0.05175 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19702 ave 19702 max 19702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19702 Ave neighs/atom = 169.845 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 : 93366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93366 -410.48083 -410.48083 -19.558795 57.481921 -57.095074 -59.063231 -410.48083 0 93400 -410.48085 -410.48085 1.3008695 1.9969935 -1.4723781 3.3779931 -410.48085 0 93500 -410.48085 -410.48085 -1.2489074 0.11245251 -2.2258601 -1.6333146 -410.48085 0 93600 -410.48085 -410.48085 -0.80560753 -0.89828803 -1.1515749 -0.3669597 -410.48085 0 93700 -410.48085 -410.48085 -0.081261385 -0.29925495 0.11107763 -0.055606831 -410.48085 0 93800 -410.48085 -410.48085 0.0019897485 0.0015754686 0.0016378632 0.0027559137 -410.48085 0 93900 -410.48085 -410.48085 2.1663019e-05 2.8224179e-05 4.0705948e-05 -3.94107e-06 -410.48085 0 94000 -410.48085 -410.48085 1.0191643e-06 2.0340577e-06 -1.149373e-06 2.1728082e-06 -410.48085 0 94029 -410.48085 -410.48085 -5.4821746e-09 -7.0857862e-09 -5.8800046e-09 -3.4807329e-09 -410.48085 0 Loop time of 0.669255 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 = -410.480826707 -410.480848233 -410.480848233 Force two-norm initial, final = 0.0874747 3.47231e-11 Force max component initial, final = 0.0504979 1.08241e-11 Final line search alpha, max atom move = 1 1.08241e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58881 | 0.58881 | 0.58881 | 0.0 | 87.98 Neigh | 0.003902 | 0.003902 | 0.003902 | 0.0 | 0.58 Comm | 0.018232 | 0.018232 | 0.018232 | 0.0 | 2.72 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.10 Other | | 0.05753 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 94029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94029 -410.48594 -410.48594 -18.698132 58.577408 -57.972825 -56.698978 -410.48594 0 94100 -410.48596 -410.48596 -0.96072245 -2.7037295 -0.89156653 0.7131287 -410.48596 0 94200 -410.48596 -410.48596 -0.12618029 0.40750993 0.0048647646 -0.79091556 -410.48596 0 94300 -410.48596 -410.48596 -0.46972889 -0.41359915 -0.4498266 -0.54576093 -410.48596 0 94400 -410.48596 -410.48596 -0.078341287 -0.11409251 0.014608645 -0.13554 -410.48596 0 94500 -410.48596 -410.48596 -2.6722271e-05 -0.0019395965 0.0016596588 0.0001997709 -410.48596 0 94600 -410.48596 -410.48596 6.7274986e-06 4.8612419e-06 7.4769854e-06 7.8442684e-06 -410.48596 0 94666 -410.48596 -410.48596 2.9689085e-08 4.4871754e-08 3.2282992e-08 1.191251e-08 -410.48596 0 Loop time of 0.61765 on 1 procs for 637 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 = -410.485944067 -410.485964242 -410.485964242 Force two-norm initial, final = 0.0871509 6.62107e-11 Force max component initial, final = 0.0500818 3.83613e-11 Final line search alpha, max atom move = 1 3.83613e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54429 | 0.54429 | 0.54429 | 0.0 | 88.12 Neigh | 0.003552 | 0.003552 | 0.003552 | 0.0 | 0.58 Comm | 0.017013 | 0.017013 | 0.017013 | 0.0 | 2.75 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.09 Other | | 0.05211 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 94666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94666 -410.49082 -410.49082 -17.743534 59.5534 -58.776503 -54.007499 -410.49082 0 94700 -410.49084 -410.49084 1.578618 4.1094906 -2.0562893 2.6826528 -410.49084 0 94800 -410.49084 -410.49084 0.17133958 0.22075429 0.10350204 0.1897624 -410.49084 0 94900 -410.49084 -410.49084 0.00018190992 -0.0010557891 0.00041855386 0.001182965 -410.49084 0 94913 -410.49084 -410.49084 -0.005082142 -0.0044226255 -0.0070501239 -0.0037736765 -410.49084 0 Loop time of 0.243664 on 1 procs for 247 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.490824973 -410.490843653 -410.490843653 Force two-norm initial, final = 0.0866314 7.83421e-06 Force max component initial, final = 0.0509155 6.02769e-06 Final line search alpha, max atom move = 1 6.02769e-06 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21362 | 0.21362 | 0.21362 | 0.0 | 87.67 Neigh | 0.0025849 | 0.0025849 | 0.0025849 | 0.0 | 1.06 Comm | 0.0066204 | 0.0066204 | 0.0066204 | 0.0 | 2.72 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.10 Other | | 0.02055 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 94913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94913 -410.49544 -410.49544 -16.698696 60.402233 -59.508987 -50.989335 -410.49544 0 95000 -410.49545 -410.49545 -0.20982814 0.22197426 -0.5032105 -0.34824817 -410.49545 0 95100 -410.49545 -410.49545 -0.025555731 -0.12592828 -0.003429667 0.052690752 -410.49545 0 95200 -410.49545 -410.49545 -0.0061457194 -0.0096900904 -0.0012263233 -0.0075207445 -410.49545 0 95300 -410.49545 -410.49545 0.0010570955 0.0034582542 -0.0073463399 0.007059372 -410.49545 0 95400 -410.49545 -410.49545 -2.2720238e-08 -4.8806623e-10 -6.9286924e-08 1.6142774e-09 -410.49545 0 95459 -410.49545 -410.49545 -1.893931e-08 -2.6323071e-08 -1.5627794e-09 -2.8932079e-08 -410.49545 0 Loop time of 0.560687 on 1 procs for 546 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.495437865 -410.495454931 -410.495454931 Force two-norm initial, final = 0.0859308 3.37011e-11 Force max component initial, final = 0.0516405 2.47356e-11 Final line search alpha, max atom move = 1 2.47356e-11 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49154 | 0.49154 | 0.49154 | 0.0 | 87.67 Neigh | 0.0044 | 0.0044 | 0.0044 | 0.0 | 0.78 Comm | 0.01556 | 0.01556 | 0.01556 | 0.0 | 2.78 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.10 Other | | 0.04855 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19710 ave 19710 max 19710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19710 Ave neighs/atom = 169.914 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 : 95459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95459 -410.49975 -410.49975 -15.545907 61.134817 -60.145281 -47.627256 -410.49975 0 95500 -410.49977 -410.49977 0.33780254 -0.85217424 0.79981655 1.0657653 -410.49977 0 95600 -410.49977 -410.49977 -0.53282237 -0.80866221 -0.66912203 -0.12068287 -410.49977 0 95700 -410.49977 -410.49977 -0.2457447 -0.11547798 -0.36119125 -0.26056487 -410.49977 0 95800 -410.49977 -410.49977 -0.076490272 -0.026719894 -0.023509621 -0.1792413 -410.49977 0 95900 -410.49977 -410.49977 -0.0001414377 -0.0004803703 6.9410777e-05 -1.3353583e-05 -410.49977 0 96000 -410.49977 -410.49977 -6.9519119e-08 -7.5106596e-08 -5.6634264e-08 -7.6816496e-08 -410.49977 0 96100 -410.49977 -410.49977 1.6414421e-08 9.7874571e-09 1.2838602e-08 2.6617203e-08 -410.49977 0 96145 -410.49977 -410.49977 1.4831552e-08 2.3301491e-08 3.0397903e-09 1.8153374e-08 -410.49977 0 Loop time of 0.680341 on 1 procs for 686 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.499750847 -410.499766211 -410.499766211 Force two-norm initial, final = 0.0850544 2.6007e-11 Force max component initial, final = 0.0522661 1.99198e-11 Final line search alpha, max atom move = 1 1.99198e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60039 | 0.60039 | 0.60039 | 0.0 | 88.25 Neigh | 0.0025403 | 0.0025403 | 0.0025403 | 0.0 | 0.37 Comm | 0.018512 | 0.018512 | 0.018512 | 0.0 | 2.72 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.09 Other | | 0.05814 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 96145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96145 -410.50373 -410.50373 -14.299972 61.736172 -60.704359 -43.931731 -410.50373 0 96200 -410.50375 -410.50375 -0.41619451 1.5010601 -1.7295518 -1.0200918 -410.50375 0 96300 -410.50375 -410.50375 0.024781127 0.035101683 0.017945169 0.02129653 -410.50375 0 96400 -410.50375 -410.50375 -0.00081860861 -0.001227517 0.00020683663 -0.0014351455 -410.50375 0 96500 -410.50375 -410.50375 7.5538275e-06 7.9952914e-06 7.6804722e-06 6.9857189e-06 -410.50375 0 96600 -410.50375 -410.50375 -2.0657955e-08 3.7948588e-08 -1.3370644e-07 3.3783991e-08 -410.50375 0 96663 -410.50375 -410.50375 -3.3893941e-09 -5.070005e-09 -1.6230081e-09 -3.4751693e-09 -410.50375 0 Loop time of 0.517748 on 1 procs for 518 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.503731825 -410.503745434 -410.503745434 Force two-norm initial, final = 0.0840327 6.51809e-12 Force max component initial, final = 0.0527796 4.33416e-12 Final line search alpha, max atom move = 1 4.33416e-12 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4548 | 0.4548 | 0.4548 | 0.0 | 87.84 Neigh | 0.0035651 | 0.0035651 | 0.0035651 | 0.0 | 0.69 Comm | 0.014204 | 0.014204 | 0.014204 | 0.0 | 2.74 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.09 Other | | 0.04459 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19711 ave 19711 max 19711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19711 Ave neighs/atom = 169.922 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 : 96663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96663 -410.50735 -410.50735 -12.955024 62.20889 -61.176455 -39.897508 -410.50735 0 96700 -410.50736 -410.50736 0.47642858 1.7415844 -0.019120545 -0.29317813 -410.50736 0 96800 -410.50736 -410.50736 -0.0076174052 -0.067738689 0.0021371392 0.042749335 -410.50736 0 96900 -410.50736 -410.50736 -0.0014825591 -0.019601671 0.015124058 2.9934991e-05 -410.50736 0 97000 -410.50736 -410.50736 0.000758901 0.0079151285 -0.004139762 -0.0014986635 -410.50736 0 97100 -410.50736 -410.50736 5.404432e-07 -8.5967844e-08 -3.3754471e-06 5.0827446e-06 -410.50736 0 97200 -410.50736 -410.50736 6.7819631e-09 -4.3069516e-09 1.2374552e-08 1.2278289e-08 -410.50736 0 97222 -410.50736 -410.50736 -2.9033833e-08 -7.2615772e-08 -2.5106769e-08 1.0621041e-08 -410.50736 0 Loop time of 0.546174 on 1 procs for 559 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 = -410.507348678 -410.507360521 -410.507360521 Force two-norm initial, final = 0.0828878 6.69292e-11 Force max component initial, final = 0.0531831 6.20759e-11 Final line search alpha, max atom move = 1 6.20759e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48281 | 0.48281 | 0.48281 | 0.0 | 88.40 Neigh | 0.0012689 | 0.0012689 | 0.0012689 | 0.0 | 0.23 Comm | 0.01479 | 0.01479 | 0.01479 | 0.0 | 2.71 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.09 Other | | 0.04668 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19727 ave 19727 max 19727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19727 Ave neighs/atom = 170.06 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 : 97222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97222 -410.51057 -410.51057 -11.508014 62.553336 -61.558179 -35.519199 -410.51057 0 97300 -410.51058 -410.51058 0.015411615 -0.11039363 0.2169671 -0.060338629 -410.51058 0 97400 -410.51058 -410.51058 -0.00016099613 0.0048968439 0.0016000498 -0.0069798821 -410.51058 0 97500 -410.51058 -410.51058 5.9135667e-05 0.0019743949 -0.0023001429 0.00050315495 -410.51058 0 97600 -410.51058 -410.51058 7.1864733e-06 3.3759861e-05 -1.6232445e-05 4.0320044e-06 -410.51058 0 97699 -410.51058 -410.51058 -1.9792506e-08 -1.2633496e-08 -2.5516237e-08 -2.1227785e-08 -410.51058 0 Loop time of 0.465172 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 = -410.510569428 -410.510579539 -410.510579539 Force two-norm initial, final = 0.0816494 3.64803e-11 Force max component initial, final = 0.0534771 2.18147e-11 Final line search alpha, max atom move = 1 2.18147e-11 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41193 | 0.41193 | 0.41193 | 0.0 | 88.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012584 | 0.012584 | 0.012584 | 0.0 | 2.71 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.09 Other | | 0.04015 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19727 ave 19727 max 19727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19727 Ave neighs/atom = 170.06 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 : 97699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97699 -410.51336 -410.51336 -9.9601207 62.76796 -61.847629 -30.800693 -410.51336 0 97700 -410.51337 -410.51337 20.929407 26.771671 12.224411 23.792138 -410.51337 0 97800 -410.51337 -410.51337 0.85618147 1.3028145 1.2578309 0.0078989746 -410.51337 0 97900 -410.51337 -410.51337 0.31285471 -0.17485951 0.76282625 0.35059741 -410.51337 0 98000 -410.51337 -410.51337 0.2070523 0.2995992 -0.052773396 0.37433108 -410.51337 0 98100 -410.51337 -410.51337 0.00064169533 -0.00014487444 0.00041252483 0.0016574356 -410.51337 0 98158 -410.51337 -410.51337 0.00074623561 0.00044958245 0.00091003454 0.00087908983 -410.51337 0 Loop time of 0.466836 on 1 procs for 459 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.513362434 -410.513370896 -410.513370896 Force two-norm initial, final = 0.0803565 1.55633e-06 Force max component initial, final = 0.05366 7.78015e-07 Final line search alpha, max atom move = 1 7.78015e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41161 | 0.41161 | 0.41161 | 0.0 | 88.17 Neigh | 0.0016778 | 0.0016778 | 0.0016778 | 0.0 | 0.36 Comm | 0.012735 | 0.012735 | 0.012735 | 0.0 | 2.73 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.09 Other | | 0.04028 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19727 ave 19727 max 19727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19727 Ave neighs/atom = 170.06 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 : 98158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98158 -410.5157 -410.5157 -8.3082043 62.854785 -62.041442 -25.737956 -410.5157 0 98200 -410.5157 -410.5157 -0.055816486 2.425116 -0.8224477 -1.7701178 -410.5157 0 98300 -410.5157 -410.5157 -0.079827573 -0.25782743 0.010412582 0.0079321262 -410.5157 0 98400 -410.5157 -410.5157 0.069806776 -0.011497034 0.088765917 0.13215145 -410.5157 0 98500 -410.5157 -410.5157 0.010393834 -0.0078593553 0.058502902 -0.019462047 -410.5157 0 98600 -410.5157 -410.5157 -1.2829004e-07 1.2204298e-06 -2.1111542e-06 5.0585432e-07 -410.5157 0 98700 -410.5157 -410.5157 -1.3877199e-08 9.3277959e-10 -1.5976699e-08 -2.6587676e-08 -410.5157 0 98733 -410.5157 -410.5157 2.0422126e-09 -1.4921795e-09 1.6196047e-09 5.9992127e-09 -410.5157 0 Loop time of 0.582382 on 1 procs for 575 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.515696596 -410.51570355 -410.51570355 Force two-norm initial, final = 0.0790529 1.27419e-11 Force max component initial, final = 0.0537339 5.1287e-12 Final line search alpha, max atom move = 1 5.1287e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51382 | 0.51382 | 0.51382 | 0.0 | 88.23 Neigh | 0.0012631 | 0.0012631 | 0.0012631 | 0.0 | 0.22 Comm | 0.015877 | 0.015877 | 0.015877 | 0.0 | 2.73 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.10 Other | | 0.05073 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19719 ave 19719 max 19719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19719 Ave neighs/atom = 169.991 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 : 98733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98733 -410.51754 -410.51754 -6.5565655 62.810705 -62.140442 -20.33996 -410.51754 0 98800 -410.51755 -410.51755 -0.066703672 -0.051374125 -0.041813563 -0.10692333 -410.51755 0 98900 -410.51755 -410.51755 -0.0048802872 -0.021151236 0.029540449 -0.023030075 -410.51755 0 99000 -410.51755 -410.51755 -0.00056705305 0.0030737728 -0.0020444001 -0.0027305318 -410.51755 0 99100 -410.51755 -410.51755 -5.1864393e-08 -5.1376071e-08 -1.8120627e-09 -1.0240505e-07 -410.51755 0 99174 -410.51755 -410.51755 3.4429121e-09 3.1802331e-09 5.2491118e-09 1.8993915e-09 -410.51755 0 Loop time of 0.441988 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 = -410.517541574 -410.517547215 -410.517547215 Force two-norm initial, final = 0.0777929 8.81708e-12 Force max component initial, final = 0.0536958 4.48758e-12 Final line search alpha, max atom move = 1 4.48758e-12 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38969 | 0.38969 | 0.38969 | 0.0 | 88.17 Neigh | 0.0011373 | 0.0011373 | 0.0011373 | 0.0 | 0.26 Comm | 0.012173 | 0.012173 | 0.012173 | 0.0 | 2.75 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.10 Other | | 0.03847 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 99174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99174 -410.51887 -410.51887 -4.7036626 62.638651 -62.141025 -14.608614 -410.51887 0 99200 -410.51887 -410.51887 -0.16367059 -0.25608987 -0.25817808 0.023256177 -410.51887 0 99300 -410.51887 -410.51887 -0.074412123 -0.29017253 -0.030480052 0.097416213 -410.51887 0 99400 -410.51887 -410.51887 -0.062126057 -0.084350433 0.0017516125 -0.10377935 -410.51887 0 99500 -410.51887 -410.51887 0.0083846412 0.0091639996 -0.012603671 0.028593595 -410.51887 0 99510 -410.51887 -410.51887 -0.0029711713 -0.0030486632 -0.0039203303 -0.0019445204 -410.51887 0 Loop time of 0.33922 on 1 procs for 336 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.51886801 -410.518872599 -410.518872599 Force two-norm initial, final = 0.0766364 5.4661e-06 Force max component initial, final = 0.0535485 3.35157e-06 Final line search alpha, max atom move = 1 3.35157e-06 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29676 | 0.29676 | 0.29676 | 0.0 | 87.48 Neigh | 0.0036416 | 0.0036416 | 0.0036416 | 0.0 | 1.07 Comm | 0.0092995 | 0.0092995 | 0.0092995 | 0.0 | 2.74 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.10 Other | | 0.0291 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4354 ave 4354 max 4354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 99510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99510 -410.51965 -410.51965 -2.7545321 62.335277 -62.045808 -8.5530652 -410.51965 0 99600 -410.51965 -410.51965 0.097995167 -0.13438851 -0.12275607 0.55113008 -410.51965 0 99700 -410.51965 -410.51965 0.0059131069 -0.014892907 0.01170581 0.020926418 -410.51965 0 99731 -410.51965 -410.51965 -0.024017086 -0.030838553 -0.0063157097 -0.034896995 -410.51965 0 Loop time of 0.211902 on 1 procs for 221 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.519647773 -410.519651629 -410.519651629 Force two-norm initial, final = 0.0756508 4.08243e-05 Force max component initial, final = 0.0532889 2.98327e-05 Final line search alpha, max atom move = 1 2.98327e-05 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18637 | 0.18637 | 0.18637 | 0.0 | 87.95 Neigh | 0.0016208 | 0.0016208 | 0.0016208 | 0.0 | 0.76 Comm | 0.0058403 | 0.0058403 | 0.0058403 | 0.0 | 2.76 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.11 Other | | 0.01781 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19726 ave 19726 max 19726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19726 Ave neighs/atom = 170.052 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 : 99731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99731 -410.51985 -410.51985 -0.72943194 61.878677 -61.849765 -2.2172073 -410.51985 0 99800 -410.51986 -410.51986 0.084171903 -0.61598017 0.82782872 0.040667154 -410.51986 0 99900 -410.51986 -410.51986 0.0014031084 0.0023600644 0.00084152596 0.0010077349 -410.51986 0 100000 -410.51986 -410.51986 5.6476465e-05 0.00086536757 -0.00095980711 0.00026386894 -410.51986 0 100055 -410.51986 -410.51986 -7.6569874e-07 -2.3243655e-06 -4.2138441e-06 4.2411134e-06 -410.51986 0 Loop time of 0.325039 on 1 procs for 324 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.519854194 -410.519857703 -410.519857703 Force two-norm initial, final = 0.0748934 1.5429e-08 Force max component initial, final = 0.0528985 3.62562e-09 Final line search alpha, max atom move = 1 3.62562e-09 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28778 | 0.28778 | 0.28778 | 0.0 | 88.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088847 | 0.0088847 | 0.0088847 | 0.0 | 2.73 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.10 Other | | 0.02797 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19734 ave 19734 max 19734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19734 Ave neighs/atom = 170.121 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:01:43 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (0 0 0) to (4.42745 2.55619 121.053) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90327 5.11238 6.26136 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.99501 ghost atom cutoff = 7.99501 binsize = 3.99751, bins = 2 1 31 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) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -409.36278 -409.36278 4161.908 -1059.796 -1059.796 14605.316 -409.36278 0 100 -410.08744 -410.08744 92.980552 177.60362 -179.61 280.94804 -410.08744 0 200 -410.09482 -410.09482 -3.842564 20.1258 -8.9709208 -22.682571 -410.09482 0 300 -410.09572 -410.09572 -21.555993 -7.3906191 -14.852053 -42.425308 -410.09572 0 400 -410.37881 -410.37881 -550.89818 -1169.1605 -315.46463 -168.06945 -410.37881 0 500 -410.5014 -410.5014 58.835917 56.608326 -19.388278 139.2877 -410.5014 0 600 -410.55223 -410.55223 249.78292 272.70135 91.119201 385.52819 -410.55223 0 700 -410.56958 -410.56958 -27.987715 240.74526 -220.07229 -104.63611 -410.56958 0 800 -410.57427 -410.57427 80.596616 122.57142 -16.326176 135.54461 -410.57427 0 900 -410.57778 -410.57778 64.136028 46.61272 57.144926 88.650437 -410.57778 0 1000 -410.5826 -410.5826 -31.438967 -102.96311 -43.541563 52.187768 -410.5826 0 1100 -410.58428 -410.58428 -40.419227 -136.75876 46.737881 -31.236806 -410.58428 0 1200 -410.58629 -410.58629 -64.049156 -104.47261 27.141108 -114.81597 -410.58629 0 1300 -410.58824 -410.58824 91.608221 103.27887 123.54312 48.002669 -410.58824 0 1400 -410.58897 -410.58897 10.625313 9.9191379 9.1635124 12.79329 -410.58897 0 1500 -410.58916 -410.58916 14.325891 -31.354754 -33.47153 107.80396 -410.58916 0 1600 -410.58929 -410.58929 4.1527278 -21.772381 31.032791 3.1977734 -410.58929 0 1700 -410.58935 -410.58935 20.697098 34.735048 34.511023 -7.1547764 -410.58935 0 1800 -410.5894 -410.5894 -0.54969036 -6.9280603 4.3862536 0.89273559 -410.5894 0 1900 -410.58943 -410.58943 -1.7222115 2.536299 -6.9297862 -0.77314717 -410.58943 0 2000 -410.58944 -410.58944 -0.023972763 -0.1351077 0.031381948 0.031807459 -410.58944 0 2100 -410.58944 -410.58944 0.22059528 0.19836201 0.16981127 0.29361255 -410.58944 0 2200 -410.58944 -410.58944 0.16548856 -0.3605526 0.39865971 0.45835858 -410.58944 0 2300 -410.58944 -410.58944 0.015169009 -0.0032495612 0.019264363 0.029492226 -410.58944 0 2400 -410.58944 -410.58944 0.0047773834 -0.00068542643 0.0032202436 0.011797333 -410.58944 0 2423 -410.58944 -410.58944 -0.036440818 -0.036675316 -0.039634213 -0.033012924 -410.58944 0 Loop time of 3.32159 on 1 procs for 2423 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.362778674 -410.589438256 -410.589438256 Force two-norm initial, final = 13.8929 5.54831e-05 Force max component initial, final = 12.4889 3.38016e-05 Final line search alpha, max atom move = 1 3.38016e-05 Iterations, force evaluations = 2423 4841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3308 | 2.3308 | 2.3308 | 0.0 | 70.17 Neigh | 0.61617 | 0.61617 | 0.61617 | 0.0 | 18.55 Comm | 0.12 | 0.12 | 0.12 | 0.0 | 3.61 Output | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2541 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19707 ave 19707 max 19707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19707 Ave neighs/atom = 169.888 Neighbor list builds = 1082 Dangerous builds = 619 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2423 -409.29314 -409.29314 4321.1818 2221.8403 -4262.1013 15003.806 -409.29314 0 2500 -410.18715 -410.18715 -379.50852 444.51406 -1522.1651 -60.874571 -410.18715 0 2600 -410.4915 -410.4915 792.53296 -248.84621 1503.3218 1123.1233 -410.4915 0 2700 -410.55118 -410.55118 -262.65092 72.642439 -524.83257 -335.76264 -410.55118 0 2800 -410.57564 -410.57564 134.43557 -239.42462 -178.81099 821.54233 -410.57564 0 2900 -410.58035 -410.58035 104.43718 75.896741 126.21511 111.1997 -410.58035 0 3000 -410.58124 -410.58124 12.751784 36.615829 10.666938 -9.0274161 -410.58124 0 3100 -410.58148 -410.58148 24.719731 22.571661 5.4657404 46.12179 -410.58148 0 3200 -410.58213 -410.58213 27.00561 4.6197829 85.552003 -9.1549555 -410.58213 0 3300 -410.58232 -410.58232 7.9339264 28.713342 15.843915 -20.755478 -410.58232 0 3400 -410.58242 -410.58242 -0.89029521 -8.5788408 7.2529332 -1.344978 -410.58242 0 3500 -410.58247 -410.58247 11.213968 4.4334532 18.345633 10.862817 -410.58247 0 3600 -410.5825 -410.5825 0.15598793 -0.52597309 0.73167735 0.26225954 -410.5825 0 3700 -410.58251 -410.58251 14.000831 -25.338595 23.273077 44.068011 -410.58251 0 3800 -410.58252 -410.58252 -0.59070997 -1.1072685 -0.98200129 0.31713993 -410.58252 0 3900 -410.58252 -410.58252 1.6325679 2.5646143 -0.49676211 2.8298515 -410.58252 0 4000 -410.58252 -410.58252 0.56383894 0.50797311 0.55576847 0.62777525 -410.58252 0 4100 -410.58252 -410.58252 1.4113357 0.7260911 3.3929217 0.1149942 -410.58252 0 4200 -410.58252 -410.58252 -0.38756623 -1.7494607 -0.59906323 1.1858253 -410.58252 0 4300 -410.58252 -410.58252 -0.0056691352 -0.011842264 0.037141148 -0.042306289 -410.58252 0 4400 -410.58252 -410.58252 -0.018510912 0.0082567484 -0.021456502 -0.042332982 -410.58252 0 4500 -410.58252 -410.58252 -0.079161918 -0.18039446 0.075759922 -0.13285121 -410.58252 0 4599 -410.58252 -410.58252 0.027715949 0.024709851 0.008860627 0.049577368 -410.58252 0 Loop time of 2.4699 on 1 procs for 2176 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.293142062 -410.582521757 -410.582521757 Force two-norm initial, final = 14.7651 6.14502e-05 Force max component initial, final = 12.8284 4.23873e-05 Final line search alpha, max atom move = 1 4.23873e-05 Iterations, force evaluations = 2176 4349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9492 | 1.9492 | 1.9492 | 0.0 | 78.92 Neigh | 0.24014 | 0.24014 | 0.24014 | 0.0 | 9.72 Comm | 0.07903 | 0.07903 | 0.07903 | 0.0 | 3.20 Output | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2011 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19703 ave 19703 max 19703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19703 Ave neighs/atom = 169.853 Neighbor list builds = 490 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4599 -410.32732 -410.32732 918.51522 -1646.8397 2067.8208 2334.5646 -410.32732 0 4600 -410.33046 -410.33046 -1283.2263 -1936.0222 -772.59415 -1141.0626 -410.33046 0 4700 -410.35595 -410.35595 -12.181369 -7.8291347 5.2146746 -33.929648 -410.35595 0 4800 -410.356 -410.356 -13.026985 -11.735526 -7.7575767 -19.587852 -410.356 0 4900 -410.356 -410.356 -1.1471511 -1.9917935 -1.7139762 0.26431639 -410.356 0 5000 -410.356 -410.356 -0.010721339 0.081737955 0.018515493 -0.13241747 -410.356 0 5100 -410.356 -410.356 0.062080215 0.10986496 0.055125459 0.021250228 -410.356 0 5200 -410.356 -410.356 -1.2628567e-06 -2.181409e-05 3.2541218e-05 -1.4515698e-05 -410.356 0 5300 -410.356 -410.356 2.462974e-07 -4.3992006e-06 4.9206705e-06 2.1742229e-07 -410.356 0 5400 -410.356 -410.356 -7.032019e-09 -3.187245e-09 -1.1112393e-08 -6.7964185e-09 -410.356 0 5402 -410.356 -410.356 -3.7396771e-09 -1.7120851e-08 1.2862881e-10 5.7731909e-09 -410.356 0 Loop time of 0.856588 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.327323888 -410.35600411 -410.35600411 Force two-norm initial, final = 3.10214 1.62148e-11 Force max component initial, final = 1.99613 1.46679e-11 Final line search alpha, max atom move = 1 1.46679e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71821 | 0.71821 | 0.71821 | 0.0 | 83.84 Neigh | 0.040203 | 0.040203 | 0.040203 | 0.0 | 4.69 Comm | 0.025295 | 0.025295 | 0.025295 | 0.0 | 2.95 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.09 Other | | 0.07194 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5402 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5402 -410.35595 -410.35595 -0.032498959 0.57125081 -2.6568117 1.9880641 -410.35595 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 5402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5402 -410.35595 -410.35595 -0.032498959 0.57125081 -2.6568117 1.9880641 -410.35595 0 5500 -410.35595 -410.35595 -0.064411812 -0.19503568 -0.13501225 0.1368125 -410.35595 0 5595 -410.35595 -410.35595 0.026252796 -0.01443959 -0.016449385 0.10964736 -410.35595 0 Loop time of 0.205272 on 1 procs for 193 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.35594635 -410.355946445 -410.355946445 Force two-norm initial, final = 0.00321058 0.000114719 Force max component initial, final = 0.00227309 9.38108e-05 Final line search alpha, max atom move = 1 9.38108e-05 Iterations, force evaluations = 193 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18088 | 0.18088 | 0.18088 | 0.0 | 88.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005625 | 0.005625 | 0.005625 | 0.0 | 2.74 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.01 Modify | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.10 Other | | 0.01855 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5595 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5595 -410.35597 -410.35597 -0.64224605 0.089344398 -3.173066 1.1569835 -410.35597 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: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 5595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5595 -410.35597 -410.35597 -0.64224605 0.089344398 -3.173066 1.1569835 -410.35597 0 5600 -410.35597 -410.35597 0.20611424 0.24454241 0.18604264 0.18775766 -410.35597 0 5700 -410.35597 -410.35597 0.0011058286 -0.0014318786 0.00078436935 0.003964995 -410.35597 0 5800 -410.35597 -410.35597 0.00016706298 0.00020550927 6.7270539e-05 0.00022840914 -410.35597 0 5900 -410.35597 -410.35597 2.2027224e-05 2.5216217e-05 2.3263097e-05 1.7602357e-05 -410.35597 0 6000 -410.35597 -410.35597 -6.2757031e-06 -8.0969473e-06 -6.0363841e-06 -4.693778e-06 -410.35597 0 6074 -410.35597 -410.35597 -3.9364387e-09 -2.9746039e-09 1.39096e-09 -1.0225672e-08 -410.35597 0 Loop time of 0.481782 on 1 procs for 479 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355968969 -410.355969088 -410.355969088 Force two-norm initial, final = 0.00330837 1.00421e-11 Force max component initial, final = 0.00271478 8.74876e-12 Final line search alpha, max atom move = 1 8.74876e-12 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42552 | 0.42552 | 0.42552 | 0.0 | 88.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013232 | 0.013232 | 0.013232 | 0.0 | 2.75 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.10 Other | | 0.04246 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6074 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6074 -410.35595 -410.35595 0.41362694 0.0044791814 1.6410664 -0.40466477 -410.35595 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: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 6074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6074 -410.35595 -410.35595 0.41362694 0.0044791814 1.6410664 -0.40466477 -410.35595 0 6100 -410.35595 -410.35595 0.0079910141 -0.036353914 -0.014945195 0.075272152 -410.35595 0 6200 -410.35595 -410.35595 0.00063234607 0.00054739219 0.00054986056 0.00079978547 -410.35595 0 6280 -410.35595 -410.35595 2.1748503e-05 3.2573821e-05 1.1154333e-05 2.1517354e-05 -410.35595 0 Loop time of 0.209127 on 1 procs for 206 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355947741 -410.355947772 -410.355947772 Force two-norm initial, final = 0.00167156 4.03695e-08 Force max component initial, final = 0.00140405 2.78692e-08 Final line search alpha, max atom move = 1 2.78692e-08 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18474 | 0.18474 | 0.18474 | 0.0 | 88.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057154 | 0.0057154 | 0.0057154 | 0.0 | 2.73 Output | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.02 Modify | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.10 Other | | 0.01843 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6280 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6280 -410.35595 -410.35595 0.25519482 -0.11041693 1.5164645 -0.64046315 -410.35595 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 6280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6280 -410.35595 -410.35595 0.25519482 -0.11041693 1.5164645 -0.64046315 -410.35595 0 6300 -410.35595 -410.35595 -0.26448042 -0.22206369 -0.28424069 -0.28713687 -410.35595 0 6400 -410.35595 -410.35595 -4.6351054e-05 -0.0027780839 0.0023521165 0.00028691425 -410.35595 0 6427 -410.35595 -410.35595 -0.00051091896 -0.0010835906 -9.7708742e-06 -0.00043939545 -410.35595 0 Loop time of 0.163848 on 1 procs for 147 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355946418 -410.355946446 -410.355946446 Force two-norm initial, final = 0.0016148 1.02713e-06 Force max component initial, final = 0.00129744 9.27087e-07 Final line search alpha, max atom move = 1 9.27087e-07 Iterations, force evaluations = 147 294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14411 | 0.14411 | 0.14411 | 0.0 | 87.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044558 | 0.0044558 | 0.0044558 | 0.0 | 2.72 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.03 Modify | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.11 Other | | 0.01506 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6427 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6427 -410.35597 -410.35597 0.095681019 -0.22812158 1.3912469 -0.8760823 -410.35597 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: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 6427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6427 -410.35597 -410.35597 0.095681019 -0.22812158 1.3912469 -0.8760823 -410.35597 0 6500 -410.35597 -410.35597 -0.081271503 -0.13929721 -0.076261963 -0.028255341 -410.35597 0 6600 -410.35597 -410.35597 -0.0024616647 -0.0025409323 -0.0017068637 -0.0031371982 -410.35597 0 6700 -410.35597 -410.35597 -8.2577647e-06 -1.5564617e-05 -1.1261283e-05 2.052606e-06 -410.35597 0 6722 -410.35597 -410.35597 -1.7553814e-05 3.1599439e-05 -6.5589424e-05 -1.8671458e-05 -410.35597 0 Loop time of 0.272777 on 1 procs for 295 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355965172 -410.355965197 -410.355965197 Force two-norm initial, final = 0.00159814 6.69259e-08 Force max component initial, final = 0.00119031 5.61162e-08 Final line search alpha, max atom move = 1 5.61162e-08 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24219 | 0.24219 | 0.24219 | 0.0 | 88.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073967 | 0.0073967 | 0.0073967 | 0.0 | 2.71 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.10 Other | | 0.02288 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6722 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6722 -410.35595 -410.35595 -0.028641142 0.12732285 -0.67996265 0.46671638 -410.35595 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: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 6722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6722 -410.35595 -410.35595 -0.028641142 0.12732285 -0.67996265 0.46671638 -410.35595 0 6800 -410.35595 -410.35595 0.0020646142 -0.0044133592 -0.0015349474 0.012142149 -410.35595 0 6879 -410.35595 -410.35595 0.0069720724 0.023685762 -0.0025976948 -0.00017185002 -410.35595 0 Loop time of 0.155974 on 1 procs for 157 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.3559533 -410.355953306 -410.355953306 Force two-norm initial, final = 0.000799874 2.08337e-05 Force max component initial, final = 0.000581755 2.02648e-05 Final line search alpha, max atom move = 1 2.02648e-05 Iterations, force evaluations = 157 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13801 | 0.13801 | 0.13801 | 0.0 | 88.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042169 | 0.0042169 | 0.0042169 | 0.0 | 2.70 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.10 Other | | 0.01358 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6879 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6879 -410.35595 -410.35595 -0.060520883 0.12302282 -0.71377399 0.40918853 -410.35595 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: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 6879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6879 -410.35595 -410.35595 -0.060520883 0.12302282 -0.71377399 0.40918853 -410.35595 0 6900 -410.35595 -410.35595 -0.0023504608 -0.015257471 -0.0036220446 0.011828133 -410.35595 0 7000 -410.35595 -410.35595 -0.00021908843 -0.00042336449 6.8676868e-05 -0.00030257766 -410.35595 0 7100 -410.35595 -410.35595 1.1344234e-05 1.5607119e-05 9.9941824e-06 8.431401e-06 -410.35595 0 7200 -410.35595 -410.35595 -1.8245509e-07 -2.2698911e-07 -3.8122245e-07 6.084628e-08 -410.35595 0 7250 -410.35595 -410.35595 -1.5506178e-08 -1.3175184e-08 -1.5503527e-08 -1.7839823e-08 -410.35595 0 Loop time of 0.37263 on 1 procs for 371 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355946439 -410.355946446 -410.355946446 Force two-norm initial, final = 0.000803668 2.74878e-11 Force max component initial, final = 0.000610683 1.52632e-11 Final line search alpha, max atom move = 1 1.52632e-11 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32932 | 0.32932 | 0.32932 | 0.0 | 88.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010175 | 0.010175 | 0.010175 | 0.0 | 2.73 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.09 Other | | 0.03271 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7250 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7250 -410.35594 -410.35594 -0.10756077 0.069645249 -0.74244728 0.35011971 -410.35594 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 7250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7250 -410.35594 -410.35594 -0.10756077 0.069645249 -0.74244728 0.35011971 -410.35594 0 7300 -410.35594 -410.35594 -0.00043298638 0.015743075 -0.011250901 -0.0057911326 -410.35594 0 7400 -410.35594 -410.35594 -1.612179e-05 -4.7006977e-05 -1.7906959e-05 1.6548567e-05 -410.35594 0 7500 -410.35594 -410.35594 -4.5378334e-07 4.3472835e-06 4.2957914e-06 -1.0004425e-05 -410.35594 0 7600 -410.35594 -410.35594 -6.2896699e-09 7.4871832e-08 -3.7763348e-08 -5.5977494e-08 -410.35594 0 7679 -410.35594 -410.35594 -1.388329e-10 -2.8162982e-09 -1.6676898e-09 4.0674893e-09 -410.35594 0 Loop time of 0.43558 on 1 procs for 429 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355944598 -410.355944605 -410.355944605 Force two-norm initial, final = 0.000803362 7.8168e-12 Force max component initial, final = 0.000635215 3.48002e-12 Final line search alpha, max atom move = 1 3.48002e-12 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38478 | 0.38478 | 0.38478 | 0.0 | 88.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011951 | 0.011951 | 0.011951 | 0.0 | 2.74 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.09 Other | | 0.03834 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7679 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7679 -410.35595 -410.35595 -0.14754491 0.040296705 -0.77380057 0.29086913 -410.35595 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 7679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7679 -410.35595 -410.35595 -0.14754491 0.040296705 -0.77380057 0.29086913 -410.35595 0 7700 -410.35595 -410.35595 0.0024193163 -0.00062333421 -0.00028704807 0.0081683312 -410.35595 0 7800 -410.35595 -410.35595 -0.0056307569 -0.0069570414 -0.005955404 -0.0039798251 -410.35595 0 7900 -410.35595 -410.35595 3.879725e-07 -1.3271813e-06 3.9418275e-06 -1.4507287e-06 -410.35595 0 8000 -410.35595 -410.35595 -1.0727978e-08 -1.4266699e-08 3.2557631e-08 -5.0474867e-08 -410.35595 0 8002 -410.35595 -410.35595 1.0579818e-07 1.476221e-07 7.4363393e-08 9.5409043e-08 -410.35595 0 Loop time of 0.320345 on 1 procs for 323 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355947765 -410.355947772 -410.355947772 Force two-norm initial, final = 0.000812652 1.66678e-10 Force max component initial, final = 0.00066204 1.26301e-10 Final line search alpha, max atom move = 1 1.26301e-10 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2833 | 0.2833 | 0.2833 | 0.0 | 88.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086794 | 0.0086794 | 0.0086794 | 0.0 | 2.71 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.10 Other | | 0.02797 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8002 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8002 -410.35595 -410.35595 0.078689644 -0.01668761 0.39083885 -0.13808231 -410.35595 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 8002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8002 -410.35595 -410.35595 0.078689644 -0.01668761 0.39083885 -0.13808231 -410.35595 0 8100 -410.35595 -410.35595 -9.1614783e-05 -0.00014358087 -0.00012692901 -4.3344706e-06 -410.35595 0 8200 -410.35595 -410.35595 5.412086e-08 4.5611234e-08 4.8580468e-08 6.8170879e-08 -410.35595 0 8212 -410.35595 -410.35595 7.3746564e-09 7.8060429e-08 -2.298517e-08 -3.2951289e-08 -410.35595 0 Loop time of 0.210254 on 1 procs for 210 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355945561 -410.355945563 -410.355945563 Force two-norm initial, final = 0.000407915 8.37602e-11 Force max component initial, final = 0.00033439 6.67861e-11 Final line search alpha, max atom move = 1 6.67861e-11 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18561 | 0.18561 | 0.18561 | 0.0 | 88.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058002 | 0.0058002 | 0.0058002 | 0.0 | 2.76 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.02 Modify | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.10 Other | | 0.01859 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8212 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8212 -410.35594 -410.35594 0.068878723 -0.023730554 0.38301523 -0.15264851 -410.35594 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 8212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8212 -410.35594 -410.35594 0.068878723 -0.023730554 0.38301523 -0.15264851 -410.35594 0 8300 -410.35594 -410.35594 0.00080690821 -0.0020146822 -0.00010468865 0.0045400955 -410.35594 0 8400 -410.35594 -410.35594 3.1925342e-07 6.3870329e-08 1.6864885e-07 7.2524108e-07 -410.35594 0 8477 -410.35594 -410.35594 3.6243484e-09 1.1192638e-08 2.6447336e-09 -2.9643268e-09 -410.35594 0 Loop time of 0.282653 on 1 procs for 265 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355944603 -410.355944605 -410.355944605 Force two-norm initial, final = 0.000404912 1.09234e-11 Force max component initial, final = 0.000327696 9.57608e-12 Final line search alpha, max atom move = 1 9.57608e-12 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24851 | 0.24851 | 0.24851 | 0.0 | 87.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078182 | 0.0078182 | 0.0078182 | 0.0 | 2.77 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.11 Other | | 0.02598 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8477 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8477 -410.35594 -410.35594 0.058894128 -0.031040104 0.37516757 -0.16744508 -410.35594 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 8477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8477 -410.35594 -410.35594 0.058894128 -0.031040104 0.37516757 -0.16744508 -410.35594 0 8500 -410.35594 -410.35594 -0.00025662871 -0.0006594565 -0.00070425369 0.00059382406 -410.35594 0 8600 -410.35594 -410.35594 -2.8923024e-05 -2.5866376e-05 -2.5180348e-05 -3.5722348e-05 -410.35594 0 8700 -410.35594 -410.35594 1.0378981e-08 -6.4525789e-08 9.8344512e-08 -2.6817812e-09 -410.35594 0 8745 -410.35594 -410.35594 -4.5696554e-08 -4.3904383e-08 -7.845196e-08 -1.473332e-08 -410.35594 0 Loop time of 0.259723 on 1 procs for 268 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355944897 -410.355944898 -410.355944898 Force two-norm initial, final = 0.000402577 8.01302e-11 Force max component initial, final = 0.000320982 6.71211e-11 Final line search alpha, max atom move = 1 6.71211e-11 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22996 | 0.22996 | 0.22996 | 0.0 | 88.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070796 | 0.0070796 | 0.0070796 | 0.0 | 2.73 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.09 Other | | 0.02239 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8745 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8745 -410.35594 -410.35594 -0.028182893 0.01644252 -0.18659859 0.085607388 -410.35594 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: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 8745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8745 -410.35594 -410.35594 -0.028182893 0.01644252 -0.18659859 0.085607388 -410.35594 0 8800 -410.35594 -410.35594 -6.4380537e-05 -0.00019007171 -0.00032162529 0.00031855539 -410.35594 0 8900 -410.35594 -410.35594 -3.6936965e-08 -1.4698877e-08 1.0975248e-07 -2.058645e-07 -410.35594 0 8993 -410.35594 -410.35594 -3.9670882e-09 2.9321938e-09 -4.1431053e-09 -1.0690353e-08 -410.35594 0 Loop time of 0.239327 on 1 procs for 248 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 = -410.355944594 -410.355944595 -410.355944595 Force two-norm initial, final = 0.00020105 1.87535e-11 Force max component initial, final = 0.000159648 9.14634e-12 Final line search alpha, max atom move = 1 9.14634e-12 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21174 | 0.21174 | 0.21174 | 0.0 | 88.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065391 | 0.0065391 | 0.0065391 | 0.0 | 2.73 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.01 Modify | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.10 Other | | 0.02078 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8993 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8993 -410.35594 -410.35594 -0.030707855 0.014565601 -0.18855662 0.081867459 -410.35594 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 8993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8993 -410.35594 -410.35594 -0.030707855 0.014565601 -0.18855662 0.081867459 -410.35594 0 9000 -410.35594 -410.35594 0.0015081367 8.3891287e-06 0.0046811255 -0.00016510464 -410.35594 0 9100 -410.35594 -410.35594 8.1762774e-06 5.9755592e-05 -6.9078135e-05 3.3851375e-05 -410.35594 0 9200 -410.35594 -410.35594 5.7975863e-09 -4.0115715e-08 8.3209073e-08 -2.57006e-08 -410.35594 0 9247 -410.35594 -410.35594 -6.9471665e-09 -1.9366043e-08 -1.3550212e-08 1.2074756e-08 -410.35594 0 Loop time of 0.254092 on 1 procs for 254 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355944604 -410.355944605 -410.355944605 Force two-norm initial, final = 0.000201543 2.62461e-11 Force max component initial, final = 0.000161323 1.6569e-11 Final line search alpha, max atom move = 1 1.6569e-11 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22439 | 0.22439 | 0.22439 | 0.0 | 88.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069842 | 0.0069842 | 0.0069842 | 0.0 | 2.75 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.10 Other | | 0.0224 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9247 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9247 -410.35594 -410.35594 0.015666195 -0.0070584126 0.094524612 -0.040467616 -410.35594 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 9247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9247 -410.35594 -410.35594 0.015666195 -0.0070584126 0.094524612 -0.040467616 -410.35594 0 9265 -410.35594 -410.35594 0.00028256727 0.00015869976 0.00024068223 0.00044831982 -410.35594 0 Loop time of 0.018172 on 1 procs for 18 steps with 116 atoms 110.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.35594456 -410.355944561 -410.355944561 Force two-norm initial, final = 0.000100841 2.0946e-06 Force max component initial, final = 8.08723e-05 7.56869e-07 Final line search alpha, max atom move = 1 7.56869e-07 Iterations, force evaluations = 18 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01607 | 0.01607 | 0.01607 | 0.0 | 88.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.09 Other | | 0.001599 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9265 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9265 -410.35594 -410.35594 0.015325645 -0.0073557516 0.094275869 -0.040943183 -410.35594 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 9265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9265 -410.35594 -410.35594 0.015325645 -0.0073557516 0.094275869 -0.040943183 -410.35594 0 9300 -410.35594 -410.35594 -0.00046272558 -0.00045521389 -0.00063620513 -0.00029675771 -410.35594 0 9400 -410.35594 -410.35594 -2.8760842e-08 -2.4414115e-07 2.7266161e-07 -1.1480298e-07 -410.35594 0 9473 -410.35594 -410.35594 -2.6070992e-09 -5.4452248e-09 -1.2673913e-09 -1.1086815e-09 -410.35594 0 Loop time of 0.208514 on 1 procs for 208 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355944595 -410.355944595 -410.355944595 Force two-norm initial, final = 0.000100875 2.10287e-11 Force max component initial, final = 8.06595e-05 4.65877e-12 Final line search alpha, max atom move = 1 4.65877e-12 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18431 | 0.18431 | 0.18431 | 0.0 | 88.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057392 | 0.0057392 | 0.0057392 | 0.0 | 2.75 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.03 Modify | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.10 Other | | 0.01821 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9473 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9473 -410.35594 -410.35594 -0.0074435757 0.0038132523 -0.046956179 0.020812199 -410.35594 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: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 9473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9473 -410.35594 -410.35594 -0.0074435757 0.0038132523 -0.046956179 0.020812199 -410.35594 0 9500 -410.35594 -410.35594 -0.0034468787 -0.0041766506 -0.0026091085 -0.003554877 -410.35594 0 9600 -410.35594 -410.35594 -1.1523364e-08 -1.5683718e-07 -8.8594037e-08 2.1086113e-07 -410.35594 0 9674 -410.35594 -410.35594 -2.7237587e-09 -2.3897306e-09 6.4036961e-09 -1.2185241e-08 -410.35594 0 Loop time of 0.192781 on 1 procs for 201 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355944568 -410.355944568 -410.355944568 Force two-norm initial, final = 5.03368e-05 1.31405e-11 Force max component initial, final = 4.01743e-05 1.04253e-11 Final line search alpha, max atom move = 1 1.04253e-11 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17074 | 0.17074 | 0.17074 | 0.0 | 88.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052509 | 0.0052509 | 0.0052509 | 0.0 | 2.72 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.02 Modify | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.10 Other | | 0.01656 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9674 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9674 -410.35594 -410.35594 -0.0075991183 0.0036993506 -0.047078175 0.02058147 -410.35594 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 9674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9674 -410.35594 -410.35594 -0.0075991183 0.0036993506 -0.047078175 0.02058147 -410.35594 0 9700 -410.35594 -410.35594 7.4792799e-06 0.00028869683 -5.4921643e-05 -0.00021133734 -410.35594 0 9800 -410.35594 -410.35594 -1.2949954e-06 -1.3417125e-06 -1.3342818e-06 -1.2089918e-06 -410.35594 0 9900 -410.35594 -410.35594 1.2343078e-08 1.0271304e-08 1.0004525e-08 1.6753406e-08 -410.35594 0 9972 -410.35594 -410.35594 1.0526815e-09 -1.8248911e-10 2.4290329e-09 9.1150069e-10 -410.35594 0 Loop time of 0.325043 on 1 procs for 298 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355944561 -410.355944561 -410.355944561 Force two-norm initial, final = 5.03691e-05 3.45056e-12 Force max component initial, final = 4.02786e-05 2.07821e-12 Final line search alpha, max atom move = 1 2.07821e-12 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2861 | 0.2861 | 0.2861 | 0.0 | 88.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089858 | 0.0089858 | 0.0089858 | 0.0 | 2.76 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.10 Other | | 0.02957 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9972 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9972 -410.35594 -410.35594 -0.0077546304 0.0035858153 -0.047200464 0.020350758 -410.35594 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 9972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9972 -410.35594 -410.35594 -0.0077546304 0.0035858153 -0.047200464 0.020350758 -410.35594 0 10000 -410.35594 -410.35594 0.00080371523 0.00080392116 0.00082818232 0.0007790422 -410.35594 0 10100 -410.35594 -410.35594 -2.3891318e-09 -2.4514165e-08 7.9997236e-09 9.3470457e-09 -410.35594 0 10182 -410.35594 -410.35594 -1.6973342e-09 -5.1190218e-09 4.4193573e-09 -4.3923379e-09 -410.35594 0 Loop time of 0.211568 on 1 procs for 210 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355944573 -410.355944573 -410.355944573 Force two-norm initial, final = 5.04028e-05 1.03986e-11 Force max component initial, final = 4.03833e-05 4.37968e-12 Final line search alpha, max atom move = 1 4.37968e-12 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18674 | 0.18674 | 0.18674 | 0.0 | 88.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058846 | 0.0058846 | 0.0058846 | 0.0 | 2.78 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.02 Modify | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.11 Other | | 0.01868 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10182 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10182 -410.35594 -410.35594 0.0038968651 -0.0017788844 0.023615682 -0.010146202 -410.35594 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: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 10182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10182 -410.35594 -410.35594 0.0038968651 -0.0017788844 0.023615682 -0.010146202 -410.35594 0 10200 -410.35594 -410.35594 -0.0023947473 -0.0022528363 -0.0023831114 -0.0025482944 -410.35594 0 10300 -410.35594 -410.35594 -2.4979722e-08 6.8752938e-07 -8.5980567e-07 9.7337128e-08 -410.35594 0 10316 -410.35594 -410.35594 -8.3137031e-08 -1.316278e-07 5.942149e-09 -1.2372544e-07 -410.35594 0 Loop time of 0.127094 on 1 procs for 134 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 = -410.355944564 -410.355944564 -410.355944564 Force two-norm initial, final = 2.52057e-05 2.26967e-10 Force max component initial, final = 2.02048e-05 1.12617e-10 Final line search alpha, max atom move = 1 1.12617e-10 Iterations, force evaluations = 134 268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1128 | 0.1128 | 0.1128 | 0.0 | 88.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034096 | 0.0034096 | 0.0034096 | 0.0 | 2.68 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.03 Modify | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.09 Other | | 0.01074 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10316 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10316 -410.35594 -410.35594 0.0038577638 -0.0018075242 0.023584992 -0.010204176 -410.35594 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: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 10316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10316 -410.35594 -410.35594 0.0038577638 -0.0018075242 0.023584992 -0.010204176 -410.35594 0 10336 -410.35594 -410.35594 1.5736932e-06 -0.00021480338 0.00020912602 1.0398441e-05 -410.35594 0 Loop time of 0.021451 on 1 procs for 20 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355944561 -410.355944561 -410.355944561 Force two-norm initial, final = 2.51972e-05 5.09377e-07 Force max component initial, final = 2.01786e-05 1.83779e-07 Final line search alpha, max atom move = 1 1.83779e-07 Iterations, force evaluations = 20 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019027 | 0.019027 | 0.019027 | 0.0 | 88.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 2.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0504e-05 | 2.0504e-05 | 2.0504e-05 | 0.0 | 0.10 Other | | 0.001825 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10336 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10336 -410.35594 -410.35594 0.0038204831 -0.0020506345 0.023763445 -0.010251361 -410.35594 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 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 : 10336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10336 -410.35594 -410.35594 0.0038204831 -0.0020506345 0.023763445 -0.010251361 -410.35594 0 10400 -410.35594 -410.35594 -6.8193178e-05 0.00043621903 -1.9322089e-05 -0.00062147647 -410.35594 0 10500 -410.35594 -410.35594 -2.7240885e-09 -2.1143075e-08 4.170415e-08 -2.873334e-08 -410.35594 0 10528 -410.35594 -410.35594 8.4152233e-09 1.562352e-08 1.0475172e-08 -8.5302161e-10 -410.35594 0 Loop time of 0.192904 on 1 procs for 192 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355944562 -410.355944562 -410.355944562 Force two-norm initial, final = 2.53283e-05 2.85229e-11 Force max component initial, final = 2.03313e-05 1.3367e-11 Final line search alpha, max atom move = 1 1.3367e-11 Iterations, force evaluations = 192 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17044 | 0.17044 | 0.17044 | 0.0 | 88.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053711 | 0.0053711 | 0.0053711 | 0.0 | 2.78 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.10 Other | | 0.01685 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4381 ave 4381 max 4381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19670 ave 19670 max 19670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19670 Ave neighs/atom = 169.569 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:11 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (0 0 0) to (4.42745 2.55619 121.053) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90327 5.11238 6.26136 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.99501 ghost atom cutoff = 7.99501 binsize = 3.99751, bins = 2 1 31 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) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -409.36278 -409.36278 4161.908 -1059.796 -1059.796 14605.316 -409.36278 0 100 -410.08744 -410.08744 92.980552 177.60362 -179.61 280.94804 -410.08744 0 200 -410.09482 -410.09482 -3.842564 20.1258 -8.9709208 -22.682571 -410.09482 0 300 -410.09572 -410.09572 -21.555993 -7.3906191 -14.852053 -42.425308 -410.09572 0 400 -410.37881 -410.37881 -550.89818 -1169.1605 -315.46463 -168.06945 -410.37881 0 500 -410.5014 -410.5014 58.835917 56.608326 -19.388278 139.2877 -410.5014 0 600 -410.55223 -410.55223 249.78292 272.70135 91.119201 385.52819 -410.55223 0 700 -410.56958 -410.56958 -27.987715 240.74526 -220.07229 -104.63611 -410.56958 0 800 -410.57427 -410.57427 80.596616 122.57142 -16.326176 135.54461 -410.57427 0 900 -410.57778 -410.57778 64.136028 46.61272 57.144926 88.650437 -410.57778 0 1000 -410.5826 -410.5826 -31.438967 -102.96311 -43.541563 52.187768 -410.5826 0 1100 -410.58428 -410.58428 -40.419227 -136.75876 46.737881 -31.236806 -410.58428 0 1200 -410.58629 -410.58629 -64.049156 -104.47261 27.141108 -114.81597 -410.58629 0 1300 -410.58824 -410.58824 91.608221 103.27887 123.54312 48.002669 -410.58824 0 1400 -410.58897 -410.58897 10.625313 9.9191379 9.1635124 12.79329 -410.58897 0 1500 -410.58916 -410.58916 14.325891 -31.354754 -33.47153 107.80396 -410.58916 0 1600 -410.58929 -410.58929 4.1527278 -21.772381 31.032791 3.1977734 -410.58929 0 1700 -410.58935 -410.58935 20.697098 34.735048 34.511023 -7.1547764 -410.58935 0 1800 -410.5894 -410.5894 -0.54969036 -6.9280603 4.3862536 0.89273559 -410.5894 0 1900 -410.58943 -410.58943 -1.7222115 2.536299 -6.9297862 -0.77314717 -410.58943 0 2000 -410.58944 -410.58944 -0.023972763 -0.1351077 0.031381948 0.031807459 -410.58944 0 2100 -410.58944 -410.58944 0.22059528 0.19836201 0.16981127 0.29361255 -410.58944 0 2200 -410.58944 -410.58944 0.16548856 -0.3605526 0.39865971 0.45835858 -410.58944 0 2300 -410.58944 -410.58944 0.015169009 -0.0032495612 0.019264363 0.029492226 -410.58944 0 2400 -410.58944 -410.58944 0.0047773834 -0.00068542643 0.0032202436 0.011797333 -410.58944 0 2423 -410.58944 -410.58944 -0.036440818 -0.036675316 -0.039634213 -0.033012924 -410.58944 0 Loop time of 3.48746 on 1 procs for 2423 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.362778674 -410.589438256 -410.589438256 Force two-norm initial, final = 13.8929 5.54831e-05 Force max component initial, final = 12.4889 3.38016e-05 Final line search alpha, max atom move = 1 3.38016e-05 Iterations, force evaluations = 2423 4841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4628 | 2.4628 | 2.4628 | 0.0 | 70.62 Neigh | 0.6213 | 0.6213 | 0.6213 | 0.0 | 17.82 Comm | 0.12634 | 0.12634 | 0.12634 | 0.0 | 3.62 Output | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2765 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4375 ave 4375 max 4375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19707 ave 19707 max 19707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19707 Ave neighs/atom = 169.888 Neighbor list builds = 1082 Dangerous builds = 619 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2423 -409.29314 -409.29314 4321.1818 2221.8403 -4262.1013 15003.806 -409.29314 0 2500 -410.18715 -410.18715 -379.50852 444.51406 -1522.1651 -60.874571 -410.18715 0 2600 -410.4915 -410.4915 792.53296 -248.84621 1503.3218 1123.1233 -410.4915 0 2700 -410.55118 -410.55118 -262.65092 72.642439 -524.83257 -335.76264 -410.55118 0 2800 -410.57564 -410.57564 134.43557 -239.42462 -178.81099 821.54233 -410.57564 0 2900 -410.58035 -410.58035 104.43718 75.896741 126.21511 111.1997 -410.58035 0 3000 -410.58124 -410.58124 12.751784 36.615829 10.666938 -9.0274161 -410.58124 0 3100 -410.58148 -410.58148 24.719731 22.571661 5.4657404 46.12179 -410.58148 0 3200 -410.58213 -410.58213 27.00561 4.6197829 85.552003 -9.1549555 -410.58213 0 3300 -410.58232 -410.58232 7.9339264 28.713342 15.843915 -20.755478 -410.58232 0 3400 -410.58242 -410.58242 -0.89029521 -8.5788408 7.2529332 -1.344978 -410.58242 0 3500 -410.58247 -410.58247 11.213968 4.4334532 18.345633 10.862817 -410.58247 0 3600 -410.5825 -410.5825 0.15598793 -0.52597309 0.73167735 0.26225954 -410.5825 0 3700 -410.58251 -410.58251 14.000831 -25.338595 23.273077 44.068011 -410.58251 0 3800 -410.58252 -410.58252 -0.59070997 -1.1072685 -0.98200129 0.31713993 -410.58252 0 3900 -410.58252 -410.58252 1.6325679 2.5646143 -0.49676211 2.8298515 -410.58252 0 4000 -410.58252 -410.58252 0.56383894 0.50797311 0.55576847 0.62777525 -410.58252 0 4100 -410.58252 -410.58252 1.4113357 0.7260911 3.3929217 0.1149942 -410.58252 0 4200 -410.58252 -410.58252 -0.38756623 -1.7494607 -0.59906323 1.1858253 -410.58252 0 4300 -410.58252 -410.58252 -0.0056691352 -0.011842264 0.037141148 -0.042306289 -410.58252 0 4400 -410.58252 -410.58252 -0.018510912 0.0082567484 -0.021456502 -0.042332982 -410.58252 0 4500 -410.58252 -410.58252 -0.079161918 -0.18039446 0.075759922 -0.13285121 -410.58252 0 4599 -410.58252 -410.58252 0.027715949 0.024709851 0.008860627 0.049577368 -410.58252 0 Loop time of 2.85457 on 1 procs for 2176 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.293142062 -410.582521757 -410.582521757 Force two-norm initial, final = 14.7651 6.14502e-05 Force max component initial, final = 12.8284 4.23873e-05 Final line search alpha, max atom move = 1 4.23873e-05 Iterations, force evaluations = 2176 4349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2317 | 2.2317 | 2.2317 | 0.0 | 78.18 Neigh | 0.2816 | 0.2816 | 0.2816 | 0.0 | 9.87 Comm | 0.093135 | 0.093135 | 0.093135 | 0.0 | 3.26 Output | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2477 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19703 ave 19703 max 19703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19703 Ave neighs/atom = 169.853 Neighbor list builds = 490 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4599 -410.51964 -410.51964 -245.75257 -161.77586 -171.2391 -404.24276 -410.51964 0 4600 -410.51967 -410.51967 25.436243 76.68654 69.948536 -70.326346 -410.51967 0 4700 -410.52 -410.52 1.651091 3.2535019 0.49569772 1.2040733 -410.52 0 4800 -410.52 -410.52 0.24069659 0.12564779 0.46799887 0.1284431 -410.52 0 4900 -410.52 -410.52 0.17956357 0.26378853 0.099493819 0.17540835 -410.52 0 5000 -410.52 -410.52 0.0010950907 0.00044960821 -0.0018576737 0.0046933376 -410.52 0 5100 -410.52 -410.52 -7.5777404e-05 -4.8512703e-05 -5.2421321e-05 -0.00012639819 -410.52 0 5200 -410.52 -410.52 -3.195173e-07 -3.4368815e-07 -3.8222012e-07 -2.3264363e-07 -410.52 0 5293 -410.52 -410.52 6.4980353e-09 8.7094205e-09 -4.9154908e-09 1.5700176e-08 -410.52 0 Loop time of 0.769381 on 1 procs for 694 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.519642441 -410.519997529 -410.519997529 Force two-norm initial, final = 0.402226 1.60963e-11 Force max component initial, final = 0.345641 1.3424e-11 Final line search alpha, max atom move = 1 1.3424e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65635 | 0.65635 | 0.65635 | 0.0 | 85.31 Neigh | 0.022232 | 0.022232 | 0.022232 | 0.0 | 2.89 Comm | 0.022098 | 0.022098 | 0.022098 | 0.0 | 2.87 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.04 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.10 Other | | 0.06762 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19742 ave 19742 max 19742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19742 Ave neighs/atom = 170.19 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 : 5293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5293 -410.29451 -410.29451 1051.0611 -1597.9969 2186.1767 2565.0035 -410.29451 0 5300 -410.31813 -410.31813 -100.17848 -116.19368 -184.68116 0.33939893 -410.31813 0 5400 -410.32596 -410.32596 18.081678 -31.300198 22.343366 63.201867 -410.32596 0 5500 -410.32602 -410.32602 1.4638637 0.55759116 2.1653607 1.6686392 -410.32602 0 5600 -410.32602 -410.32602 0.129064 0.21938493 0.12755547 0.040251589 -410.32602 0 5700 -410.32602 -410.32602 -0.027672841 -0.029185607 -0.03040645 -0.023426465 -410.32602 0 5800 -410.32602 -410.32602 -1.9504522e-05 -3.7461639e-05 -2.885887e-05 7.8069422e-06 -410.32602 0 5900 -410.32602 -410.32602 -1.7598426e-08 3.3192981e-07 8.5605611e-08 -4.703307e-07 -410.32602 0 5990 -410.32602 -410.32602 1.0661544e-09 1.0482862e-08 -2.5391466e-09 -4.7452526e-09 -410.32602 0 Loop time of 0.747772 on 1 procs for 697 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.294513798 -410.326024495 -410.326024495 Force two-norm initial, final = 3.27635 1.06802e-11 Force max component initial, final = 2.19274 8.9801e-12 Final line search alpha, max atom move = 1 8.9801e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61324 | 0.61324 | 0.61324 | 0.0 | 82.01 Neigh | 0.049932 | 0.049932 | 0.049932 | 0.0 | 6.68 Comm | 0.022894 | 0.022894 | 0.022894 | 0.0 | 3.06 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.09 Other | | 0.0609 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 108 Dangerous builds = 60 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5990 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5990 -410.32591 -410.32591 0.91236728 0.69155143 0.73148002 1.3140704 -410.32591 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 5990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5990 -410.32591 -410.32591 0.91236728 0.69155143 0.73148002 1.3140704 -410.32591 0 6000 -410.32591 -410.32591 -0.38475003 -1.3925065 -0.65111148 0.88936793 -410.32591 0 6100 -410.32591 -410.32591 -0.011162424 0.018039226 0.032421606 -0.083948103 -410.32591 0 6200 -410.32591 -410.32591 0.00050171374 -0.00014721969 0.001753899 -0.00010153809 -410.32591 0 6300 -410.32591 -410.32591 0.000161045 0.00016464827 0.00011599182 0.0002024949 -410.32591 0 6372 -410.32591 -410.32591 1.3205315e-07 7.4738966e-06 -8.2316679e-06 1.1539307e-06 -410.32591 0 Loop time of 0.379331 on 1 procs for 382 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.325906117 -410.325906202 -410.325906202 Force two-norm initial, final = 0.0018812 1.10279e-08 Force max component initial, final = 0.00112417 7.04207e-09 Final line search alpha, max atom move = 1 7.04207e-09 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33524 | 0.33524 | 0.33524 | 0.0 | 88.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010411 | 0.010411 | 0.010411 | 0.0 | 2.74 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.10 Other | | 0.03323 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6372 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6372 -410.32587 -410.32587 0.2806874 0.20771253 0.22914016 0.40520952 -410.32587 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: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 6372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6372 -410.32587 -410.32587 0.2806874 0.20771253 0.22914016 0.40520952 -410.32587 0 6400 -410.32587 -410.32587 0.041432346 0.023881179 0.1419825 -0.04156664 -410.32587 0 6500 -410.32587 -410.32587 0.0054722385 0.0060883903 0.0055563621 0.0047719629 -410.32587 0 6600 -410.32587 -410.32587 0.0021054364 0.0019086608 0.0019492808 0.0024583677 -410.32587 0 6700 -410.32587 -410.32587 6.1652366e-05 5.3998134e-05 6.377959e-05 6.7179373e-05 -410.32587 0 6800 -410.32587 -410.32587 -5.6496889e-08 -3.6587264e-07 2.2185286e-07 -2.5470888e-08 -410.32587 0 6861 -410.32587 -410.32587 1.7550343e-09 9.8706789e-10 4.7369915e-09 -4.5895647e-10 -410.32587 0 Loop time of 0.492541 on 1 procs for 489 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.325870118 -410.325870194 -410.325870194 Force two-norm initial, final = 0.00124863 9.17758e-12 Force max component initial, final = 0.00054702 4.05243e-12 Final line search alpha, max atom move = 1 4.05243e-12 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43494 | 0.43494 | 0.43494 | 0.0 | 88.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014014 | 0.014014 | 0.014014 | 0.0 | 2.85 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.09 Other | | 0.04304 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6861 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6861 -410.32592 -410.32592 -0.35001736 -0.27546976 -0.27325414 -0.50132819 -410.32592 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: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 6861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6861 -410.32592 -410.32592 -0.35001736 -0.27546976 -0.27325414 -0.50132819 -410.32592 0 6900 -410.32592 -410.32592 0.00841511 -0.035519874 0.089140262 -0.028375058 -410.32592 0 6978 -410.32592 -410.32592 0.018069844 0.023351424 0.0073816767 0.023476432 -410.32592 0 Loop time of 0.1194 on 1 procs for 117 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 = -410.32591644 -410.325916516 -410.325916516 Force two-norm initial, final = 0.00129265 2.96507e-05 Force max component initial, final = 0.000557316 2.00837e-05 Final line search alpha, max atom move = 1 2.00837e-05 Iterations, force evaluations = 117 234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10551 | 0.10551 | 0.10551 | 0.0 | 88.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032542 | 0.0032542 | 0.0032542 | 0.0 | 2.73 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.09 Other | | 0.01051 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6978 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6978 -410.32588 -410.32588 0.2719827 0.22086829 0.20707526 0.38800455 -410.32588 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 6978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6978 -410.32588 -410.32588 0.2719827 0.22086829 0.20707526 0.38800455 -410.32588 0 6997 -410.32588 -410.32588 -0.060924941 -0.071976236 -0.055632338 -0.055166249 -410.32588 0 Loop time of 0.0212491 on 1 procs for 19 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.325883046 -410.325883065 -410.325883065 Force two-norm initial, final = 0.000726593 9.83206e-05 Force max component initial, final = 0.000331932 6.15746e-05 Final line search alpha, max atom move = 1 6.15746e-05 Iterations, force evaluations = 19 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018751 | 0.018751 | 0.018751 | 0.0 | 88.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 2.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.09 Other | | 0.001884 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6997 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6997 -410.32587 -410.32587 0.035638202 0.0053459673 0.018358495 0.083210144 -410.32587 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: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 6997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6997 -410.32587 -410.32587 0.035638202 0.0053459673 0.018358495 0.083210144 -410.32587 0 7000 -410.32587 -410.32587 0.0057188046 0.049112086 -0.082435138 0.050479466 -410.32587 0 7100 -410.32587 -410.32587 -6.7615502e-05 -0.0044059672 -0.0058159154 0.010019036 -410.32587 0 7200 -410.32587 -410.32587 3.4544602e-05 6.0215578e-05 2.9313292e-05 1.4104936e-05 -410.32587 0 7262 -410.32587 -410.32587 -2.6232716e-07 2.4323298e-05 -1.1423897e-05 -1.3686383e-05 -410.32587 0 Loop time of 0.276267 on 1 procs for 265 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.325870173 -410.325870194 -410.325870194 Force two-norm initial, final = 0.000586142 2.93574e-08 Force max component initial, final = 0.000266587 2.08082e-08 Final line search alpha, max atom move = 1 2.08082e-08 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24372 | 0.24372 | 0.24372 | 0.0 | 88.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075479 | 0.0075479 | 0.0075479 | 0.0 | 2.73 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.10 Other | | 0.02466 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7262 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7262 -410.32588 -410.32588 -0.061092676 -0.043450504 -0.05157807 -0.088249455 -410.32588 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 7262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7262 -410.32588 -410.32588 -0.061092676 -0.043450504 -0.05157807 -0.088249455 -410.32588 0 7300 -410.32588 -410.32588 -0.072365617 -0.068904013 -0.070641325 -0.077551513 -410.32588 0 7400 -410.32588 -410.32588 -0.0024677452 -0.0021870197 -0.0019034201 -0.0033127957 -410.32588 0 7500 -410.32588 -410.32588 -3.6717181e-06 2.8012489e-05 -1.1457651e-06 -3.7881878e-05 -410.32588 0 7600 -410.32588 -410.32588 -3.8875875e-07 -1.1832268e-06 8.8528217e-09 8.0977545e-09 -410.32588 0 7671 -410.32588 -410.32588 -1.3188166e-08 -1.1747369e-08 -1.5759791e-08 -1.2057337e-08 -410.32588 0 Loop time of 0.425177 on 1 procs for 409 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.325877889 -410.325877908 -410.325877908 Force two-norm initial, final = 0.000589752 2.33689e-11 Force max component initial, final = 0.000260626 1.34823e-11 Final line search alpha, max atom move = 1 1.34823e-11 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37525 | 0.37525 | 0.37525 | 0.0 | 88.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011641 | 0.011641 | 0.011641 | 0.0 | 2.74 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.09 Other | | 0.03783 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4374 ave 4374 max 4374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7671 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7671 -410.32587 -410.32587 0.050388534 0.036897887 0.041512073 0.072755643 -410.32587 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: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 7671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7671 -410.32587 -410.32587 0.050388534 0.036897887 0.041512073 0.072755643 -410.32587 0 7700 -410.32587 -410.32587 0.0024422643 -0.053504135 0.065635869 -0.0048049418 -410.32587 0 7800 -410.32587 -410.32587 2.069517e-05 -9.1231123e-06 4.1671984e-05 2.9536639e-05 -410.32587 0 7900 -410.32587 -410.32587 -2.5823744e-08 1.3299614e-07 -8.9289892e-08 -1.2117748e-07 -410.32587 0 7940 -410.32587 -410.32587 2.0382051e-08 6.4099926e-08 4.2576649e-08 -4.5530423e-08 -410.32587 0 Loop time of 0.283644 on 1 procs for 269 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.325871473 -410.325871478 -410.325871478 Force two-norm initial, final = 0.000302072 7.70106e-11 Force max component initial, final = 0.000133595 5.48365e-11 Final line search alpha, max atom move = 1 5.48365e-11 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24987 | 0.24987 | 0.24987 | 0.0 | 88.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079434 | 0.0079434 | 0.0079434 | 0.0 | 2.80 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.10 Other | | 0.02549 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7940 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7940 -410.32587 -410.32587 0.010805673 0.0064164491 0.010154263 0.015846307 -410.32587 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: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 7940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7940 -410.32587 -410.32587 0.010805673 0.0064164491 0.010154263 0.015846307 -410.32587 0 8000 -410.32587 -410.32587 -0.007033677 -0.035388653 0.019385857 -0.0050982346 -410.32587 0 8100 -410.32587 -410.32587 -6.4642363e-07 -8.5700566e-06 3.1677669e-05 -2.5046883e-05 -410.32587 0 8200 -410.32587 -410.32587 -1.3049743e-09 -7.1060217e-08 5.4241235e-08 1.2904059e-08 -410.32587 0 8254 -410.32587 -410.32587 -7.787502e-09 1.1455443e-08 -9.384088e-09 -2.5433861e-08 -410.32587 0 Loop time of 0.298945 on 1 procs for 314 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 = -410.325870189 -410.325870194 -410.325870194 Force two-norm initial, final = 0.000291094 2.56519e-11 Force max component initial, final = 0.000127056 2.17583e-11 Final line search alpha, max atom move = 1 2.17583e-11 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26499 | 0.26499 | 0.26499 | 0.0 | 88.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081055 | 0.0081055 | 0.0081055 | 0.0 | 2.71 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.02 Modify | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.10 Other | | 0.0255 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8254 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8254 -410.32587 -410.32587 -0.028178903 -0.023106121 -0.021283154 -0.040147435 -410.32587 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: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 8254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8254 -410.32587 -410.32587 -0.028178903 -0.023106121 -0.021283154 -0.040147435 -410.32587 0 8300 -410.32587 -410.32587 -0.026365712 -0.018985275 -0.051239385 -0.0088724742 -410.32587 0 8400 -410.32587 -410.32587 -0.00017562078 -0.00041282485 6.2646568e-06 -0.00012030216 -410.32587 0 8500 -410.32587 -410.32587 -1.7343894e-07 2.8230457e-06 3.3074397e-07 -3.6741065e-06 -410.32587 0 8569 -410.32587 -410.32587 1.2831882e-08 2.5141575e-08 -1.0548505e-08 2.3902574e-08 -410.32587 0 Loop time of 0.341886 on 1 procs for 315 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.325874052 -410.325874057 -410.325874057 Force two-norm initial, final = 0.000294135 3.85656e-11 Force max component initial, final = 0.000129687 2.15082e-11 Final line search alpha, max atom move = 1 2.15082e-11 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30102 | 0.30102 | 0.30102 | 0.0 | 88.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094991 | 0.0094991 | 0.0094991 | 0.0 | 2.78 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.09 Other | | 0.03099 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8569 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8569 -410.32587 -410.32587 0.019006449 0.015276941 0.014574817 0.027167589 -410.32587 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 8569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8569 -410.32587 -410.32587 0.019006449 0.015276941 0.014574817 0.027167589 -410.32587 0 8600 -410.32587 -410.32587 0.00054775778 0.0002794496 0.025229425 -0.023865601 -410.32587 0 8603 -410.32587 -410.32587 0.037072092 0.040708238 0.034373519 0.036134518 -410.32587 0 Loop time of 0.036005 on 1 procs for 34 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.325871481 -410.325871482 -410.325871482 Force two-norm initial, final = 0.000148534 5.51998e-05 Force max component initial, final = 6.56593e-05 3.48253e-05 Final line search alpha, max atom move = 1 3.48253e-05 Iterations, force evaluations = 34 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031756 | 0.031756 | 0.031756 | 0.0 | 88.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 2.68 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.05 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.07 Other | | 0.003241 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8603 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8603 -410.32587 -410.32587 0.046272974 0.048501388 0.041106546 0.049210988 -410.32587 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 8603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8603 -410.32587 -410.32587 0.046272974 0.048501388 0.041106546 0.049210988 -410.32587 0 8700 -410.32587 -410.32587 5.9147248e-06 -0.0010391874 0.00039465478 0.00066227675 -410.32587 0 8800 -410.32587 -410.32587 -1.2752654e-08 1.3291301e-08 -5.5507908e-08 3.9586456e-09 -410.32587 0 8836 -410.32587 -410.32587 1.0378755e-07 -4.397502e-08 2.4012369e-08 3.3132531e-07 -410.32587 0 Loop time of 0.235455 on 1 procs for 233 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.325870193 -410.325870194 -410.325870194 Force two-norm initial, final = 0.000160747 2.97601e-10 Force max component initial, final = 6.3968e-05 2.83444e-10 Final line search alpha, max atom move = 1 2.83444e-10 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20807 | 0.20807 | 0.20807 | 0.0 | 88.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064173 | 0.0064173 | 0.0064173 | 0.0 | 2.73 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.10 Other | | 0.02071 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8836 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8836 -410.32587 -410.32587 -0.00053051349 0.00044143665 -0.0011342333 -0.00089874382 -410.32587 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 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 : 8836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8836 -410.32587 -410.32587 -0.00053051349 0.00044143665 -0.0011342333 -0.00089874382 -410.32587 0 8900 -410.32587 -410.32587 0.0016065992 0.0023878368 0.00073956998 0.0016923908 -410.32587 0 9000 -410.32587 -410.32587 -6.7581645e-08 -2.913648e-07 -1.3609696e-07 2.2471683e-07 -410.32587 0 9100 -410.32587 -410.32587 -2.0092159e-08 9.1929288e-08 -2.4486095e-08 -1.2771967e-07 -410.32587 0 9200 -410.32587 -410.32587 -9.4521701e-08 -9.4359842e-08 -6.9227011e-08 -1.1997825e-07 -410.32587 0 9206 -410.32587 -410.32587 -5.753443e-09 -1.6723393e-10 -7.8854877e-09 -9.2076074e-09 -410.32587 0 Loop time of 0.359019 on 1 procs for 370 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 = -410.325870191 -410.325870193 -410.325870193 Force two-norm initial, final = 0.000145254 2.03624e-11 Force max component initial, final = 6.2721e-05 7.87697e-12 Final line search alpha, max atom move = 1 7.87697e-12 Iterations, force evaluations = 370 739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31805 | 0.31805 | 0.31805 | 0.0 | 88.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097225 | 0.0097225 | 0.0097225 | 0.0 | 2.71 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.10 Other | | 0.03083 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4366 ave 4366 max 4366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19718 ave 19718 max 19718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19718 Ave neighs/atom = 169.983 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:11 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 ***********************************************************